************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 18:45:25 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.100 ******************************************************************* *********** 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 0.20 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 2.86 seconds Total CPU time used in HERMIT: 3.39 seconds Total wall time used in HERMIT: 0.86 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 18:45:26 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.87 seconds WALL time used in FORMSUP is 0.29 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 : 1.718 0.504 .-----------------------------------. | --- 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 18:45:26 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0004 -0.0002 0.1859 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 : 1.81 seconds Total wall time used in SIRIUS : 0.53 seconds Date and time (Linux) : Wed Jan 22 18:45:26 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8595 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5797 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0463 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0450 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0450 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.2901218276508644 Iter. 1: Coupled cluster CC2 energy : -460.2900869371526369 Iter. 2: Coupled cluster CC2 energy : -460.2910921521253158 Iter. 3: Coupled cluster CC2 energy : -460.2912364818728861 Iter. 4: Coupled cluster CC2 energy : -460.2912309121340968 Iter. 5: Coupled cluster CC2 energy : -460.2912296771131651 Iter. 6: Coupled cluster CC2 energy : -460.2912301252451357 Iter. 7: Coupled cluster CC2 energy : -460.2912301025697275 Iter. 8: Coupled cluster CC2 energy : -460.2912300796721752 Iter. 9: Coupled cluster CC2 energy : -460.2912300818314861 CC2 energy converged to within 0.10D-07 is -460.291230081831 Final 2-norm of the CC vector function: 3.98703219D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0609508516 Total MP2 energy: -460.2901218277 Total CC2 energy: -460.2912300818 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3602627378 9.8032477753 2 0.4986865417 13.5699510863 3 0.5281799120 14.3725065176 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.930967344013084 @@ 1 2 -459.792543540141139 @@ 1 3 -459.763050169823828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8893 % Double Excitation Contribution : 3.1107 % ||T1||/||T2|| : 5.5810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.941152 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.057922 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.035585 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.044175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.196865 Printed all double excitations greater than 0.035274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8616 % Double Excitation Contribution : 3.1384 % ||T1||/||T2|| : 5.5555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.675118 | | 3 3 | 1 1 | 110 | | 0.675118 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.046350 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.046350 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.046969 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.046969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3261 % Double Excitation Contribution : 3.6739 % ||T1||/||T2|| : 5.1205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | -0.716146 | | 1 1 | 3 2 | 46 | | -0.314566 | | 2 2 | 1 1 | 87 | | -0.339952 | | 2 2 | 2 1 | 88 | | 0.206248 | | 3 3 | 1 1 | 110 | | -0.339952 | | 3 3 | 2 1 | 111 | | 0.206248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.042545 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.044995 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.044995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038335 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2106335852 5.7316314137 2 0.4652703576 12.6606504611 3 0.4847930593 13.1918901986 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.080596496657506 @@ 1 2 -459.825959724270490 @@ 1 3 -459.806437022544742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4898 % Double Excitation Contribution (+/-): 0.1373 % / 0.3728 % ||T1||/||T2|| : 13.9648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.931413 | | 1 1 | 2 2 | 45 | | 0.283810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014952 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.015535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1083 % Double Excitation Contribution (+/-): 0.3424 % / 0.5492 % ||T1||/||T2|| : 10.5428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.659667 | | 2 2 | 2 1 | 88 | | -0.205820 | | 3 3 | 1 1 | 110 | | 0.659667 | | 3 3 | 2 1 | 111 | | -0.205820 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.023163 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.023163 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9511 % Double Excitation Contribution (+/-): 0.2993 % / 0.7496 % ||T1||/||T2|| : 9.7128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.667612 | | 2 2 | 2 1 | 88 | | -0.205368 | | 3 3 | 1 1 | 110 | | -0.667612 | | 3 3 | 2 1 | 111 | | 0.205368 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.022623 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.022623 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.035041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020483 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1920166736 5.2250394806 2 0.4250547591 11.5663283610 3 0.4652384287 12.6597816322 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.099213408209835 @@ 2 2 -459.866175322698155 @@ 2 3 -459.825991653146559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3605 % Double Excitation Contribution : 4.6395 % ||T1||/||T2|| : 4.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.945780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.116767 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.052628 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.045648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195305 Printed all double excitations greater than 0.043079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5757 % Double Excitation Contribution : 4.4243 % ||T1||/||T2|| : 4.6479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.919792 | | 1 2 | 3 1 | 49 | | 0.245214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.053375 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.093507 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.076482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9869 % Double Excitation Contribution : 4.0131 % ||T1||/||T2|| : 4.8906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.217903 | | 1 2 | 3 1 | 49 | | 0.944321 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.040987 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.072344 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.055576 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.048294 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.056473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195946 Printed all double excitations greater than 0.040066 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1726339307 4.6976082146 2 0.4092537631 11.1363613865 3 0.4563316507 12.4174158746 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.118596151179759 @@ 2 2 -459.881976318753971 @@ 2 3 -459.834898431124429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8471 % Double Excitation Contribution (+/-): 0.2222 % / 0.9306 % ||T1||/||T2|| : 9.2597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.954181 | | 1 2 | 2 1 | 48 | | 0.211345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.048440 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.024415 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7322 % Double Excitation Contribution (+/-): 0.3813 % / 0.8865 % ||T1||/||T2|| : 8.8248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.897274 | | 1 2 | 3 1 | 49 | | 0.332006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.025190 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.037568 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.042650 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.024968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6206 % Double Excitation Contribution (+/-): 0.4253 % / 0.9541 % ||T1||/||T2|| : 8.4555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.293136 | | 1 2 | 3 1 | 49 | | 0.928412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031069 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.027079 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.030426 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.026743 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.023712 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.028380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023490 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1920166736 5.2250394806 2 0.4250547591 11.5663283610 3 0.4652384287 12.6597816322 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.099213408209835 @@ 3 2 -459.866175322698155 @@ 3 3 -459.825991653146559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3605 % Double Excitation Contribution : 4.6395 % ||T1||/||T2|| : 4.