************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 19:24:21 2020 Host name : nazare086.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.08684119 Isotope 1 1 : 0.00000000 0.00000000 -3.01315881 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 -3.0131588108 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0868411892 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 : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.636156 0.000000 1.000000 0.000000 IC 2.636156 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 191710.58 MHz ( 6.394777 cm-1) @ Nuclear repulsion energy : 5.483870967742 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 -1.53685859 -3.90630466 -13.03002979 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120151 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.06 seconds Total CPU time used in HERMIT: 2.41 seconds Total wall time used in HERMIT: 0.62 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 -104.884266 -10.684178 -8.072377 -2.420398 -0.672304 -0.320061 -0.222224 -0.179212 -0.021129 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:24:21 2020 Host name : nazare086.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.82 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -459.995352703 1.40D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004240 @ MULPOP H 0.09; Cl -0.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.056064901 2.62D-01 -6.07D-02 5 2 2 0 Virial theorem: -V/T = 1.999678 @ MULPOP H 0.19; Cl -0.19; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.060337479 8.01D-02 -4.27D-03 5 2 2 0 Virial theorem: -V/T = 2.001056 @ MULPOP H 0.19; Cl -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.060848231 2.16D-02 -5.11D-04 5 2 2 0 Virial theorem: -V/T = 2.000646 @ MULPOP H 0.20; Cl -0.20; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.060940647 6.58D-03 -9.24D-05 5 2 2 0 Virial theorem: -V/T = 2.000684 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 6 -460.060950420 1.64D-03 -9.77D-06 5 2 2 0 Virial theorem: -V/T = 2.000692 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 7 -460.060950839 2.80D-04 -4.19D-07 5 2 2 0 Virial theorem: -V/T = 2.000694 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -460.060950851 7.07D-05 -1.19D-08 5 2 2 0 Virial theorem: -V/T = 2.000694 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -460.060950852 1.19D-05 -7.16D-10 5 2 2 0 Virial theorem: -V/T = 2.000694 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 10 -460.060950852 1.24D-06 -1.72D-11 5 2 2 0 Virial theorem: -V/T = 2.000694 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 11 -460.060950852 3.31D-07 -2.27D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.060950851632 3.31D-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 -104.85947172 -10.57971786 -8.04629649 -1.07147633 -0.54942930 0.03385441 0.23622889 0.25276449 0.36147229 0.52378449 0.63756110 0.93673998 0.96569805 1.12121221 1.42092376 1.47389429 1.47828943 1.51154306 2.02891080 2.16267366 2.24007328 2.41098344 2.50150218 3.09365756 3.28517349 2 B1 -8.04495547 -0.46868760 0.30155995 0.42625624 0.71960965 1.13981880 1.44112454 1.56513700 1.66020592 1.92608105 2.31160710 2.67260016 3.92679513 4.01889872 4.09301591 4.30099156 4.49684853 4.58604947 6.00154425 6.23165592 6.77956264 8.54294357 3 B2 -8.04495547 -0.46868760 0.30155995 0.42625624 0.71960965 1.13981880 1.44112454 1.56513700 1.66020592 1.92608105 2.31160710 2.67260016 3.92679513 4.01889872 4.09301591 4.30099156 4.49684853 4.58604947 6.00154425 6.23165592 6.77956264 8.54294357 4 A2 0.52378449 1.47828943 1.51154306 2.16267366 3.93453781 3.94667273 4.01839286 4.31002936 6.18454304 8.11931310 8.71472381 E(LUMO) : 0.03385441 au (symmetry 1) - E(HOMO) : -0.46868760 au (symmetry 3) ------------------------------------------ gap : 0.50254201 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.478 0.401 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.060950851632 @ Nuclear repulsion: 5.483870967742 @ Electronic energy: -465.544821819374 @ Final gradient norm: 0.000000330756 Date and time (Linux) : Wed Jan 22 19:24:22 2020 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0004 -0.0002 0.1859 0.6021 0.6343 0.1294 2 H :s -0.0000 0.0000 -0.0002 -0.0058 -0.0201 0.0175 -0.2274 3 H :s -0.0000 0.0004 0.0001 -0.0468 -0.0439 -0.3474 2.1056 4 H :s -0.0000 0.0002 -0.0000 -0.0444 -0.0773 1.1694 -1.6283 5 H :pz -0.0000 -0.0001 -0.0002 -0.0013 0.0028 0.0234 -0.0699 6 H :pz 0.0001 0.0001 0.0004 0.0164 0.0078 -0.1035 0.2613 7 H :pz -0.0000 0.0002 -0.0000 0.0087 0.0266 0.0346 -0.1533 8 H :dxx -0.0000 -0.0000 0.0000 0.0002 0.0003 0.0030 -0.0103 9 H :dyy -0.0000 -0.0000 0.0000 0.0002 0.0003 0.0030 -0.0103 11 H :dxx -0.0000 -0.0000 -0.0000 0.0010 -0.0005 0.0248 -0.1292 12 H :dyy -0.0000 -0.0000 -0.0000 0.0010 -0.0005 0.0248 -0.1292 13 H :dzz 0.0000 0.0001 0.0001 0.0033 0.0033 0.0275 -0.1241 14 H :fxxz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0106 -0.0275 15 H :fyyz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0106 -0.0275 16 H :fzzz -0.0000 0.0000 -0.0000 -0.0009 0.0006 0.0095 -0.0266 17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0002 -0.0057 18 Cl :s 0.0025 -1.0032 0.0015 -0.0013 -0.0074 -0.0083 -0.0984 19 Cl :s 0.0065 -0.0093 -0.0079 0.9648 -0.2033 -0.2356 -0.2063 20 Cl :s 0.0011 0.0093 -0.0009 0.0183 0.0183 0.0692 1.8089 21 Cl :s -0.0034 -0.0168 0.0011 -0.0353 -0.0062 0.3341 -1.4048 22 Cl :s -0.0015 0.0008 0.0021 -0.0116 -0.1236 -1.3164 -3.3136 23 Cl :pz -0.0023 -0.0049 0.9879 0.0014 0.0127 -0.1033 -0.0302 24 Cl :pz -0.0076 -0.0271 -0.0386 -0.0216 -0.7042 0.1735 0.1342 25 Cl :pz 0.0044 0.0171 0.0249 0.0102 0.0038 0.4846 0.1459 26 Cl :pz 0.0046 0.0172 0.0253 -0.0186 -0.0388 -0.8010 -0.1983 27 Cl :pz 0.0017 0.0062 0.0081 0.0051 0.0299 0.7379 0.0563 28 Cl :dxx -0.0006 0.0030 0.0012 -0.0004 -0.0078 -0.0084 0.0350 29 Cl :dyy -0.0006 0.0030 0.0012 -0.0004 -0.0078 -0.0084 0.0350 30 Cl :dzz -0.0006 -0.0001 -0.0011 0.0028 0.0177 0.0202 0.0928 31 Cl :dxx -0.0001 -0.0037 -0.0008 0.0024 0.0114 0.0221 0.2498 32 Cl :dyy -0.0001 -0.0037 -0.0008 0.0024 0.0114 0.0221 0.2498 33 Cl :dzz 0.0000 0.0048 0.0058 -0.0004 -0.0100 -0.0100 0.2106 34 Cl :dxx -0.0001 0.0011 0.0002 0.0039 0.0045 0.1176 0.6403 35 Cl :dyy -0.0001 0.0011 0.0002 0.0039 0.0045 0.1176 0.6403 36 Cl :dzz -0.0001 0.0009 0.0001 0.0051 0.0324 0.1148 0.7820 40 Cl :fxxz -0.0001 -0.0006 -0.0009 0.0030 0.0067 0.1059 0.0316 41 Cl :fyyz -0.0001 -0.0006 -0.0009 0.0030 0.0067 0.1059 0.0316 42 Cl :fzzz -0.0001 -0.0005 -0.0010 0.0012 0.0006 0.1101 0.0305 43 Cl :g500 -0.0000 0.0007 0.0002 0.0000 -0.0013 -0.0018 0.0126 44 Cl :g500 -0.0001 0.0014 0.0003 0.0001 -0.0026 -0.0036 0.0252 45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0014 0.0034 0.0288 46 Cl :g500 -0.0000 0.0007 0.0002 0.0000 -0.0013 -0.0018 0.0126 47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0014 0.0034 0.0288 48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0009 0.0035 0.0051 0.0197 Orbital 8 9 10 11 12 13 14 1 H :s 0.0349 0.1982 0.0000 -0.2247 0.4148 0.9320 2.2999 2 H :s 0.1169 0.0407 -0.0000 -0.1861 -0.0352 -0.0866 1.4454 3 H :s -1.0691 -0.1163 -0.0000 1.7347 0.6860 0.9873 -7.0768 4 H :s 1.1178 -2.4195 -0.0000 -0.5820 -0.1784 1.8987 -0.0435 5 H :pz -0.0039 -0.1635 0.0000 -0.4804 0.1564 0.6809 -0.2530 6 H :pz -0.0013 0.5628 -0.0000 1.7550 -0.5936 -2.5234 0.9519 7 H :pz -0.1504 -0.6188 0.0000 -0.9676 0.9880 3.0475 -1.4176 8 H :dxx 0.0031 -0.0031 0.0011 -0.0053 0.0067 0.0128 0.0238 9 H :dyy 0.0031 -0.0031 -0.0011 -0.0053 0.0067 0.0128 0.0238 10 H :dzz 0.0053 -0.0021 0.0000 -0.0074 -0.0022 -0.0016 0.0339 11 H :dxx 0.0608 0.0053 -0.0072 -0.0967 0.0088 0.0177 0.5514 12 H :dyy 0.0608 0.0053 0.0072 -0.0967 0.0088 0.0177 0.5514 13 H :dzz 0.0476 -0.0438 -0.0000 -0.0552 0.0686 0.1773 0.4461 14 H :fxxz -0.0022 -0.0634 0.0006 -0.1747 0.0605 0.2494 -0.0900 15 H :fyyz -0.0022 -0.0634 -0.0006 -0.1747 0.0605 0.2494 -0.0900 16 H :fzzz 0.0003 -0.0581 0.0000 -0.1797 0.0588 0.2569 -0.0943 17 Cl :s -0.0113 0.0064 0.0000 -0.0033 0.0295 -0.0113 0.0033 18 Cl :s -0.1903 0.1104 0.0000 -0.0612 0.5636 -0.2177 0.0593 19 Cl :s -0.2326 0.1196 0.0000 -0.1481 2.1211 -0.8810 0.1873 20 Cl :s 3.8886 -2.4933 -0.0000 1.2099 -11.0544 5.1316 -1.4592 21 Cl :s -1.7613 -0.1927 0.0000 -0.9589 12.6969 -3.8722 1.8667 22 Cl :s -10.3246 10.0611 0.0000 -2.0526 13.4096 -12.3487 2.4661 23 Cl :pz 0.4148 0.9362 -0.0000 -0.5286 -0.3799 -0.1121 0.9143 24 Cl :pz 1.6288 3.7001 -0.0000 -1.8950 -0.9916 0.0044 2.8882 25 Cl :pz -2.0396 -4.1704 0.0000 2.3637 2.6965 1.5388 -5.1749 26 Cl :pz 3.6088 6.7922 0.0000 -3.9506 -5.4929 -3.3345 9.1073 27 Cl :pz -1.1731 -3.9315 0.0000 1.3192 0.9123 2.1265 -2.2191 28 Cl :dxx 0.1148 -0.0547 -0.0683 0.0818 -0.2873 0.1455 -0.0619 29 Cl :dyy 0.1148 -0.0547 0.0683 0.0818 -0.2873 0.1455 -0.0619 30 Cl :dzz 0.0987 -0.0901 0.0000 -0.0554 -0.2732 0.0313 0.0289 31 Cl :dxx 0.5132 -0.3558 -0.0531 0.1575 -1.4818 0.6850 -0.1326 32 Cl :dyy 0.5132 -0.3558 0.0531 0.1575 -1.4818 0.6850 -0.1326 33 Cl :dzz 0.5349 -0.3045 -0.0000 0.1677 -1.5220 0.8281 -0.3408 34 Cl :dxx 1.7644 -1.4902 -0.4864 0.6868 -3.3528 2.4045 -0.4342 35 Cl :dyy 1.7644 -1.4902 0.4864 0.6868 -3.3528 2.4045 -0.4342 36 Cl :dzz 1.8263 -1.2117 -0.0000 -0.0581 -3.9356 0.9036 0.0392 37 Cl :fxxz -0.0152 -0.0218 -0.0002 0.0082 0.0315 0.0321 -0.0450 38 Cl :fyyz -0.0152 -0.0218 0.0002 0.0082 0.0315 0.0321 -0.0450 39 Cl :fzzz -0.0086 -0.0075 -0.0000 0.0084 0.0193 0.0040 -0.0259 40 Cl :fxxz -0.4712 -0.8774 0.0040 0.5106 0.7406 0.4685 -1.2122 41 Cl :fyyz -0.4712 -0.8774 -0.0040 0.5106 0.7406 0.4685 -1.2122 42 Cl :fzzz -0.4936 -0.9394 0.0000 0.5351 0.7990 0.6027 -1.4207 43 Cl :g500 0.0308 -0.0143 0.0084 0.0096 -0.0829 0.0336 -0.0214 44 Cl :g500 0.0617 -0.0286 -0.0000 0.0192 -0.1658 0.0671 -0.0427 45 Cl :g500 0.0581 -0.0441 0.0071 0.0258 -0.1472 0.0684 -0.0065 46 Cl :g500 0.0308 -0.0143 -0.0084 0.0096 -0.0829 0.0336 -0.0214 47 Cl :g500 0.0581 -0.0441 -0.0071 0.0258 -0.1472 0.0684 -0.0065 48 Cl :g500 0.0272 -0.0266 0.0000 0.0053 -0.0702 0.0230 0.0152 Orbital 15 1 H :s -0.4809 2 H :s -0.6578 3 H :s 3.2807 4 H :s -0.6411 5 H :pz 0.7229 6 H :pz -2.8923 7 H :pz 1.8834 10 H :dzz -0.0151 11 H :dxx -0.1851 12 H :dyy -0.1851 13 H :dzz -0.2482 14 H :fxxz 0.2514 15 H :fyyz 0.2514 16 H :fzzz 0.2855 18 Cl :s 0.1488 19 Cl :s 0.5760 20 Cl :s -3.3616 21 Cl :s 3.0403 22 Cl :s 5.1220 23 Cl :pz 3.0033 24 Cl :pz 9.8438 25 Cl :pz -14.2553 26 Cl :pz 23.8658 27 Cl :pz -4.4269 28 Cl :dxx 0.0733 29 Cl :dyy 0.0733 30 Cl :dzz -0.3947 31 Cl :dxx -0.7080 32 Cl :dyy -0.7080 33 Cl :dzz 0.0591 34 Cl :dxx -1.3459 35 Cl :dyy -1.3459 36 Cl :dzz -1.2897 37 Cl :fxxz -0.0702 38 Cl :fyyz -0.0702 39 Cl :fzzz -0.0500 40 Cl :fxxz -3.0906 41 Cl :fyyz -3.0906 42 Cl :fzzz -3.2497 43 Cl :g500 0.0243 44 Cl :g500 0.0487 45 Cl :g500 -0.1048 46 Cl :g500 0.0243 47 Cl :g500 -0.1048 48 Cl :g500 -0.1162 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0042 0.0501 -0.4501 -0.6439 -0.1258 -0.5487 2 H :px 0.0001 0.0075 -0.1742 1.6192 2.3582 0.4778 2.0763 3 H :px 0.0001 -0.0195 0.1005 -0.9465 -1.5707 -0.1585 -0.2974 4 H :dxz -0.0000 -0.0002 -0.0001 -0.0020 0.0018 -0.0007 -0.0157 5 H :dxz 0.0001 -0.0032 -0.0082 0.0070 -0.0075 0.0312 0.1449 6 H :fxxx -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099 7 H :fxyy -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099 8 H :fxzz -0.0000 -0.0015 0.0177 -0.1690 -0.2450 -0.0468 -0.2112 9 Cl :px 1.0017 0.0069 -1.2347 -0.1642 -0.0828 3.2812 -0.2588 10 Cl :px 0.0016 -0.9524 -4.7452 -0.5654 -0.2597 10.5262 -0.8812 11 Cl :px -0.0045 -0.0268 5.3571 0.6871 0.4010 -15.8527 1.1118 12 Cl :px -0.0033 0.0261 -8.4715 -1.0316 -0.7059 26.1590 -1.6172 13 Cl :px -0.0007 -0.0352 3.2543 0.6284 0.5960 -4.8377 0.3866 14 Cl :dxz -0.0029 0.0028 -0.0052 0.1152 -0.1195 -0.0132 -0.7335 15 Cl :dxz 0.0081 -0.0017 -0.0052 0.0055 -0.0747 0.0180 1.2955 16 Cl :dxz -0.0001 0.0074 -0.0408 0.5255 -0.9867 -0.0043 0.9181 17 Cl :fxxx 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074 18 Cl :fxyy 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074 19 Cl :fxzz 0.0007 -0.0005 0.0152 -0.0051 -0.0050 -0.0665 -0.0156 20 Cl :fxxx 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622 21 Cl :fxyy 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622 22 Cl :fxzz 0.0001 -0.0079 1.1456 0.1519 0.1019 -3.6002 0.5036 23 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447 24 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447 25 Cl :g500 -0.0008 0.0004 0.0005 0.0018 0.0106 -0.0029 -0.2422 Orbital 8 9 10 11 12 1 H :px 0.0000 0.6600 -2.1475 -0.0874 0.2642 2 H :px -0.0000 -2.5390 8.1780 0.3183 -1.0063 3 H :px -0.0000 1.0777 -1.6123 -0.1413 0.9678 4 H :dxz -0.0000 0.0161 0.0128 0.0088 -0.1381 5 H :dxz -0.0000 -0.1054 -0.1150 -0.0690 1.3180 6 H :fxxx -0.0009 0.2445 -0.8168 -0.0345 0.1001 7 H :fxyy 0.0026 0.2445 -0.8168 -0.0345 0.1001 8 H :fxzz 0.0000 0.2700 -0.8080 -0.0277 0.0904 9 Cl :px 0.0000 0.0994 -0.3012 1.0126 -0.3577 10 Cl :px 0.0000 0.3777 -1.0124 4.6893 -1.1096 11 Cl :px -0.0000 -0.6156 1.5087 -11.4373 0.7101 12 Cl :px -0.0000 1.2866 -2.5531 30.8437 0.5560 13 Cl :px -0.0000 -0.4393 0.6552 -2.7238 0.1502 14 Cl :dxz -0.0000 -0.5774 0.1075 0.0163 0.0617 15 Cl :dxz 0.0000 0.9836 -0.1329 -0.0464 0.0026 16 Cl :dxz -0.0000 0.8984 -0.1549 -0.0836 0.8008 17 Cl :fxxx 0.0216 -0.0159 0.0012 -0.1835 -0.0242 18 Cl :fxyy -0.0649 -0.0159 0.0012 -0.1835 -0.0242 19 Cl :fxzz 0.0000 0.0354 0.0353 -0.1827 0.0354 20 Cl :fxxx -0.2167 -0.0431 0.4236 -4.2140 0.0472 21 Cl :fxyy 0.6501 -0.0431 0.4236 -4.2140 0.0472 22 Cl :fxzz -0.0000 -0.7004 0.0728 -4.1533 -0.6176 23 Cl :g500 0.0006 -0.1831 0.0299 0.0073 0.0108 24 Cl :g500 -0.0017 -0.1831 0.0299 0.0073 0.0108 25 Cl :g500 -0.0000 -0.1864 0.0112 0.0097 -0.0575 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0042 0.0501 -0.4501 -0.6439 -0.1258 -0.5487 2 H :py 0.0001 0.0075 -0.1742 1.6192 2.3582 0.4778 2.0763 3 H :py 0.0001 -0.0195 0.1005 -0.9465 -1.5707 -0.1585 -0.2974 4 H :dyz -0.0000 -0.0002 -0.0001 -0.0020 0.0018 -0.0007 -0.0157 5 H :dyz 0.0001 -0.0032 -0.0082 0.0070 -0.0075 0.0312 0.1449 6 H :fxxy -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099 7 H :fyyy -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099 8 H :fyzz -0.0000 -0.0015 0.0177 -0.1690 -0.2450 -0.0468 -0.2112 9 Cl :py 1.0017 0.0069 -1.2347 -0.1642 -0.0828 3.2812 -0.2588 10 Cl :py 0.0016 -0.9524 -4.7452 -0.5654 -0.2597 10.5262 -0.8812 11 Cl :py -0.0045 -0.0268 5.3571 0.6871 0.4010 -15.8527 1.1118 12 Cl :py -0.0033 0.0261 -8.4715 -1.0316 -0.7059 26.1590 -1.6172 13 Cl :py -0.0007 -0.0352 3.2543 0.6284 0.5960 -4.8377 0.3866 14 Cl :dyz -0.0029 0.0028 -0.0052 0.1152 -0.1195 -0.0132 -0.7335 15 Cl :dyz 0.0081 -0.0017 -0.0052 0.0055 -0.0747 0.0180 1.2955 16 Cl :dyz -0.0001 0.0074 -0.0408 0.5255 -0.9867 -0.0043 0.9181 17 Cl :fxxy 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074 18 Cl :fyyy 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074 19 Cl :fyzz 0.0007 -0.0005 0.0152 -0.0051 -0.0050 -0.0665 -0.0156 20 Cl :fxxy 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622 21 Cl :fyyy 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622 22 Cl :fyzz 0.0001 -0.0079 1.1456 0.1519 0.1019 -3.6002 0.5036 23 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447 24 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447 25 Cl :g500 -0.0008 0.0004 0.0005 0.0018 0.0106 -0.0029 -0.2422 Orbital 8 9 10 11 12 1 H :py 0.0000 0.6600 -2.1475 -0.0874 0.2642 2 H :py -0.0000 -2.5390 8.1780 0.3183 -1.0063 3 H :py -0.0000 1.0777 -1.6123 -0.1413 0.9678 4 H :dyz -0.0000 0.0161 0.0128 0.0088 -0.1381 5 H :dyz -0.0000 -0.1054 -0.1150 -0.0690 1.3180 6 H :fxxy 0.0026 0.2445 -0.8168 -0.0345 0.1001 7 H :fyyy -0.0009 0.2445 -0.8168 -0.0345 0.1001 8 H :fyzz 0.0000 0.2700 -0.8080 -0.0277 0.0904 9 Cl :py 0.0000 0.0994 -0.3012 1.0126 -0.3577 10 Cl :py 0.0000 0.3777 -1.0124 4.6893 -1.1096 11 Cl :py -0.0000 -0.6156 1.5087 -11.4373 0.7101 12 Cl :py -0.0000 1.2866 -2.5531 30.8437 0.5560 13 Cl :py -0.0000 -0.4393 0.6552 -2.7238 0.1502 14 Cl :dyz -0.0000 -0.5774 0.1075 0.0163 0.0617 15 Cl :dyz 0.0000 0.9836 -0.1329 -0.0464 0.0026 16 Cl :dyz -0.0000 0.8984 -0.1549 -0.0836 0.8008 17 Cl :fxxy -0.0649 -0.0159 0.0012 -0.1835 -0.0242 18 Cl :fyyy 0.0216 -0.0159 0.0012 -0.1835 -0.0242 19 Cl :fyzz 0.0000 0.0354 0.0353 -0.1827 0.0354 20 Cl :fxxy 0.6501 -0.0431 0.4236 -4.2140 0.0472 21 Cl :fyyy -0.2167 -0.0431 0.4236 -4.2140 0.0472 22 Cl :fyzz -0.0000 -0.7004 0.0728 -4.1533 -0.6176 23 Cl :g500 -0.0017 -0.1831 0.0299 0.0073 0.0108 24 Cl :g500 0.0006 -0.1831 0.0299 0.0073 0.0108 25 Cl :g500 -0.0000 -0.1864 0.0112 0.0097 -0.0575 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0023 -0.0148 0.0362 -0.1372 0.0086 0.0000 -0.0002 2 H :dxy 0.0144 0.0953 -0.2462 1.0623 -0.1724 0.0000 0.0599 3 H :fxyz -0.0011 -0.0054 -0.0030 -0.0092 0.1322 0.0000 -0.0090 4 Cl :dxy 0.1367 -0.9013 -0.2046 0.0747 -0.0971 0.0000 -0.3694 5 Cl :dxy 0.1063 1.5693 0.3726 -0.1420 -0.5467 -0.0000 -2.4124 6 Cl :dxy 0.9728 0.9790 0.2715 -0.2239 -0.1127 0.0000 -0.6096 7 Cl :fxyz 0.0004 0.0229 -0.0956 -0.0157 -0.1197 0.0000 0.0728 8 Cl :fxyz -0.0081 -0.1936 0.9605 0.4451 0.0421 -0.0000 -0.0258 9 Cl :g500 -0.0168 -0.2911 -0.0681 0.0205 -0.0098 -0.2887 0.4434 10 Cl :g500 -0.0168 -0.2911 -0.0681 0.0205 -0.0098 0.2887 0.4434 11 Cl :g500 -0.0143 -0.2920 -0.0747 0.0712 0.7154 0.0000 0.2710 Orbital 8 9 10 1 H :dxy 0.0010 0.0442 -1.2337 2 H :dxy -0.1288 0.0642 0.6436 3 H :fxyz 0.0410 1.0041 0.0595 4 Cl :dxy 0.0188 0.0819 -0.0103 5 Cl :dxy 0.0763 -0.1788 0.0289 6 Cl :dxy 0.0434 -0.0396 -0.0743 7 Cl :fxyz 1.2608 -0.1012 -0.0532 8 Cl :fxyz -0.7189 0.1876 0.1120 9 Cl :g500 -0.0265 0.0413 0.0087 10 Cl :g500 -0.0265 0.0413 0.0087 11 Cl :g500 0.0508 -0.1451 -0.0450 Total CPU time used in SIRIUS : 1.55 seconds Total wall time used in SIRIUS : 0.42 seconds Date and time (Linux) : Wed Jan 22 19:24:22 2020 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.4202340761056576 Iter. 1: Coupled cluster CC2 energy : -460.4201900034462938 Iter. 2: Coupled cluster CC2 energy : -460.4218232645974354 Iter. 3: Coupled cluster CC2 energy : -460.4220053399585026 Iter. 4: Coupled cluster CC2 energy : -460.4219606708894617 Iter. 5: Coupled cluster CC2 energy : -460.4219606464536696 Iter. 6: Coupled cluster CC2 energy : -460.4219629300542351 Iter. 7: Coupled cluster CC2 energy : -460.4219626292108387 Iter. 8: Coupled cluster CC2 energy : -460.4219625256820905 Iter. 9: Coupled cluster CC2 energy : -460.4219625512137100 Iter. 10: Coupled cluster CC2 energy : -460.4219625528354527 CC2 energy converged to within 0.10D-07 is -460.421962552835 Final 2-norm of the CC vector function: 2.99220076D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0609508516 Total MP2 energy: -460.4202340761 Total CC2 energy: -460.4219625528 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3598337490 9.7915743967 2 0.4984399928 13.5632421507 3 0.5277709558 14.3613782532 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.062128803801045 @@ 1 2 -459.923522560000208 @@ 1 3 -459.894191597034137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8651 % Double Excitation Contribution : 3.1349 % ||T1||/||T2|| : 5.5587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.940954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.058061 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.035519 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.044054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8400 % Double Excitation Contribution : 3.1600 % ||T1||/||T2|| : 5.5358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.675131 | | 3 3 | 1 2 | 285 | | -0.675131 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.046372 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.046372 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.046967 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.046967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3091 % Double Excitation Contribution : 3.6909 % ||T1||/||T2|| : 5.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.713857 | | 1 1 | 3 5 | 175 | | -0.319161 | | 2 2 | 1 2 | 239 | | -0.341624 | | 2 2 | 2 2 | 240 | | 0.203663 | | 3 3 | 1 2 | 285 | | -0.341624 | | 3 3 | 2 2 | 286 | | 0.203663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.042394 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.045001 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.045001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196274 Printed all double excitations greater than 0.038423 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2104478078 5.7265761547 2 0.4653873391 12.6638336900 3 0.4847302920 13.1901822133 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.211514745016075 @@ 1 2 -459.956575213760743 @@ 1 3 -459.937232260853591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4808 % Double Excitation Contribution (+/-): 0.1407 % / 0.3785 % ||T1||/||T2|| : 13.8415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.931420 | | 1 1 | 2 5 | 174 | | 0.283415 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014969 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.015547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0970 % Double Excitation Contribution (+/-): 0.3466 % / 0.5564 % ||T1||/||T2|| : 10.4757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.659478 | | 2 2 | 2 2 | 240 | | -0.207109 | | 3 3 | 1 2 | 285 | | 0.659478 | | 3 3 | 2 2 | 286 | | -0.207109 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.023177 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.023177 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9410 % Double Excitation Contribution (+/-): 0.3032 % / 0.7558 % ||T1||/||T2|| : 9.6660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.667737 | | 2 2 | 2 2 | 240 | | 0.204859 | | 3 3 | 1 2 | 285 | | 0.667737 | | 3 3 | 2 2 | 286 | | -0.204859 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.022643 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.022643 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020581 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1914670683 5.2100839587 2 0.4248549303 11.5608907422 3 0.4648808159 12.6500504925 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.230495484548328 @@ 2 2 -459.997107622523686 @@ 2 3 -459.957081736964255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3388 % Double Excitation Contribution : 4.6612 % ||T1||/||T2|| : 4.5226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.945521 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.116690 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.052605 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.045603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5631 % Double Excitation Contribution : 4.4369 % ||T1||/||T2|| : 4.6409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.918534 | | 1 2 | 3 2 | 161 | | 0.249723 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.053296 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.093292 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.076393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.195513 Printed all double excitations greater than 0.042128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9595 % Double Excitation Contribution : 4.0405 % ||T1||/||T2|| : 4.8733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.222638 | | 1 2 | 3 2 | 161 | | 0.942950 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.041228 | | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.056601 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.072190 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.048764 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.055510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195918 Printed all double excitations greater than 0.040202 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1724512826 4.6926381093 2 0.4090469581 11.1307339379 3 0.4561915998 12.4136048954 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.249511270198525 @@ 2 2 -460.012915594693027 @@ 2 3 -459.965770953040362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8357 % Double Excitation Contribution (+/-): 0.2266 % / 0.9377 % ||T1||/||T2|| : 9.2135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.954106 | | 1 2 | 2 2 | 160 | | 0.210916 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.048465 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.024426 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7254 % Double Excitation Contribution (+/-): 0.3841 % / 0.8905 % ||T1||/||T2|| : 8.8007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.896349 | | 1 2 | 3 2 | 161 | | 0.334440 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.025159 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.037487 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.042578 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6095 % Double Excitation Contribution (+/-): 0.4298 % / 0.9607 % ||T1||/||T2|| : 8.4212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.295530 | | 1 2 | 3 2 | 161 | | 0.927532 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.023731 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.028413 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031060 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.030537 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.026875 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.027067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023584 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1914670683 5.2100839587 2 0.4248549303 11.5608907422 3 0.4648808159 12.6500504925 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.230495484548328 @@ 3 2 -459.997107622523686 @@ 3 3 -459.957081736964255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3388 % Double Excitation Contribution : 4.6612 % ||T1||/||T2|| : 4.5226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.945521 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.045603 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.116690 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.052605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5631 % Double Excitation Contribution : 4.4369 % ||T1||/||T2|| : 4.6409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.918534 | | 1 3 | 3 2 | 183 | | 0.249723 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.053296 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.076393 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.093292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.195513 Printed all double excitations greater than 0.042128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9595 % Double Excitation Contribution : 4.0405 % ||T1||/||T2|| : 4.8733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.222638 | | 1 3 | 3 2 | 183 | | 0.942950 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.056601 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.041228 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.048764 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.055510 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.072190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195918 Printed all double excitations greater than 0.040202 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1724512826 4.6926381093 2 0.4090469581 11.1307339379 3 0.4561915998 12.4136048954 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.249511270198582 @@ 3 2 -460.012915594693027 @@ 3 3 -459.965770953040362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8357 % Double Excitation Contribution (+/-): 0.2266 % / 0.9377 % ||T1||/||T2|| : 9.2135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.954106 | | 1 3 | 2 2 | 182 | | 0.210916 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025222 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.048465 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.024426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7254 % Double Excitation Contribution (+/-): 0.3841 % / 0.8905 % ||T1||/||T2|| : 8.8007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.896349 | | 1 3 | 3 2 | 183 | | 0.334440 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.025159 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024921 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.037487 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.042578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6095 % Double Excitation Contribution (+/-): 0.4298 % / 0.9607 % ||T1||/||T2|| : 8.4212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.295530 | | 1 3 | 3 2 | 183 | | 0.927532 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.023731 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.028413 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.030537 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.026875 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.027067 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023584 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4984398923 13.5632394148 2 0.5006833862 13.6242879907 3 0.5488012396 14.9336413867 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.923522660539277 @@ 4 2 -459.921279166587567 @@ 4 3 -459.873161313197670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3468 % Double Excitation Contribution : 3.6532 % ||T1||/||T2|| : 5.