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.945780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.045648 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.116767 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.052628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195305 Printed all double excitations greater than 0.043079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5757 % Double Excitation Contribution : 4.4243 % ||T1||/||T2|| : 4.6479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.919792 | | 1 3 | 3 1 | 60 | | 0.245214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.053375 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.093507 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.076482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9869 % Double Excitation Contribution : 4.0131 % ||T1||/||T2|| : 4.8906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.217903 | | 1 3 | 3 1 | 60 | | 0.944321 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.056473 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.040987 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.048294 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.055576 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.072344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195946 Printed all double excitations greater than 0.040066 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1726339307 4.6976082146 2 0.4092537631 11.1363613865 3 0.4563316507 12.4174158746 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.118596151179759 @@ 3 2 -459.881976318753971 @@ 3 3 -459.834898431124429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8471 % Double Excitation Contribution (+/-): 0.2222 % / 0.9306 % ||T1||/||T2|| : 9.2597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.954181 | | 1 3 | 2 1 | 59 | | 0.211345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025220 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.048440 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.024415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7322 % Double Excitation Contribution (+/-): 0.3813 % / 0.8865 % ||T1||/||T2|| : 8.8248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.897274 | | 1 3 | 3 1 | 60 | | 0.332006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.025190 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.037568 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.042650 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.024968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6206 % Double Excitation Contribution (+/-): 0.4253 % / 0.9541 % ||T1||/||T2|| : 8.4555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.293136 | | 1 3 | 3 1 | 60 | | 0.928412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.023712 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.028380 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.030426 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.026743 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.027079 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023490 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4986865019 13.5699500048 2 0.5009214908 13.6307671445 3 0.5491708615 14.9436993092 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.792543579883841 @@ 4 2 -459.790308591056942 @@ 4 3 -459.742059220330134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3684 % Double Excitation Contribution : 3.6316 % ||T1||/||T2|| : 5.1513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.673409 | | 3 2 | 1 1 | 23 | | 0.673384 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043522 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.046225 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050169 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043523 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.046229 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196335 Printed all double excitations greater than 0.038113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5041 % Double Excitation Contribution : 3.4959 % ||T1||/||T2|| : 5.2540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.666038 | | 3 2 | 1 1 | 23 | | 0.666049 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.040963 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.046247 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.040964 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.040963 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.046246 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.040962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.196473 Printed all double excitations greater than 0.037395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7415 % Double Excitation Contribution : 3.2585 % ||T1||/||T2|| : 5.4488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.659343 | | 3 2 | 2 1 | 24 | | -0.659397 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.039706 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.039700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.196715 Printed all double excitations greater than 0.036102 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4847919594 13.1918602678 2 0.5024057928 13.6711570574 3 0.5279473184 14.3661773242 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.806438122478824 @@ 4 2 -459.788824289025115 @@ 4 3 -459.763282763409677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9510 % Double Excitation Contribution (+/-): 0.2993 % / 0.7496 % ||T1||/||T2|| : 9.7125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667605 | | 2 3 | 2 1 | 47 | | -0.205402 | | 3 2 | 1 1 | 23 | | 0.667606 | | 3 2 | 2 1 | 24 | | -0.205404 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.022615 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.022616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8066 % Double Excitation Contribution (+/-): 0.3183 % / 0.8751 % ||T1||/||T2|| : 9.0993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676823 | | 3 2 | 1 1 | 23 | | -0.676823 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.023478 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024216 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.023478 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0844 % Double Excitation Contribution (+/-): 0.2544 % / 0.6612 % ||T1||/||T2|| : 10.4029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.203616 | | 2 3 | 2 1 | 47 | | 0.655119 | | 3 2 | 1 1 | 23 | | 0.203621 | | 3 2 | 2 1 | 24 | | 0.655124 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004335 | | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004004 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004335 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004870 | | 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.003999 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.003916 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004003 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004870 | | 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.003998 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.003916 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008912 | | 4 2 2 1 | 6 2 1 1 | 52 2 | (-) 152 | -0.003851 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.005992 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.004236 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.005543 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.003953 | | 1 2 3 1 | 1 2 1 1 | 58 2 | (-) 158 | 0.005165 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.006022 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.013013 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.005647 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006252 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.003952 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.006022 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.013013 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.005647 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006252 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.005992 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.005542 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008912 | | 3 1 1 2 | 2 17 1 1 | 2 63 | (-) 6202 | 0.003851 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.004236 | | 3 1 1 2 | 2 23 1 1 | 2 69 | (-) 6802 | 0.005165 | | 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | 0.004389 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004389 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.009184 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.004130 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.008236 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.009184 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.005544 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.004130 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | 0.003844 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004067 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | -0.004572 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | 0.003844 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004066 | | 4 1 2 2 | 6 24 1 1 | 52 70 | (+) 6952 | -0.003859 | | 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | 0.004610 | | 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | -0.004389 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004388 | | 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | 0.004610 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005808 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.019009 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.018247 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007657 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.008441 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.011120 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004406 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006541 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.007229 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.012102 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (+) 13213 | -0.004024 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.005253 | | 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | -0.003968 | | 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | -0.004030 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.003913 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004541 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.007891 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005499 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007470 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008156 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004175 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.004362 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.005517 | | 3 1 2 1 | 11 8 1 2 | 33 51 | (-) 13433 | 0.003871 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006560 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005368 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006292 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007167 | | 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | -0.004317 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.015150 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007125 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004084 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.004423 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.003913 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004541 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005498 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004175 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.004362 | | 4 2 1 2 | 9 10 1 1 | 9 96 | (-) 16469 | 0.003871 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005808 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005368 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006292 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007167 | | 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | -0.004317 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.007891 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.011119 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006541 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.005517 | | 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | -0.003968 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004406 | | 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | -0.004030 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.004424 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006560 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.019009 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.018247 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007657 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.008441 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007470 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008156 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.015150 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007125 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004084 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.007228 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.012102 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (+) 16249 | -0.004024 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.005254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.003827 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.2912300818314861 Iter. 1: Coupled cluster CCSD energy : -460.3042510779563941 Iter. 2: Coupled cluster CCSD energy : -460.3102843359355916 Iter. 3: Coupled cluster CCSD energy : -460.3102829766542072 Iter. 4: Coupled cluster CCSD energy : -460.3103002654755755 Iter. 5: Coupled cluster CCSD energy : -460.3103077520864872 Iter. 6: Coupled cluster CCSD energy : -460.3103075637939128 Iter. 7: Coupled cluster CCSD energy : -460.3103081421520528 Iter. 8: Coupled cluster CCSD energy : -460.3103083844922594 Iter. 9: Coupled cluster CCSD energy : -460.3103082634632983 Iter. 10: Coupled cluster CCSD energy : -460.3103082189357451 Iter. 11: Coupled cluster CCSD energy : -460.3103082202162000 CCSD energy converged to within 0.10D-07 is -460.310308220216 Final 2-norm of the CC vector function: 5.34600448D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0609508516 Total RSTAR energy: -460.2912300818 Total CCSD energy: -460.3103082202 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3578814845 9.7384505768 2 0.4957269411 13.4894162572 3 0.5256153771 14.3027219737 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.952426735699703 @@ 1 2 -459.814581279126912 @@ 1 3 -459.784692843086532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6444 % Double Excitation Contribution : 5.3556 % ||T1||/||T2|| : 4.2038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.924132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.105631 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.051711 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.048943 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.050911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.194571 Printed all double excitations greater than 0.046284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6875 % Double Excitation Contribution : 4.3125 % ||T1||/||T2|| : 4.7105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.670553 | | 3 3 | 1 1 | 110 | | 0.670553 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.051335 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.051335 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.050773 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.050773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2023 % Double Excitation Contribution : 5.7977 % ||T1||/||T2|| : 4.0309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | -0.738942 | | 1 1 | 3 2 | 46 | | -0.322998 | | 2 2 | 1 1 | 87 | | -0.292319 | | 2 2 | 2 1 | 88 | | 0.204632 | | 3 3 | 1 1 | 110 | | -0.292319 | | 3 3 | 2 1 | 111 | | 0.204632 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.072827 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.064549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.194116 Printed all double excitations greater than 0.048157 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2097909239 5.7087014334 2 0.4634017378 12.6098027317 3 0.4825596155 13.1311151006 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.100517296338751 @@ 1 2 -459.846906482386373 @@ 1 3 -459.827748604750923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2971 % Double Excitation Contribution (+/-): 0.1471 % / 0.5558 % ||T1||/||T2|| : 11.8854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.929812 | | 1 1 | 2 2 | 45 | | 0.285670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.017045 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.019305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8979 % Double Excitation Contribution (+/-): 0.3357 % / 0.7664 % ||T1||/||T2|| : 9.4730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.654569 | | 2 2 | 2 1 | 88 | | -0.218991 | | 3 3 | 1 1 | 110 | | 0.654569 | | 3 3 | 2 1 | 111 | | -0.218991 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.027354 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.027354 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7265 % Double Excitation Contribution (+/-): 0.2503 % / 1.0232 % ||T1||/||T2|| : 8.8048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.665748 | | 2 2 | 2 1 | 88 | | -0.207766 | | 3 3 | 1 1 | 110 | | -0.665748 | | 3 3 | 2 1 | 111 | | 0.207766 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.026724 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.026724 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.035868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022570 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1852063051 5.0397199269 2 0.4240265208 11.5383485715 3 0.4654593556 12.6657933582 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.125101915091022 @@ 2 2 -459.886281699458721 @@ 2 3 -459.844848864659525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4138 % Double Excitation Contribution : 8.5862 % ||T1||/||T2|| : 3.2629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.921906 | | 1 2 | 2 1 | 48 | | 0.197544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.184709 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.078535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.191221 Printed all double excitations greater than 0.058605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2979 % Double Excitation Contribution : 5.7021 % ||T1||/||T2|| : 4.0666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.890983 | | 1 2 | 3 1 | 49 | | 0.302384 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.104240 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.075041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.194214 Printed all double excitations greater than 0.047758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1609 % Double Excitation Contribution : 4.8391 % ||T1||/||T2|| : 4.4345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.264893 | | 1 2 | 3 1 | 49 | | 0.922931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.073750 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.051892 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.055996 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.054554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195101 Printed all double excitations greater than 0.043996 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1686994495 4.5905455360 2 0.4078653759 11.0985814507 3 0.4571987086 12.4410097194 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.141608770729704 @@ 2 2 -459.902442844272798 @@ 2 3 -459.853109511637740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0572 % Double Excitation Contribution (+/-): 0.1690 % / 1.7738 % ||T1||/||T2|| : 7.