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.673417 | | 3 2 | 1 2 | 79 | | 0.673401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.046247 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050165 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043531 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.046249 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043532 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4826 % Double Excitation Contribution : 3.5174 % ||T1||/||T2|| : 5.2373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.666023 | | 3 2 | 1 2 | 79 | | 0.666024 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.046268 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.040969 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.040969 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.046268 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.040969 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.040969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7234 % Double Excitation Contribution : 3.2766 % ||T1||/||T2|| : 5.4332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.659215 | | 3 2 | 2 2 | 80 | | -0.659236 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.039658 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.039657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036203 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4847293865 13.1901575735 2 0.5021628856 13.6645472167 3 0.5277154246 14.3598671717 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.937233166349131 @@ 4 2 -459.919799667212260 @@ 4 3 -459.894247128259224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9410 % Double Excitation Contribution (+/-): 0.3032 % / 0.7558 % ||T1||/||T2|| : 9.6658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.667732 | | 2 3 | 2 2 | 126 | | -0.204871 | | 3 2 | 1 2 | 79 | | 0.667736 | | 3 2 | 2 2 | 80 | | -0.204879 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.022636 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.022638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7972 % Double Excitation Contribution (+/-): 0.3221 % / 0.8807 % ||T1||/||T2|| : 9.0630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.676852 | | 3 2 | 1 2 | 79 | | -0.676850 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.023489 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024214 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.023490 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0756 % Double Excitation Contribution (+/-): 0.2580 % / 0.6664 % ||T1||/||T2|| : 10.3525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.202991 | | 2 3 | 2 2 | 126 | | 0.655106 | | 3 2 | 1 2 | 79 | | 0.203010 | | 3 2 | 2 2 | 80 | | 0.655140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004329 | | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.003992 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004330 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004870 | | 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.003998 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.003918 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.003992 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004870 | | 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.003997 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.003918 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.003940 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008906 | | 1 2 3 1 | 27 2 1 4 | 164 71 | (-) 15774 | -0.003854 | | 1 2 3 1 | 33 2 1 4 | 170 71 | (-) 15780 | 0.005166 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.006019 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.013012 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005653 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.005995 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004232 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006258 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005546 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.003939 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.006018 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.013011 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005653 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006258 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.005995 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005545 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008905 | | 3 1 1 2 | 2 28 4 2 | 71 186 | (-) 41326 | 0.003854 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004232 | | 3 1 1 2 | 2 34 4 2 | 71 192 | (-) 42664 | 0.005166 | | 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | 0.004387 | | 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.004612 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004397 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.009184 | | 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | -0.004386 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.004119 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.008235 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.009184 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.005529 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.004118 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004066 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004397 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.004567 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004066 | | 1 1 3 2 | 27 35 1 2 | 164 193 | (+) 42980 | -0.003864 | | 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.004612 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.003904 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004530 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.019009 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.018241 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007657 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008433 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007477 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008163 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004180 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.004366 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.007221 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012094 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | -0.004020 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005250 | | 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003959 | | 4 1 1 1 | 9 1 2 5 | 20 173 | (-) 75033 | 0.003871 | | 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | -0.004028 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006543 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.015146 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007132 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004081 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.004432 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005795 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007898 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005502 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005364 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006292 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007162 | | 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | -0.004319 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011119 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004415 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006548 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005515 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.003904 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004530 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005794 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006541 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.019011 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.018244 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007655 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008432 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007476 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008161 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004180 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.004366 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007132 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004081 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.007217 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012088 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | -0.004018 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005248 | | 4 3 1 3 | 8 8 3 1 | 30 269 | (-) 89155 | 0.003871 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007897 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011117 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.004432 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005500 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005364 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006292 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007162 | | 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | -0.004319 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006548 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005514 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.015144 | | 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003958 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004415 | | 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | -0.004028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.003846 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4219625528354527 Iter. 1: Coupled cluster CCSD energy : -460.4308451786145042 Iter. 2: Coupled cluster CCSD energy : -460.4369961890226364 Iter. 3: Coupled cluster CCSD energy : -460.4369225766262730 Iter. 4: Coupled cluster CCSD energy : -460.4369059133554174 Iter. 5: Coupled cluster CCSD energy : -460.4369278225440212 Iter. 6: Coupled cluster CCSD energy : -460.4369305861680459 Iter. 7: Coupled cluster CCSD energy : -460.4369296603471753 Iter. 8: Coupled cluster CCSD energy : -460.4369302056401239 Iter. 9: Coupled cluster CCSD energy : -460.4369301541248092 Iter. 10: Coupled cluster CCSD energy : -460.4369301158844792 Iter. 11: Coupled cluster CCSD energy : -460.4369301181253604 CCSD energy converged to within 0.10D-07 is -460.436930118125 Final 2-norm of the CC vector function: 5.77293122D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0609508516 Total RSTAR energy: -460.4219625528 Total CCSD energy: -460.4369301181 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3577904348 9.7359729885 2 0.4958124954 13.4917443082 3 0.5256498211 14.3036592428 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.079139683306948 @@ 1 2 -459.941117622732122 @@ 1 3 -459.911280296992174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8091 % Double Excitation Contribution : 5.1909 % ||T1||/||T2|| : 4.2737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.924855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.103155 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.050209 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047936 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.194740 Printed all double excitations greater than 0.045567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7972 % Double Excitation Contribution : 4.2028 % ||T1||/||T2|| : 4.7742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.670849 | | 3 3 | 1 2 | 285 | | -0.670849 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.050653 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.050653 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.050090 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.050090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.195752 Printed all double excitations greater than 0.041002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3923 % Double Excitation Contribution : 5.6077 % ||T1||/||T2|| : 4.1027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.739931 | | 1 1 | 3 5 | 175 | | -0.325900 | | 2 2 | 1 2 | 239 | | -0.291804 | | 2 2 | 2 2 | 240 | | 0.203658 | | 3 3 | 1 2 | 285 | | -0.291804 | | 3 3 | 2 2 | 286 | | 0.203658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.070631 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.063612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.194311 Printed all double excitations greater than 0.047361 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2094152783 5.6984795980 2 0.4635390213 12.6135384044 3 0.4826268643 13.1329450351 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.227514839798062 @@ 1 2 -459.973391096843159 @@ 1 3 -459.954303253803516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3122 % Double Excitation Contribution (+/-): 0.1450 % / 0.5428 % ||T1||/||T2|| : 12.