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.947143 | | 1 2 | 2 1 | 48 | | 0.222188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.080175 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.038383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198048 Printed all double excitations greater than 0.027877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4703 % Double Excitation Contribution (+/-): 0.3093 % / 1.2204 % ||T1||/||T2|| : 8.0233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.873687 | | 1 2 | 3 1 | 49 | | 0.379445 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.030589 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.052134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5249 % Double Excitation Contribution (+/-): 0.3169 % / 1.1582 % ||T1||/||T2|| : 8.1726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.331522 | | 1 2 | 3 1 | 49 | | 0.907970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031926 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.025941 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.025189 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.030169 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.027358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024291 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1852063051 5.0397199269 2 0.4240265208 11.5383485715 3 0.4654593556 12.6657933582 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.125101915091193 @@ 3 2 -459.886281699458891 @@ 3 3 -459.844848864659696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4138 % Double Excitation Contribution : 8.5862 % ||T1||/||T2|| : 3.2629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.921906 | | 1 3 | 2 1 | 59 | | 0.197544 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.184709 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.078535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.191221 Printed all double excitations greater than 0.058605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2979 % Double Excitation Contribution : 5.7021 % ||T1||/||T2|| : 4.0666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.890983 | | 1 3 | 3 1 | 60 | | 0.302384 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.104240 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.075041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.194214 Printed all double excitations greater than 0.047758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1609 % Double Excitation Contribution : 4.8391 % ||T1||/||T2|| : 4.4345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.264893 | | 1 3 | 3 1 | 60 | | 0.922931 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.054554 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.055996 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.051892 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.073750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195101 Printed all double excitations greater than 0.043996 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1686994495 4.5905455360 2 0.4078653759 11.0985814507 3 0.4571987086 12.4410097194 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.141608770729874 @@ 3 2 -459.902442844272969 @@ 3 3 -459.853109511637911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0572 % Double Excitation Contribution (+/-): 0.1690 % / 1.7738 % ||T1||/||T2|| : 7.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.947143 | | 1 3 | 2 1 | 59 | | 0.222188 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.080175 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.038383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198048 Printed all double excitations greater than 0.027877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4703 % Double Excitation Contribution (+/-): 0.3093 % / 1.2204 % ||T1||/||T2|| : 8.0233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.873687 | | 1 3 | 3 1 | 60 | | 0.379445 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.030589 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.052134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5249 % Double Excitation Contribution (+/-): 0.3169 % / 1.1582 % ||T1||/||T2|| : 8.1726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.331522 | | 1 3 | 3 1 | 60 | | 0.907970 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.027358 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.025189 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.030169 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.025941 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024291 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4957268473 13.4894137060 2 0.4977360906 13.5440879971 3 0.5445608414 14.8182542804 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.814581372883708 @@ 4 2 -459.812572129592866 @@ 4 3 -459.765747378840558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1230 % Double Excitation Contribution : 4.8770 % ||T1||/||T2|| : 4.4164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.668574 | | 3 2 | 1 1 | 23 | | 0.668574 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.045245 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.051184 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.056001 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.045245 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.051184 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.056001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.195062 Printed all double excitations greater than 0.044168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2878 % Double Excitation Contribution : 4.7122 % ||T1||/||T2|| : 4.4968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.660716 | | 3 2 | 1 1 | 23 | | 0.660716 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.051699 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.051699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.195231 Printed all double excitations greater than 0.043415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3528 % Double Excitation Contribution : 4.6472 % ||T1||/||T2|| : 4.5297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.651338 | | 3 2 | 2 1 | 24 | | -0.651377 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009016 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.009017 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009988 | | 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | 0.010847 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010137 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009986 | | 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | -0.010847 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010136 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.012844 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.009503 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033309 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.015932 | | 4 2 2 1 | 5 3 1 1 | 51 3 | 251 | -0.009711 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.015150 | | 1 2 3 1 | 1 2 1 1 | 58 2 | 158 | 0.015827 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033309 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.015827 | | 1 2 3 1 | 33 3 1 1 | 90 3 | 290 | 0.009710 | | 1 2 3 1 | 2 2 1 2 | 59 25 | 2459 | -0.016402 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.016401 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033307 | | 3 1 1 2 | 3 1 1 1 | 3 47 | 4603 | -0.009710 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.015826 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.016401 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.012843 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.015149 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.009503 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033307 | | 3 1 1 2 | 3 16 1 1 | 3 62 | 6103 | -0.009710 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.015931 | | 3 1 1 2 | 2 23 1 1 | 2 69 | 6802 | 0.015826 | | 3 1 1 2 | 2 24 2 1 | 25 70 | 6925 | -0.016401 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.030862 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | 0.010147 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.010931 | | 4 1 2 2 | 11 1 1 1 | 57 47 | 4657 | 0.009492 | | 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | 0.011021 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.030861 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | 0.010147 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.010930 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.030861 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | 0.010147 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.010930 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.009492 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.009492 | | 4 1 2 2 | 1 23 1 1 | 47 69 | 6847 | -0.011020 | | 1 1 3 2 | 1 12 1 1 | 58 58 | 5758 | -0.011020 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.030860 | | 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | -0.011020 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | -0.010146 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.010930 | | 1 1 3 2 | 33 22 1 1 | 90 68 | 6790 | -0.009491 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021165 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011405 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.015087 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.038160 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.017352 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.008811 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.021831 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013176 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.027543 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.011485 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.009294 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.010373 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.015547 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021166 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011405 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.010384 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.010723 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.010953 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.016326 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.018302 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.010802 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.010384 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.015547 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.010384 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.015087 | | 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.011505 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021166 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.010846 | | 2 1 3 1 | 6 2 1 2 | 51 45 | 13043 | -0.008907 | | 2 1 3 1 | 11 2 1 2 | 56 45 | 13048 | 0.011405 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.037347 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018313 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.015547 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.015546 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | 0.010346 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.010723 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.016325 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.010801 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.010384 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.015087 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.010952 | | 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.011504 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021165 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.010845 | | 3 2 2 2 | 5 4 1 1 | 27 90 | 16079 | 0.008907 | | 3 2 2 2 | 10 4 1 1 | 32 90 | 16084 | 0.011405 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.021829 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013175 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.015546 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.010372 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.015546 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | -0.010345 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.015087 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.038158 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.017351 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.018300 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.037345 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018312 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.015546 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.008811 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.027542 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.011485 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.009293 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.015547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.008623 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4825609824 13.1311522977 2 0.4989962986 13.5783800012 3 0.5246027590 14.2751672329 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.827747237783115 @@ 4 2 -459.811311921593642 @@ 4 3 -459.785705461210910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7266 % Double Excitation Contribution (+/-): 0.2502 % / 1.0232 % ||T1||/||T2|| : 8.8050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665745 | | 2 3 | 2 1 | 47 | | -0.207768 | | 3 2 | 1 1 | 23 | | 0.665745 | | 3 2 | 2 1 | 24 | | -0.207768 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.026727 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.026728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5378 % Double Excitation Contribution (+/-): 0.2590 % / 1.2032 % ||T1||/||T2|| : 8.2093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676322 | | 3 2 | 1 1 | 23 | | -0.676322 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.026582 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.027024 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.026582 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.027024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7952 % Double Excitation Contribution (+/-): 0.1990 % / 1.0058 % ||T1||/||T2|| : 9.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.205635 | | 2 3 | 2 1 | 47 | | 0.651851 | | 3 2 | 1 1 | 23 | | 0.205635 | | 3 2 | 2 1 | 24 | | 0.651852 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005301 | | 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | 0.005273 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005072 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005301 | | 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | -0.005273 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005072 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | 0.004698 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005487 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009703 | | 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | 0.005093 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.013808 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.004613 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | 0.004891 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.011435 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.004492 | | 1 2 3 1 | 1 2 1 1 | 58 2 | (-) 158 | 0.006673 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005911 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016713 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008037 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | 0.005165 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007792 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.004492 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005911 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016713 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | -0.005165 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008037 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007792 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | -0.004698 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005487 | | 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | -0.005093 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.013808 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.011435 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.004613 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009703 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | -0.004891 | | 3 1 1 2 | 2 23 1 1 | 2 69 | (-) 6802 | 0.006673 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004452 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.017381 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.005335 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006095 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.004959 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.017381 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.006319 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.005335 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006095 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.005053 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.005053 | | 4 1 2 2 | 1 23 1 1 | 47 69 | (-) 6847 | 0.005946 | | 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | 0.005170 | | 1 1 3 2 | 1 12 1 1 | 58 58 | (-) 5758 | 0.005946 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004452 | | 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | 0.005170 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006397 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.015646 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.018506 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.006048 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.008444 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.011076 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006675 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004949 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.012885 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.005416 | | 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | -0.004449 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.004526 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005648 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005754 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008241 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006486 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009053 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.005413 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.005127 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.007937 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007492 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.005957 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006362 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010978 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.005456 | | 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | -0.004606 | | 2 1 3 1 | 11 2 1 2 | 56 45 | (-) 13048 | 0.005672 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.017464 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008096 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005595 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | 0.005350 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.004526 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005648 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008241 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.005413 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.005127 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006397 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.005957 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006362 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010978 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.005456 | | 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | -0.004606 | | 3 2 2 2 | 10 4 1 1 | 32 90 | (-) 16084 | -0.005672 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005754 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.011076 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006675 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.007937 | | 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | -0.004449 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | 0.005350 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007492 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.015645 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.018506 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.006048 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.008444 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006486 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.009053 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.017464 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008096 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005595 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004949 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.012885 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.005416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.004391 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3103082202162000 Iter. 1: Coupled cluster CC3 energy : -460.3207183123114419 Iter. 2: Coupled cluster CC3 energy : -460.3211870173605575 Iter. 3: Coupled cluster CC3 energy : -460.3214416008982539 Iter. 