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.929852 | | 1 1 | 2 5 | 174 | | 0.285515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016978 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9188 % Double Excitation Contribution (+/-): 0.3318 % / 0.7494 % ||T1||/||T2|| : 9.5652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.654139 | | 2 2 | 2 2 | 240 | | -0.220766 | | 3 3 | 1 2 | 285 | | 0.654139 | | 3 3 | 2 2 | 286 | | -0.220766 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.026942 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.026942 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7529 % Double Excitation Contribution (+/-): 0.2488 % / 0.9982 % ||T1||/||T2|| : 8.8988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.665498 | | 2 2 | 2 2 | 240 | | 0.208715 | | 3 3 | 1 2 | 285 | | 0.665498 | | 3 3 | 2 2 | 286 | | -0.208715 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.026327 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.026327 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022334 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1850913796 5.0365926454 2 0.4242397086 11.5441497077 3 0.4655311931 12.6677481582 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.251838738484480 @@ 2 2 -460.012690409529512 @@ 2 3 -459.971398924987284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6540 % Double Excitation Contribution : 8.3460 % ||T1||/||T2|| : 3.3139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.922977 | | 1 2 | 2 2 | 160 | | 0.197682 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.181481 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.077385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.191472 Printed all double excitations greater than 0.057779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4504 % Double Excitation Contribution : 5.5496 % ||T1||/||T2|| : 4.1255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.890297 | | 1 2 | 3 2 | 161 | | 0.306951 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.102429 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.074051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.194371 Printed all double excitations greater than 0.047115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2707 % Double Excitation Contribution : 4.7293 % ||T1||/||T2|| : 4.4883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.269750 | | 1 2 | 3 2 | 161 | | 0.921790 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.053948 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.072654 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.055439 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195213 Printed all double excitations greater than 0.043494 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1686006434 4.5878568849 2 0.4079547782 11.1010142087 3 0.4573557963 12.4452842932 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.268329474752932 @@ 2 2 -460.028975339968554 @@ 2 3 -459.979574321845405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1073 % Double Excitation Contribution (+/-): 0.1680 % / 1.7247 % ||T1||/||T2|| : 7.1996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.947243 | | 1 2 | 2 2 | 160 | | 0.222247 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.078719 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.037792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5145 % Double Excitation Contribution (+/-): 0.3037 % / 1.1818 % ||T1||/||T2|| : 8.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.872792 | | 1 2 | 3 2 | 161 | | 0.381779 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.030116 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.051087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5548 % Double Excitation Contribution (+/-): 0.3141 % / 1.1312 % ||T1||/||T2|| : 8.2579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.333469 | | 1 2 | 3 2 | 161 | | 0.907015 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.027020 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031419 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.025087 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.029699 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024044 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1850913796 5.0365926454 2 0.4242397086 11.5441497077 3 0.4655311931 12.6677481582 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.251838738484253 @@ 3 2 -460.012690409529114 @@ 3 3 -459.971398924986943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6540 % Double Excitation Contribution : 8.3460 % ||T1||/||T2|| : 3.3139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.922977 | | 1 3 | 2 2 | 182 | | 0.197682 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.181481 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.077385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.191472 Printed all double excitations greater than 0.057779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4504 % Double Excitation Contribution : 5.5496 % ||T1||/||T2|| : 4.1255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.890297 | | 1 3 | 3 2 | 183 | | 0.306951 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.074051 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.102429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.194371 Printed all double excitations greater than 0.047115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2707 % Double Excitation Contribution : 4.7293 % ||T1||/||T2|| : 4.4883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.269750 | | 1 3 | 3 2 | 183 | | 0.921790 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.053948 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.055439 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051273 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.072654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195213 Printed all double excitations greater than 0.043494 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1686006434 4.5878568849 2 0.4079547782 11.1010142087 3 0.4573557963 12.4452842932 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.268329474752591 @@ 3 2 -460.028975339968270 @@ 3 3 -459.979574321845064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1073 % Double Excitation Contribution (+/-): 0.1680 % / 1.7247 % ||T1||/||T2|| : 7.1996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.947243 | | 1 3 | 2 2 | 182 | | 0.222247 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.078719 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.037792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5145 % Double Excitation Contribution (+/-): 0.3037 % / 1.1818 % ||T1||/||T2|| : 8.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.872792 | | 1 3 | 3 2 | 183 | | 0.381779 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.030116 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.051087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5548 % Double Excitation Contribution (+/-): 0.3141 % / 1.1312 % ||T1||/||T2|| : 8.2579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.333469 | | 1 3 | 3 2 | 183 | | 0.907015 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.027020 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.025087 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.029699 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025634 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024044 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4958122830 13.4917385293 2 0.4978184562 13.5463292794 3 0.5444546091 14.8153635530 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.941117835104194 @@ 4 2 -459.939111661891673 @@ 4 3 -459.892475509029225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2476 % Double Excitation Contribution : 4.7524 % ||T1||/||T2|| : 4.4768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.668924 | | 3 2 | 1 2 | 79 | | 0.668924 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.050507 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.055171 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044722 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.050507 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044722 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.055171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195190 Printed all double excitations greater than 0.043600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4041 % Double Excitation Contribution : 4.5959 % ||T1||/||T2|| : 4.5561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.660984 | | 3 2 | 1 2 | 79 | | 0.660984 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.050991 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.050991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.195350 Printed all double excitations greater than 0.042876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4707 % Double Excitation Contribution : 4.5293 % ||T1||/||T2|| : 4.5911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.651498 | | 3 2 | 2 2 | 80 | | -0.651502 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008729 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008729 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009747 | | 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.010601 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009897 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009747 | | 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.010601 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009897 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.012464 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.009375 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.032723 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015630 | | 1 2 3 1 | 33 2 1 4 | 170 71 | 15780 | 0.015422 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.032723 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015422 | | 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | -0.009594 | | 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | 0.009594 | | 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | -0.016299 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016299 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.014909 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.032723 | | 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | -0.009594 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015422 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016299 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.012464 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.014909 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.009375 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.032723 | | 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | -0.009594 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015630 | | 3 1 1 2 | 2 34 4 2 | 71 192 | 42664 | 0.015422 | | 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | -0.016299 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.029972 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | 0.010010 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.010617 | | 1 1 3 2 | 32 12 1 1 | 169 127 | 28267 | 0.009424 | | 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | 0.010741 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.029972 | | 1 1 3 2 | 33 23 1 2 | 170 181 | 40310 | -0.010741 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.029972 | | 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | -0.010741 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | 0.010010 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | -0.010010 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.010617 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.010617 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.029972 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | 0.010010 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.010617 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.009423 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.009423 | | 1 1 3 2 | 33 33 2 2 | 213 191 | 42583 | -0.009423 | | 1 1 3 2 | 22 34 1 2 | 159 192 | 42752 | -0.010741 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.010329 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010585 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.037651 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.017128 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018093 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.010704 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.010329 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.027290 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011384 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.009200 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010276 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.015435 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.020933 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011262 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014896 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.036677 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018019 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.015435 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008755 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010295 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.020933 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011262 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.010329 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014896 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010768 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.016142 | | 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011355 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.020933 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.010723 | | 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | -0.008802 | | 2 1 3 1 | 15 37 2 4 | 139 166 | 74123 | 0.011262 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.021545 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013051 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.015435 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.015435 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010585 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014896 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010768 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014896 | | 4 3 1 3 | 2 2 1 1 | 2 263 | 88245 | 0.011262 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.037651 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.017128 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.018093 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.010704 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.010329 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018019 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.015435 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008755 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.027290 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011384 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.009200 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.015435 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.015435 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.021544 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010295 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.016142 | | 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011355 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.020933 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.010723 | | 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | 0.008802 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013051 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.015435 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.036677 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.008513 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4826278387 13.1329715491 2 0.4990585059 13.5800727474 3 0.5244178522 