4: Coupled cluster CC3 energy : -460.3214633831671563 Iter. 5: Coupled cluster CC3 energy : -460.3214587022755495 Iter. 6: Coupled cluster CC3 energy : -460.3214590357348470 Iter. 7: Coupled cluster CC3 energy : -460.3214592942681520 Iter. 8: Coupled cluster CC3 energy : -460.3214591287306803 Iter. 9: Coupled cluster CC3 energy : -460.3214591016756003 Iter. 10: Coupled cluster CC3 energy : -460.3214590857946291 Iter. 11: Coupled cluster CC3 energy : -460.3214590837329752 CC3 energy converged to within 0.10D-07 is -460.321459083733 Final 2-norm of the CC vector function: 1.51742930D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0609508516 Total RSTAR energy: -460.3103082202 Total CC3 energy: -460.3214590837 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.525615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3533963010 9.6164025246 2 0.4937385462 13.4353092800 3 0.5221860771 14.2094059744 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.968062782742891 @@ 1 2 -459.827720537529274 @@ 1 3 -459.799273006585224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5254 % Double Excitation Contribution : 6.4746 % ||T1||/||T2|| : 3.8007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.921872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.124335 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.061760 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.056057 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.050991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.193417 Printed all double excitations greater than 0.050891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5028 % Double Excitation Contribution : 5.4972 % ||T1||/||T2|| : 4.1462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.666088 | | 3 3 | 1 1 | 110 | | 0.666088 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.065002 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.065002 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057283 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.057283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194425 Printed all double excitations greater than 0.046892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3251 % Double Excitation Contribution : 8.6749 % ||T1||/||T2|| : 3.2446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | -0.748588 | | 1 1 | 3 2 | 46 | | -0.311867 | | 2 2 | 1 1 | 87 | | -0.251595 | | 2 2 | 2 1 | 88 | | 0.209081 | | 3 3 | 1 1 | 110 | | -0.251595 | | 3 3 | 2 1 | 111 | | 0.209081 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.086291 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.104550 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.081362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.191128 Printed all double excitations greater than 0.058906 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= 0.522186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353405 9.616642 2 0.493738 13.435282 3 0.522192 14.209561 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.799267291633157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5254 % Double Excitation Contribution : 6.4746 % ||T1||/||T2|| : 3.8007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.921872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.124335 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.061760 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.056057 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.050991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.193417 Printed all double excitations greater than 0.050890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5028 % Double Excitation Contribution : 5.4972 % ||T1||/||T2|| : 4.1462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.666088 | | 3 3 | 1 1 | 110 | | 0.666088 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.065002 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.065002 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057283 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.057283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194425 Printed all double excitations greater than 0.046892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3249 % Double Excitation Contribution : 8.6751 % ||T1||/||T2|| : 3.2446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | -0.748589 | | 1 1 | 3 2 | 46 | | -0.311866 | | 2 2 | 1 1 | 87 | | -0.251601 | | 2 2 | 2 1 | 88 | | 0.209085 | | 3 3 | 1 1 | 110 | | -0.251601 | | 3 3 | 2 1 | 111 | | 0.209085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.086295 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.104552 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.081360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.191128 Printed all double excitations greater than 0.058907 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= 0.493738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353500 9.619212 2 0.493774 13.436281 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.827684813928386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5405 % Double Excitation Contribution : 6.4595 % ||T1||/||T2|| : 3.8054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.921893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.124103 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.061652 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.055988 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.050993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.193433 Printed all double excitations greater than 0.050831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5249 % Double Excitation Contribution : 5.4751 % ||T1||/||T2|| : 4.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.666181 | | 3 3 | 1 1 | 110 | | 0.666181 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.064733 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.064733 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057170 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.057170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.194448 Printed all double excitations greater than 0.046798 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353930 9.630923 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353929 9.630897 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.967530124722032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6057 % Double Excitation Contribution : 6.3943 % ||T1||/||T2|| : 3.8261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.922045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.123064 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.061135 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.055680 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.051045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.193500 Printed all double excitations greater than 0.050574 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.482560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2110107509 5.7418946146 2 0.4625801272 12.5874455691 3 0.4811666493 13.0932105638 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.110448332852798 @@ 1 2 -459.858878956534397 @@ 1 3 -459.840292434406251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1844 % Double Excitation Contribution (+/-): 0.1736 % / 0.6420 % ||T1||/||T2|| : 11.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.929889 | | 1 1 | 2 2 | 45 | | 0.284609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019285 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.021299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5871 % Double Excitation Contribution (+/-): 0.4471 % / 0.9658 % ||T1||/||T2|| : 8.3532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.653586 | | 2 2 | 2 1 | 88 | | -0.219284 | | 3 3 | 1 1 | 110 | | 0.653586 | | 3 3 | 2 1 | 111 | | -0.219284 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.033703 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.033703 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3563 % Double Excitation Contribution (+/-): 0.3330 % / 1.3107 % ||T1||/||T2|| : 7.7356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.665089 | | 2 2 | 2 1 | 88 | | -0.205798 | | 3 3 | 1 1 | 110 | | -0.665089 | | 3 3 | 2 1 | 111 | | 0.205798 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.033362 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.033362 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.042244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025641 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= 0.481167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211011 5.741892 2 0.462578 12.587390 3 0.481164 13.093149 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.840294695177874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1844 % Double Excitation Contribution (+/-): 0.1736 % / 0.6420 % ||T1||/||T2|| : 11.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.929889 | | 1 1 | 2 2 | 45 | | 0.284609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019285 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.021299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5871 % Double Excitation Contribution (+/-): 0.4471 % / 0.9658 % ||T1||/||T2|| : 8.3532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.653586 | | 2 2 | 2 1 | 88 | | -0.219284 | | 3 3 | 1 1 | 110 | | 0.653586 | | 3 3 | 2 1 | 111 | | -0.219284 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.033703 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.033703 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3563 % Double Excitation Contribution (+/-): 0.3330 % / 1.3107 % ||T1||/||T2|| : 7.7356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.665089 | | 2 2 | 2 1 | 88 | | -0.205798 | | 3 3 | 1 1 | 110 | | -0.665089 | | 3 3 | 2 1 | 111 | | 0.205798 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.033362 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.033362 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.042244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025641 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= 0.462578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211025 5.742270 2 0.462588 12.587663 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.858870951928850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1852 % Double Excitation Contribution (+/-): 0.1734 % / 0.6415 % ||T1||/||T2|| : 11.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.929895 | | 1 1 | 2 2 | 45 | | 0.284612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019270 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.021286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5898 % Double Excitation Contribution (+/-): 0.4460 % / 0.9642 % ||T1||/||T2|| : 8.3613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.653584 | | 2 2 | 2 1 | 88 | | -0.219320 | | 3 3 | 1 1 | 110 | | 0.653584 | | 3 3 | 2 1 | 111 | | -0.219320 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.033655 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.033655 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023751 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211208 5.747257 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211208 5.747257 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 -460.110251260301311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1955 % Double Excitation Contribution (+/-): 0.1708 % / 0.6337 % ||T1||/||T2|| : 11.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.929904 | | 1 1 | 2 2 | 45 | | 0.284687 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.019031 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.021104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017938 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.465459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1785497423 4.8585856384 2 0.4208943809 11.4531187116 3 0.4627619499 12.5923932157 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.142909341431164 @@ 2 2 -459.900564702792565 @@ 2 3 -459.858697133860346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9085 % Double Excitation Contribution : 11.0915 % ||T1||/||T2|| : 2.8312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.907726 | | 1 2 | 2 1 | 48 | | 0.200936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.221974 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.090138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.188583 Printed all double excitations greater than 0.066608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5371 % Double Excitation Contribution : 7.4629 % ||T1||/||T2|| : 3.5213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.192425 | | 1 2 | 2 1 | 48 | | 0.885019 | | 1 2 | 3 1 | 49 | | 0.286817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.056085 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.133784 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.088422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192392 Printed all double excitations greater than 0.054637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7025 % Double Excitation Contribution : 6.2975 % ||T1||/||T2|| : 3.8574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.251127 | | 1 2 | 3 1 | 49 | | 0.920732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.051108 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.085070 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062852 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.070891 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.069525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193600 Printed all double excitations greater than 0.050189 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= 0.462762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178558 4.858821 2 0.420893 11.453091 3 0.462761 12.592365 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 -459.858698173729749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9086 % Double Excitation Contribution : 11.0914 % ||T1||/||T2|| : 2.8313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.907729 | | 1 2 | 2 1 | 48 | | 0.200920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.221974 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.090138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.188583 Printed all double excitations greater than 0.066607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5370 % Double Excitation Contribution : 7.4630 % ||T1||/||T2|| : 3.5213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.192408 | | 1 2 | 2 1 | 48 | | 0.885030 | | 1 2 | 3 1 | 49 | | 0.286792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.056086 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.133787 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.088422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192392 Printed all double excitations greater than 0.054637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7027 % Double Excitation Contribution : 6.2973 % ||T1||/||T2|| : 3.8574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.251079 | | 1 2 | 3 1 | 49 | | 0.920748 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.051108 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.085072 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062853 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.070884 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.069524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193600 Printed all double excitations greater than 0.050189 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= 0.420893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178713 4.863026 2 0.420947 11.454561 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.900511713210676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9646 % Double Excitation Contribution : 11.0354 % ||T1||/||T2|| : 2.8393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.908061 | | 1 2 | 2 1 | 48 | | 0.200810 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.221154 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.089918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.188642 Printed all double excitations greater than 0.066439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5804 % Double Excitation Contribution : 7.4196 % ||T1||/||T2|| : 3.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.885289 | | 1 2 | 3 1 | 49 | | 0.286837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.055808 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.133033 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.088064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.192437 Printed all double excitations greater than 0.054478 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179534 4.885368 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179532 4.885307 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 -460.141927346920113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2291 % Double Excitation Contribution : 10.7709 % ||T1||/||T2|| : 2.8782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.909621 | | 1 2 | 2 1 | 48 | | 0.200280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.217247 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.088886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.188922 Printed all double excitations greater than 0.065638 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.457199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1640906135 4.4651327293 2 0.4056465231 11.0382033941 3 0.4547637469 12.3747510414 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.157368470230608 @@ 2 2 -459.915812560612949 @@ 2 3 -459.866695336841872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4797 % Double Excitation Contribution (+/-): 0.2097 % / 2.3105 % ||T1||/||T2|| : 6.2192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.943307 | | 1 2 | 2 1 | 48 | | 0.225865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.097463 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.044220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.031751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8877 % Double Excitation Contribution (+/-): 0.4544 % / 1.6579 % ||T1||/||T2|| : 6.8075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.873284 | | 1 2 | 3 1 | 49 | | 0.371028 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.041846 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.067494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9237 % Double Excitation Contribution (+/-): 0.4603 % / 1.6161 % ||T1||/||T2|| : 6.8675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.328022 | | 1 2 | 3 1 | 49 | | 0.907611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.043471 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.037254 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031323 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.033773 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.036701 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.034134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028819 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= 0.454764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164090 4.465122 2 0.405641 11.038041 3 0.454757 12.374571 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.866701962874117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4797 % Double Excitation Contribution (+/-): 0.2098 % / 2.3105 % ||T1||/||T2|| : 6.2192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.943309 | | 1 2 | 2 1 | 48 | | 0.225854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.097463 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.044220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.031751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8877 % Double Excitation Contribution (+/-): 0.4544 % / 1.6580 % ||T1||/||T2|| : 6.8074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.873308 | | 1 2 | 3 1 | 49 | | 0.370973 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.041848 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.067497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9238 % Double Excitation Contribution (+/-): 0.4602 % / 1.6160 % ||T1||/||T2|| : 6.8676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.327954 | | 1 2 | 3 1 | 49 | | 0.907640 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.043472 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.037255 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.031324 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.033770 