14.2701356625 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.954302279433477 @@ 4 2 -459.937871612220647 @@ 4 3 -459.912512265934822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7530 % Double Excitation Contribution (+/-): 0.2487 % / 0.9983 % ||T1||/||T2|| : 8.8990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665499 | | 2 3 | 2 2 | 126 | | -0.208705 | | 3 2 | 1 2 | 79 | | 0.665499 | | 3 2 | 2 2 | 80 | | -0.208707 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026330 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5715 % Double Excitation Contribution (+/-): 0.2568 % / 1.1717 % ||T1||/||T2|| : 8.3068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.676231 | | 3 2 | 1 2 | 79 | | -0.676230 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.026210 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026582 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026210 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8253 % Double Excitation Contribution (+/-): 0.1974 % / 0.9772 % ||T1||/||T2|| : 9.1723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.206526 | | 2 3 | 2 2 | 126 | | 0.651434 | | 3 2 | 1 2 | 79 | | 0.206532 | | 3 2 | 2 2 | 80 | | 0.651451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005170 | | 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.005147 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004947 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005169 | | 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.005147 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004947 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004554 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004410 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005281 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009459 | | 1 2 3 1 | 33 2 1 4 | 170 71 | (-) 15780 | 0.006473 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005727 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016388 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007823 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | 0.005088 | | 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | 0.004957 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.013447 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.004483 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004866 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007742 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.011199 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004409 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005727 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016387 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | -0.005088 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007823 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007742 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004554 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005280 | | 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | -0.004956 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.013446 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.011198 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004483 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009459 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004866 | | 3 1 1 2 | 2 34 4 2 | 71 192 | (-) 42664 | 0.006473 | | 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005103 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004418 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.016825 | | 1 1 3 2 | 33 23 1 2 | 170 181 | (-) 40310 | 0.005779 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.005275 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005913 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.004929 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.016826 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006254 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.005275 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005913 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.005014 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004418 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.005014 | | 1 1 3 2 | 22 34 1 2 | 159 192 | (-) 42752 | 0.005779 | | 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005103 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004489 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005575 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.015466 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.018208 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.005958 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008315 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006428 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008929 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005354 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.005097 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004957 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012760 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005363 | | 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | -0.004402 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007407 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017142 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007957 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005544 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005319 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006352 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005691 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008130 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005870 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006168 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010839 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.005387 | | 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | -0.004544 | | 2 1 3 1 | 15 37 2 4 | 139 166 | (-) 74123 | 0.005596 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010913 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006602 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.007872 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004489 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005575 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006352 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007407 | | 4 3 1 3 | 2 2 1 1 | 2 263 | (-) 88245 | -0.005596 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.015466 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.018207 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.005958 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008314 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006428 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008929 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005354 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.005096 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007957 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005544 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004957 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012759 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005363 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005691 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010913 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005319 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008129 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005869 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006168 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010839 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.005387 | | 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | -0.004544 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006602 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.007872 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017142 | | 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | -0.004402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.004335 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4369301181253604 Iter. 1: Coupled cluster CC3 energy : -460.4490351725880259 Iter. 2: Coupled cluster CC3 energy : -460.4494288481514559 Iter. 3: Coupled cluster CC3 energy : -460.4497601518929741 Iter. 4: Coupled cluster CC3 energy : -460.4497880539331049 Iter. 5: Coupled cluster CC3 energy : -460.4497779712322085 Iter. 6: Coupled cluster CC3 energy : -460.4497785561482601 Iter. 7: Coupled cluster CC3 energy : -460.4497792343693163 Iter. 8: Coupled cluster CC3 energy : -460.4497789977456819 Iter. 9: Coupled cluster CC3 energy : -460.4497789746955050 Iter. 10: Coupled cluster CC3 energy : -460.4497789576712989 Iter. 11: Coupled cluster CC3 energy : -460.4497789558006389 CC3 energy converged to within 0.10D-07 is -460.449778955801 Final 2-norm of the CC vector function: 1.73953336D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0609508516 Total RSTAR energy: -460.4369301181 Total CC3 energy: -460.4497789558 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.525650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3530620953 9.6073083242 2 0.4933175832 13.4238542930 3 0.5218020283 14.1989554746 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.096716860538038 @@ 1 2 -459.956461372638614 @@ 1 3 -459.927976927463874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5465 % Double Excitation Contribution : 6.4535 % ||T1||/||T2|| : 3.8073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.921832 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.124699 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.061739 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056416 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.193439 Printed all double excitations greater than 0.050808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5253 % Double Excitation Contribution : 5.4747 % ||T1||/||T2|| : 4.1552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.666166 | | 3 3 | 1 2 | 285 | | -0.666166 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065187 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.065187 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057244 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.194448 Printed all double excitations greater than 0.046796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2616 % Double Excitation Contribution : 8.7384 % ||T1||/||T2|| : 3.2317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.748026 | | 1 1 | 3 5 | 175 | | -0.314022 | | 2 2 | 1 2 | 239 | | -0.251352 | | 2 2 | 2 2 | 240 | | 0.207724 | | 3 3 | 1 2 | 285 | | -0.251352 | | 3 3 | 2 2 | 286 | | 0.207724 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.088012 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.105296 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.081714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.191062 Printed all double excitations greater than 0.059121 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= 0.521802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353072 9.607580 2 0.493317 13.423828 3 0.521814 14.199289 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.927964672628491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5465 % Double Excitation Contribution : 6.4535 % ||T1||/||T2|| : 3.8073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.921830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.124694 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.061737 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056415 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.193439 Printed all double excitations greater than 0.050807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5253 % Double Excitation Contribution : 5.4747 % ||T1||/||T2|| : 4.1552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.666166 | | 3 3 | 1 2 | 285 | | -0.666166 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065187 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.065187 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057244 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.194448 Printed all double excitations greater than 0.046796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2670 % Double Excitation Contribution : 8.7330 % ||T1||/||T2|| : 3.2328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.748013 | | 1 1 | 3 5 | 175 | | -0.313982 | | 2 2 | 1 2 | 239 | | -0.251423 | | 2 2 | 2 2 | 240 | | 0.207758 | | 3 3 | 1 2 | 285 | | -0.251423 | | 3 3 | 2 2 | 286 | | 0.207758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.087982 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.105284 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.081677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.191067 Printed all double excitations greater than 0.059103 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= 0.493317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353169 9.610207 2 0.493356 13.424893 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.956423207355044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5622 % Double Excitation Contribution : 6.4378 % ||T1||/||T2|| : 3.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.921856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.124456 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.061625 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056343 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.193455 Printed all double excitations greater than 0.050746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5484 % Double Excitation Contribution : 5.4516 % ||T1||/||T2|| : 4.1645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.666269 | | 3 3 | 1 2 | 285 | | -0.666269 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.064930 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.064930 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057125 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.194472 Printed all double excitations greater than 0.046697 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353607 9.622127 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353606 9.622099 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 -460.096173304848378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6289 % Double Excitation Contribution : 6.3711 % ||T1||/||T2|| : 3.8335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.922014 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.123383 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.061092 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056017 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.193524 Printed all double excitations greater than 0.050482 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.482627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2107821241 5.7356733631 2 0.4623786879 12.5819641277 3 0.4808368394 13.0842359791 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.238996831714985 @@ 1 2 -459.987400267871124 @@ 1 3 -459.968942116406708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1905 % Double Excitation Contribution (+/-): 0.1729 % / 0.6366 % ||T1||/||T2|| : 11.0692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.929943 | | 1 1 | 2 5 | 174 | | 0.284370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019365 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5869 % Double Excitation Contribution (+/-): 0.4491 % / 0.9640 % ||T1||/||T2|| : 8.3527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.653277 | | 2 2 | 2 2 | 240 | | -0.220608 | | 3 3 | 1 2 | 285 | | 0.653277 | | 3 3 | 2 2 | 286 | | -0.220608 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033759 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033759 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3589 % Double Excitation Contribution (+/-): 0.3346 % / 1.3064 % ||T1||/||T2|| : 7.7418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.665014 | | 2 2 | 2 2 | 240 | | 0.206020 | | 3 3 | 1 2 | 285 | | 0.665014 | | 3 3 | 2 2 | 286 | | -0.206020 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.033446 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033446 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.042296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025621 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= 0.480837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210782 5.735671 2 0.462376 12.581893 3 0.480834 13.084158 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 -459.968944984743644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1905 % Double Excitation Contribution (+/-): 0.1729 % / 0.6366 % ||T1||/||T2|| : 11.0692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.929943 | | 1 1 | 2 5 | 174 | | 0.284370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019365 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5869 % Double Excitation Contribution (+/-): 0.4491 % / 0.9640 % ||T1||/||T2|| : 8.3527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.653277 | | 2 2 | 2 2 | 240 | | -0.220608 | | 3 3 | 1 2 | 285 | | 0.653277 | | 3 3 | 2 2 | 286 | | -0.220608 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033759 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033759 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3589 % Double Excitation Contribution (+/-): 0.3346 % / 1.3064 % ||T1||/||T2|| : 7.7418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.665014 | | 2 2 | 2 2 | 240 | | 0.206020 | | 3 3 | 1 2 | 285 | | 0.665014 | | 3 3 | 2 2 | 286 | | -0.206020 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.033446 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033446 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.042296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025621 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= 0.462376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210781 5.735650 2 0.462387 12.582187 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.987392073730746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1905 % Double Excitation Contribution (+/-): 0.1729 % / 0.6366 % ||T1||/||T2|| : 11.0692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.929942 | | 1 1 | 2 5 | 174 | | 0.284371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019365 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5896 % Double Excitation Contribution (+/-): 0.4479 % / 0.9624 % ||T1||/||T2|| : 8.3608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.653278 | | 2 2 | 2 2 | 240 | | -0.220638 | | 3 3 | 1 2 | 285 | | 0.653278 | | 3 3 | 2 2 | 286 | | -0.220638 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033712 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033712 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023752 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210985 5.741186 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210985 5.741186 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 -460.238794254176753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2017 % Double Excitation Contribution (+/-): 0.1701 % / 0.6282 % ||T1||/||T2|| : 11.1477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.929958 | | 1 1 | 2 5 | 174 | | 0.284444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019106 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.020941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017869 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.465531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1778283120 4.8389545219 2 0.4204941447 11.4422277302 3 0.4622627302 12.5788087587 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.271950643777643 @@ 2 2 -460.029284811073467 @@ 2 3 -459.987516225553520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9057 % Double Excitation Contribution : 11.0943 % ||T1||/||T2|| : 2.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.907597 | | 1 2 | 2 2 | 160 | | 0.200909 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.222633 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.090134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.188580 Printed all double excitations greater than 0.066616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5483 % Double Excitation Contribution : 7.4517 % ||T1||/||T2|| : 3.5242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.884225 | | 1 2 | 3 2 | 161 | | 0.289378 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056097 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.134078 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.192404 Printed all double excitations greater than 0.054595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7156 % Double Excitation Contribution : 6.2844 % ||T1||/||T2|| : 3.8617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.253627 | | 1 2 | 3 2 | 161 | | 0.920069 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.051642 | | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.069816 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084976 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.071251 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.193614 Printed all double excitations greater than 0.050137 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= 0.462263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177839 4.839247 2 0.420493 11.442199 3 0.462262 12.578778 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.987517346184973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9057 % Double Excitation Contribution : 11.0943 % ||T1||/||T2|| : 2.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.907601 | | 1 2 | 2 2 | 160 | | 0.200890 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.222633 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.090133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.188580 Printed all double excitations greater than 0.066616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5482 % Double Excitation Contribution : 7.4518 % ||T1||/||T2|| : 3.5241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.884238 | | 1 2 | 3 2 | 161 | | 0.289348 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056098 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.134082 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.192404 Printed all double excitations greater than 0.054596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7158 % Double Excitation Contribution : 6.2842 % ||T1||/||T2|| : 3.8617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.253568 | | 1 2 | 3 2 | 161 | | 0.920088 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.051642 | | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.069815 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084979 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.071242 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.193614 Printed all double excitations greater than 0.050137 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= 0.420493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177997 4.843552 2 0.420551 11.443769 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.029228184078079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9635 % Double Excitation Contribution : 11.0365 % ||T1||/||T2|| : 2.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.907942 | | 1 2 | 2 2 | 160 | | 0.200783 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.221787 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.089906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.188641 Printed all double excitations greater than 0.066442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5928 % Double Excitation Contribution : 7.4072 % ||T1||/||T2|| : 3.5356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.884504 | | 1 2 | 3 2 | 161 | | 0.289394 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055815 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.133307 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.087898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.192450 Printed all double excitations greater than 0.054433 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178840 4.866491 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178838 4.866427 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.270941056658728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2340 % Double Excitation Contribution : 10.7660 % ||T1||/||T2|| : 2.8790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.909532 | | 1 2 | 2 2 | 160 | | 0.200256 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.217790 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.088854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.188927 Printed all double excitations greater than 0.065623 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.457356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1636176911 4.4522638563 2 0.4052424661 11.0272084426 3 0.4544024610 12.3649199516 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.286161264692055 @@ 2 2 -460.044536489724010 @@ 2 3 -459.995376494825223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4758 % Double Excitation Contribution (+/-): 0.2098 % / 2.3144 % ||T1||/||T2|| : 6.2142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.943226 | | 1 2 | 2 2 | 160 | | 0.225800 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.097837 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.044236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8901 % Double Excitation Contribution (+/-): 0.4551 % / 1.6549 % ||T1||/||T2|| : 6.8114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.872882 | | 1 2 | 3 2 | 161 | | 0.371851 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.041861 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.067656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9228 % Double Excitation Contribution (+/-): 0.4623 % / 1.6149 % ||T1||/||T2|| : 6.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.328915 | | 1 2 | 3 2 | 161 | | 0.907265 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.043842 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.034227 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.037175 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.033841 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.036761 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028825 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= 0.454402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163617 4.452253 2 0.405235 11.027013 3 0.454394 12.364703 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.995384472148316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4758 % Double Excitation Contribution (+/-): 0.2098 % / 2.3144 % ||T1||/||T2|| : 6.2142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.943229 | | 1 2 | 2 2 | 160 | | 0.225785 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.097837 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.044236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8900 % Double Excitation Contribution (+/-): 0.4551 % / 1.6549 % ||T1||/||T2|| : 6.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.872912 | | 1 2 | 3 2 | 161 | | 0.371784 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.041863 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.067659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9228 % Double Excitation Contribution (+/-): 0.4623 % / 1.6149 % ||T1||/||T2|| : 6.8660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.328832 | | 1 2 | 3 2 | 161 | | 0.907301 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.043843 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.034227 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.037176 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.033837 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.036754 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028825 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= 0.405235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163765 4.456267 2 0.405290 11.028496 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.044489163197568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4922 % Double Excitation Contribution (+/-): 0.2086 % / 2.2992 % ||T1||/||T2|| : 6.2350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.943356 | | 1 2 | 2 2 | 160 | | 0.225631 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.097352 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.044108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9082 % Double Excitation Contribution (+/-): 0.4501 % / 1.6417 % ||T1||/||T2|| : 6.8414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.873055 | | 1 2 | 3 2 | 161 | | 0.371773 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.041488 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.067201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028926 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164405 4.473700 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164405 4.473697 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 -460.285373610551858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5572 % Double Excitation Contribution (+/-): 0.2040 % / 2.2388 % ||T1||/||T2|| : 6.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.943850 | | 1 2 | 2 2 | 160 | | 0.225029 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.095419 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.043563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031259 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.465531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1778283120 4.8389545218 2 0.4204941447 11.4422277302 3 0.4622627302 12.5788087587 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.271950643778382 @@ 3 2 -460.029284811074035 @@ 3 3 -459.987516225554259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9057 % Double Excitation Contribution : 11.0943 % ||T1||/||T2|| : 2.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.907597 | | 1 3 | 2 2 | 182 | | 0.200909 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.222633 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.090134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.188580 Printed all double excitations greater than 0.066616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5483 % Double Excitation Contribution : 7.4517 % ||T1||/||T2|| : 3.5242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.884225 | | 1 3 | 3 2 | 183 | | 0.289378 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056097 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088261 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.134078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.192404 Printed all double excitations greater than 0.054595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7156 % Double Excitation Contribution : 6.2844 % ||T1||/||T2|| : 3.8617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.253627 | | 1 3 | 3 2 | 183 | | 0.920069 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.069816 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.051642 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.071251 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062903 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.193614 Printed all double excitations greater than 0.050137 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= 0.462263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177839 4.839247 2 0.420493 11.442199 3 0.462262 12.578778 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.987517346185541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9057 % Double Excitation Contribution : 11.0943 % ||T1||/||T2|| : 2.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.907601 | | 1 3 | 2 2 | 182 | | 0.200890 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.222633 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.090133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.188580 Printed all double excitations greater than 0.066616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5482 % Double Excitation Contribution : 7.4518 % ||T1||/||T2|| : 3.5241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.884238 | | 1 3 | 3 2 | 183 | | 0.289348 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056098 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088262 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.134082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.192404 Printed all double excitations greater than 0.054596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7158 % Double Excitation Contribution : 6.2842 % ||T1||/||T2|| : 3.8617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.253568 | | 1 3 | 3 2 | 183 | | 0.920088 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.069815 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.051642 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.071242 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062904 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.193614 Printed all double excitations greater than 0.050137 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= 0.420493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177997 4.843552 2 0.420551 11.443769 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.029228184078704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9635 % Double Excitation Contribution : 11.0365 % ||T1||/||T2|| : 2.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.907942 | | 1 3 | 2 2 | 182 | | 0.200783 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.221787 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.089906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.188641 Printed all double excitations greater than 0.066442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5928 % Double Excitation Contribution : 7.4072 % ||T1||/||T2|| : 3.5356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.884504 | | 1 3 | 3 2 | 183 | | 0.289394 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055815 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.087898 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.133307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.192450 Printed all double excitations greater than 0.054433 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178840 4.866491 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178838 4.866427 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.270941056659410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2340 % Double Excitation Contribution : 10.7660 % ||T1||/||T2|| : 2.8790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.909532 | | 1 3 | 2 2 | 182 | | 0.200256 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.217790 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.088854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.188927 Printed all double excitations greater than 0.065623 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.457356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1636176911 4.4522638563 2 0.4052424661 11.0272084426 3 0.4544024610 12.3649199515 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.286161264692851 @@ 3 2 -460.044536489724635 @@ 3 3 -459.995376494825905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4758 % Double Excitation Contribution (+/-): 0.2098 % / 2.3144 % ||T1||/||T2|| : 6.2142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.943226 | | 1 3 | 2 2 | 182 | | 0.225800 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.097837 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.044236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8901 % Double Excitation Contribution (+/-): 0.4551 % / 1.6549 % ||T1||/||T2|| : 6.8114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.872882 | | 1 3 | 3 2 | 183 | | 0.371851 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.041861 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.067656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9228 % Double Excitation Contribution (+/-): 0.4623 % / 1.6149 % ||T1||/||T2|| : 6.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.328915 | | 1 3 | 3 2 | 183 | | 0.907265 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.034227 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.043842 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.033841 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.036761 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031360 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.037175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028825 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= 0.454402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163617 4.452253 2 0.405235 11.027013 3 0.454394 12.364703 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.995384472149055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4758 % Double Excitation Contribution (+/-): 0.2098 % / 2.3144 % ||T1||/||T2|| : 6.2142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.943229 | | 1 3 | 2 2 | 182 | | 0.225785 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.097837 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.044236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8900 % Double Excitation Contribution (+/-): 0.4551 % / 1.6549 % ||T1||/||T2|| : 6.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.872912 | | 1 3 | 3 2 | 183 | | 0.371784 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.041863 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.067659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9228 % Double Excitation Contribution (+/-): 0.4623 % / 1.6149 % ||T1||/||T2|| : 6.8660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.328832 | | 1 3 | 3 2 | 183 | | 0.907301 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.034227 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.043843 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.033837 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.036754 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031361 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.037176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028825 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= 0.405235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163765 4.456267 2 0.405290 11.028496 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.044489163198250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4922 % Double Excitation Contribution (+/-): 0.2086 % / 2.2992 % ||T1||/||T2|| : 6.2350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.943356 | | 1 3 | 2 2 | 182 | | 0.225631 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.097352 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.044108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9082 % Double Excitation Contribution (+/-): 0.4501 % / 1.6417 % ||T1||/||T2|| : 6.8414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.873055 | | 1 3 | 3 2 | 183 | | 0.371773 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.041488 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.067201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028926 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164405 4.473700 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164405 4.473697 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 -460.285373610552654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5572 % Double Excitation Contribution (+/-): 0.2040 % / 2.2388 % ||T1||/||T2|| : 6.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.943850 | | 1 3 | 2 2 | 182 | | 0.225029 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.095419 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.043563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031259 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.544455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4932963417 13.4232762844 2 0.4953345769 13.4787394836 3 0.5424426217 14.7606145903 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.956482614064385 @@ 4 2 -459.954444378932919 @@ 4 3 -459.907336334124466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7822 % Double Excitation Contribution : 6.2178 % ||T1||/||T2|| : 3.8837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.663540 | | 3 2 | 1 2 | 79 | | 0.663540 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065086 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061444 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052750 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.065086 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052750 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.193682 Printed all double excitations greater than 0.049871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0053 % Double Excitation Contribution : 5.9947 % ||T1||/||T2|| : 3.9600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.655496 | | 3 2 | 1 2 | 79 | | 0.655496 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065543 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049575 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049575 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.065543 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049575 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.193913 Printed all double excitations greater than 0.048968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2303 % Double Excitation Contribution : 5.7697 % ||T1||/||T2|| : 4.0413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.646206 | | 3 2 | 2 2 | 80 | | -0.646210 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.050073 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.050072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9166 Printed all single excitations greater than 0.194145 Printed all double excitations greater than 0.048041 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= 0.542443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493297 13.423287 2 0.495335 13.478738 3 0.542443 14.760629 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.907335790934724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7822 % Double Excitation Contribution : 6.2178 % ||T1||/||T2|| : 3.8837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.663540 | | 3 2 | 1 2 | 79 | | 0.663540 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065086 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061444 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052750 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.065086 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052750 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.193682 Printed all double excitations greater than 0.049871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0053 % Double Excitation Contribution : 5.9947 % ||T1||/||T2|| : 3.9600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.655495 | | 3 2 | 1 2 | 79 | | 0.655495 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065543 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049574 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049574 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.065543 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049574 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.193913 Printed all double excitations greater than 0.048968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2303 % Double Excitation Contribution : 5.7697 % ||T1||/||T2|| : 4.0413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.646206 | | 3 2 | 2 2 | 80 | | -0.646210 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.050072 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.050072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9166 Printed all single excitations greater than 0.194145 Printed all double excitations greater than 0.048040 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= 0.495335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493353 13.424818 2 0.495380 13.479976 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.954398941381157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8256 % Double Excitation Contribution : 6.1744 % ||T1||/||T2|| : 3.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.663725 | | 3 2 | 1 2 | 79 | | 0.663725 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.064708 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061270 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052546 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.064708 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052546 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.193727 Printed all double excitations greater than 0.049696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0394 % Double Excitation Contribution : 5.9606 % ||T1||/||T2|| : 3.9720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.655622 | | 3 2 | 1 2 | 79 | | 0.655622 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065159 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049370 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049370 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.065159 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049370 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.193948 Printed all double excitations greater than 0.048829 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493353 13.424830 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 -459.956425501479259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8256 % Double Excitation Contribution : 6.1744 % ||T1||/||T2|| : 3.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.663725 | | 3 2 | 1 2 | 79 | | 0.663725 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.064708 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061270 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052546 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.064708 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052546 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.193727 Printed all double excitations greater than 0.049696 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.524418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4808059272 13.0833948163 2 0.4966374107 13.5141913955 3 0.5075413279 13.8109020771 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.968973028568769 @@ 4 2 -459.953141545103733 @@ 4 3 -459.942237627856173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3503 % Double Excitation Contribution (+/-): 0.3369 % / 1.3128 % ||T1||/||T2|| : 7.7213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.664978 | | 2 3 | 2 2 | 126 | | -0.206034 | | 3 2 | 1 2 | 79 | | 0.664978 | | 3 2 | 2 2 | 80 | | -0.206035 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033592 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4693 % Double Excitation Contribution (+/-): 0.3508 % / 2.1799 % ||T1||/||T2|| : 6.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.674672 | | 3 2 | 1 2 | 79 | | -0.674672 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.072254 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.033172 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3406 % Double Excitation Contribution (+/-): 0.3542 % / 81.3052 % ||T1||/||T2|| : 0.4739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.184281 | | 2 3 | 2 2 | 126 | | -0.236142 | | 3 2 | 1 2 | 79 | | -0.184281 | | 3 2 | 2 2 | 80 | | 0.236142 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.815015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9185 Printed all single excitations greater than 0.085652 Printed all double excitations greater than 0.180731 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= 0.507541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480816 13.083677 2 0.496676 13.515231 3 0.508444 13.835470 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= 0.508444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480818 13.083718 2 0.496676 13.515245 3 0.508400 13.834256 Converged root to diff. 0.000045 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.941379391621012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3532 % Double Excitation Contribution (+/-): 0.3361 % / 1.3107 % ||T1||/||T2|| : 7.7282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.664986 | | 2 3 | 2 2 | 126 | | -0.206051 | | 3 2 | 1 2 | 79 | | 0.664986 | | 3 2 | 2 2 | 80 | | -0.206051 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033551 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5672 % Double Excitation Contribution (+/-): 0.3505 % / 2.0822 % ||T1||/||T2|| : 6.3329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.674801 | | 3 2 | 1 2 | 79 | | -0.674801 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.066647 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.033192 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.031195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4664 % Double Excitation Contribution (+/-): 0.3529 % / 82.1806 % ||T1||/||T2|| : 0.4600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.169463 | | 2 3 | 2 2 | 126 | | -0.237895 | | 3 2 | 1 2 | 79 | | -0.169463 | | 3 2 | 2 2 | 80 | | 0.237895 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.819102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9174 Printed all single excitations greater than 0.083586 Printed all double excitations greater than 0.181696 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= 0.496676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480829 13.084011 2 0.496704 13.516004 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.953074938821430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3559 % Double Excitation Contribution (+/-): 0.3354 % / 1.3087 % ||T1||/||T2|| : 7.7346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.664995 | | 2 3 | 2 2 | 126 | | -0.206053 | | 3 2 | 1 2 | 79 | | 0.664995 | | 3 2 | 2 2 | 80 | | -0.206053 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033502 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5740 % Double Excitation Contribution (+/-): 0.3495 % / 2.0765 % ||T1||/||T2|| : 6.3420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.674822 | | 3 2 | 1 2 | 79 | | -0.674822 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.066478 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.033117 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197559 Printed all double excitations greater than 0.031151 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480840 13.084309 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.968939426144857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3589 % Double Excitation Contribution (+/-): 0.3346 % / 1.3065 % ||T1||/||T2|| : 7.7417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665004 | | 2 3 | 2 2 | 126 | | -0.206061 | | 3 2 | 1 2 | 79 | | 0.665004 | | 3 2 | 2 2 | 80 | | -0.206061 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033450 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025621 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0609508516 Total MP2 energy: -460.4202340761 Total CC2 energy: -460.4219625528 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3598337 | 9.79157 | 78974.379 | 96.87 | | ^1A1 | 2 | 0.4984400 | 13.56324 | 109394.933 | 96.84 | | ^1A1 | 3 | 0.5277710 | 14.36138 | 115832.335 | 96.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2104478 | 5.72658 | 46187.955 | 99.48 | | ^3A1 | 2 | 0.4653873 | 12.66383 | 102140.714 | 99.10 | | ^3A1 | 3 | 0.4847303 | 13.19018 | 106386.001 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1914671 | 5.21008 | 42022.164 | 95.34 | | ^1B1 | 2 | 0.4248549 | 11.56089 | 93244.878 | 95.56 | | ^1B1 | 3 | 0.4648808 | 12.65005 | 102029.545 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1724513 | 4.69264 | 37848.681 | 98.84 | | ^3B1 | 2 | 0.4090470 | 11.13073 | 89775.430 | 98.73 | | ^3B1 | 3 | 0.4561916 | 12.41360 | 100122.482 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1914671 | 5.21008 | 42022.164 | 95.34 | | ^1B2 | 2 | 0.4248549 | 11.56089 | 93244.878 | 95.56 | | ^1B2 | 3 | 0.4648808 | 12.65005 | 102029.545 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1724513 | 4.69264 | 37848.681 | 98.84 | | ^3B2 | 2 | 0.4090470 | 11.13073 | 89775.430 | 98.73 | | ^3B2 | 3 | 0.4561916 | 12.41360 | 100122.482 | 98.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4984399 | 13.56324 | 109394.911 | 96.35 | | ^1A2 | 2 | 0.5006834 | 13.62429 | 109887.301 | 96.48 | | ^1A2 | 3 | 0.5488012 | 14.93364 | 120447.949 | 96.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4847294 | 13.19016 | 106385.802 | 98.94 | | ^3A2 | 2 | 0.5021629 | 13.66455 | 110212.013 | 98.80 | | ^3A2 | 3 | 0.5277154 | 14.35987 | 115820.147 | 99.08 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0621288038 2 ^1A1 -459.9235225600 3 ^1A1 -459.8941915970 1 ^3A1 -460.2115147450 2 ^3A1 -459.9565752138 3 ^3A1 -459.9372322609 1 ^1B1 -460.2304954845 2 ^1B1 -459.9971076225 3 ^1B1 -459.9570817370 1 ^3B1 -460.2495112702 2 ^3B1 -460.0129155947 3 ^3B1 -459.9657709530 1 ^1B2 -460.2304954845 2 ^1B2 -459.9971076225 3 ^1B2 -459.9570817370 1 ^3B2 -460.2495112702 2 ^3B2 -460.0129155947 3 ^3B2 -459.9657709530 1 ^1A2 -459.9235226605 2 ^1A2 -459.9212791666 3 ^1A2 -459.8731613132 1 ^3A2 -459.9372331663 2 ^3A2 -459.9197996672 3 ^3A2 -459.8942471283 Total SCF energy: -460.0609508516 Total RSTAR energy: -460.4219625528 Total CCSD energy: -460.4369301181 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3577904 | 9.73597 | 78525.923 | 94.81 | | ^1A1 | 2 | 0.4958125 | 13.49174 | 108818.264 | 95.80 | | ^1A1 | 3 | 0.5256498 | 14.30366 | 115366.800 | 94.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2094153 | 5.69848 | 45961.341 | 99.31 | | ^3A1 | 2 | 0.4635390 | 12.61354 | 101735.055 | 98.92 | | ^3A1 | 3 | 0.4826269 | 13.13295 | 105924.352 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1850914 | 5.03659 | 40622.862 | 91.65 | | ^1B1 | 2 | 0.4242397 | 11.54415 | 93109.853 | 94.45 | | ^1B1 | 3 | 0.4655312 | 12.66775 | 102172.286 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1686006 | 4.58786 | 37003.564 | 98.11 | | ^3B1 | 2 | 0.4079548 | 11.10101 | 89535.724 | 98.51 | | ^3B1 | 3 | 0.4573558 | 12.44528 | 100377.994 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1850914 | 5.03659 | 40622.862 | 91.65 | | ^1B2 | 2 | 0.4242397 | 11.54415 | 93109.853 | 94.45 | | ^1B2 | 3 | 0.4655312 | 12.66775 | 102172.286 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1686006 | 4.58786 | 37003.564 | 98.11 | | ^3B2 | 2 | 0.4079548 | 11.10101 | 89535.724 | 98.51 | | ^3B2 | 3 | 0.4573558 | 12.44528 | 100377.994 | 98.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4958123 | 13.49174 | 108818.217 | 95.25 | | ^1A2 | 2 | 0.4978185 | 13.54633 | 109258.521 | 95.40 | | ^1A2 | 3 | 0.5444546 | 14.81536 | 119493.974 | 95.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4826278 | 13.13297 | 105924.566 | 98.75 | | ^3A2 | 2 | 0.4990585 | 13.58007 | 109530.681 | 98.57 | | ^3A2 | 3 | 0.5244179 | 14.27014 | 115096.414 | 98.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0791396833 2 ^1A1 -459.9411176227 3 ^1A1 -459.9112802970 1 ^3A1 -460.2275148398 2 ^3A1 -459.9733910968 3 ^3A1 -459.9543032538 1 ^1B1 -460.2518387385 2 ^1B1 -460.0126904095 3 ^1B1 -459.9713989250 1 ^3B1 -460.2683294748 2 ^3B1 -460.0289753400 3 ^3B1 -459.9795743218 1 ^1B2 -460.2518387385 2 ^1B2 -460.0126904095 3 ^1B2 -459.9713989250 1 ^3B2 -460.2683294748 2 ^3B2 -460.0289753400 3 ^3B2 -459.9795743218 1 ^1A2 -459.9411178351 2 ^1A2 -459.9391116619 3 ^1A2 -459.8924755090 1 ^3A2 -459.9543022794 2 ^3A2 -459.9378716122 3 ^3A2 -459.9125122659 Total SCF energy: -460.0609508516 Total RSTAR energy: -460.4369301181 Total CC3 energy: -460.4497789558 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3536057 | 9.62210 | 77607.469 | 93.63 | | ^1A1 | 2 | 0.4933557 | 13.42489 | 108279.070 | 94.55 | | ^1A1 | 3 | 0.5218143 | 14.19929 | 114524.996 | 91.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2109847 | 5.74119 | 46305.789 | 99.20 | | ^3A1 | 2 | 0.4623869 | 12.58219 | 101482.190 | 98.59 | | ^3A1 | 3 | 0.4808340 | 13.08416 | 105530.858 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1788379 | 4.86643 | 39250.382 | 89.23 | | ^1B1 | 2 | 0.4205508 | 11.44377 | 92300.225 | 92.59 | | ^1B1 | 3 | 0.4622616 | 12.57878 | 101454.695 | 93.72 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1644053 | 4.47370 | 36082.802 | 97.56 | | ^3B1 | 2 | 0.4052898 | 11.02850 | 88950.827 | 97.91 | | ^3B1 | 3 | 0.4543945 | 12.36470 | 99728.061 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1788379 | 4.86643 | 39250.382 | 89.23 | | ^1B2 | 2 | 0.4205508 | 11.44377 | 92300.225 | 92.59 | | ^1B2 | 3 | 0.4622616 | 12.57878 | 101454.695 | 93.72 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1644053 | 4.47370 | 36082.802 | 97.56 | | ^3B2 | 2 | 0.4052898 | 11.02850 | 88950.827 | 97.91 | | ^3B2 | 3 | 0.4543945 | 12.36470 | 99728.061 | 97.92 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4933535 | 13.42483 | 108278.567 | 93.83 | | ^1A2 | 2 | 0.4953800 | 13.47998 | 108723.345 | 94.04 | | ^1A2 | 3 | 0.5424432 | 14.76063 | 119052.513 | 94.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4808395 | 13.08431 | 105532.078 | 98.36 | | ^3A2 | 2 | 0.4967040 | 13.51600 | 109013.930 | 97.57 | | ^3A2 | 3 | 0.5083996 | 13.83426 | 111580.806 | 17.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0961733048 2 ^1A1 -459.9564232074 3 ^1A1 -459.9279646726 1 ^3A1 -460.2387942542 2 ^3A1 -459.9873920737 3 ^3A1 -459.9689449847 1 ^1B1 -460.2709410567 2 ^1B1 -460.0292281841 3 ^1B1 -459.9875173462 1 ^3B1 -460.2853736106 2 ^3B1 -460.0444891632 3 ^3B1 -459.9953844721 1 ^1B2 -460.2709410567 2 ^1B2 -460.0292281841 3 ^1B2 -459.9875173462 1 ^3B2 -460.2853736106 2 ^3B2 -460.0444891632 3 ^3B2 -459.9953844721 1 ^1A2 -459.9564255015 2 ^1A2 -459.9543989414 3 ^1A2 -459.9073357909 1 ^3A2 -459.9689394261 2 ^3A2 -459.9530749388 3 ^3A2 -459.9413793916 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 60927.399 26762.869 Date and time (Linux) : Thu Jan 23 02:50:25 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 hours 55 minutes 31 seconds Total wall time used in DALTON: 7 hours 26 minutes 4 seconds Date and time (Linux) : Thu Jan 23 02:50:25 2020 Host name : nazare086.cluster