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.036696 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.034134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028818 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= 0.405641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164231 4.468944 2 0.405690 11.039398 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.915768661652407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4951 % Double Excitation Contribution (+/-): 0.2086 % / 2.2963 % ||T1||/||T2|| : 6.2387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.943441 | | 1 2 | 2 1 | 48 | | 0.225683 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.097018 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.044102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9053 % Double Excitation Contribution (+/-): 0.4495 % / 1.6452 % ||T1||/||T2|| : 6.8366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.873452 | | 1 2 | 3 1 | 49 | | 0.370954 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.041477 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.067052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028946 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164855 4.485922 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164855 4.485920 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 -460.156604541970637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5592 % Double Excitation Contribution (+/-): 0.2040 % / 2.2368 % ||T1||/||T2|| : 6.3222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.943922 | | 1 2 | 2 1 | 48 | | 0.225097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.095106 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.043562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031246 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.465459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1785497423 4.8585856384 2 0.4208943809 11.4531187116 3 0.4627619499 12.5923932157 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.142909341431050 @@ 3 2 -459.900564702792508 @@ 3 3 -459.858697133860289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9085 % Double Excitation Contribution : 11.0915 % ||T1||/||T2|| : 2.8312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.907726 | | 1 3 | 2 1 | 59 | | 0.200936 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.221974 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.090138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.188583 Printed all double excitations greater than 0.066608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5371 % Double Excitation Contribution : 7.4629 % ||T1||/||T2|| : 3.5213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.192425 | | 1 3 | 2 1 | 59 | | 0.885019 | | 1 3 | 3 1 | 60 | | 0.286817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.056085 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.133784 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.088422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192392 Printed all double excitations greater than 0.054637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7025 % Double Excitation Contribution : 6.2975 % ||T1||/||T2|| : 3.8574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.251127 | | 1 3 | 3 1 | 60 | | 0.920732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.069525 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.051108 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.070891 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062852 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.085070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193600 Printed all double excitations greater than 0.050189 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= 0.462762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178558 4.858821 2 0.420893 11.453091 3 0.462761 12.592365 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 -459.858698173729636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9086 % Double Excitation Contribution : 11.0914 % ||T1||/||T2|| : 2.8313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.907729 | | 1 3 | 2 1 | 59 | | 0.200920 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.221974 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.090138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.188583 Printed all double excitations greater than 0.066607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5370 % Double Excitation Contribution : 7.4630 % ||T1||/||T2|| : 3.5213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.192408 | | 1 3 | 2 1 | 59 | | 0.885030 | | 1 3 | 3 1 | 60 | | 0.286792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.056086 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.133787 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.088422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192392 Printed all double excitations greater than 0.054637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7027 % Double Excitation Contribution : 6.2973 % ||T1||/||T2|| : 3.8574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.251079 | | 1 3 | 3 1 | 60 | | 0.920748 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.069524 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.051108 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.070884 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062853 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.085072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193600 Printed all double excitations greater than 0.050189 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= 0.420893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178713 4.863026 2 0.420947 11.454561 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.900511713210619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9646 % Double Excitation Contribution : 11.0354 % ||T1||/||T2|| : 2.8393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.908061 | | 1 3 | 2 1 | 59 | | 0.200810 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.221154 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.089918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.188642 Printed all double excitations greater than 0.066439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5804 % Double Excitation Contribution : 7.4196 % ||T1||/||T2|| : 3.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.885289 | | 1 3 | 3 1 | 60 | | 0.286837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.055808 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.133033 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.088064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.192437 Printed all double excitations greater than 0.054478 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179534 4.885368 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179532 4.885307 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 -460.141927346919999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2291 % Double Excitation Contribution : 10.7709 % ||T1||/||T2|| : 2.8782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.909621 | | 1 3 | 2 1 | 59 | | 0.200280 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.217247 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.088886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.188922 Printed all double excitations greater than 0.065638 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.457199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1640906135 4.4651327293 2 0.4056465231 11.0382033941 3 0.4547637469 12.3747510414 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.157368470230551 @@ 3 2 -459.915812560612892 @@ 3 3 -459.866695336841815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4797 % Double Excitation Contribution (+/-): 0.2097 % / 2.3105 % ||T1||/||T2|| : 6.2192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.943307 | | 1 3 | 2 1 | 59 | | 0.225865 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.097463 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.044220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.031751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8877 % Double Excitation Contribution (+/-): 0.4544 % / 1.6579 % ||T1||/||T2|| : 6.8075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.873284 | | 1 3 | 3 1 | 60 | | 0.371028 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.041846 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.067494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9237 % Double Excitation Contribution (+/-): 0.4603 % / 1.6161 % ||T1||/||T2|| : 6.8675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.328022 | | 1 3 | 3 1 | 60 | | 0.907611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.034134 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.043471 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.033773 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.036701 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031323 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.037254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028819 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= 0.454764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164090 4.465122 2 0.405641 11.038041 3 0.454757 12.374571 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.866701962874060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4797 % Double Excitation Contribution (+/-): 0.2098 % / 2.3105 % ||T1||/||T2|| : 6.2192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.943309 | | 1 3 | 2 1 | 59 | | 0.225854 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.097463 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.044220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.031751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8877 % Double Excitation Contribution (+/-): 0.4544 % / 1.6580 % ||T1||/||T2|| : 6.8074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.873308 | | 1 3 | 3 1 | 60 | | 0.370973 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.041848 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.067497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9238 % Double Excitation Contribution (+/-): 0.4602 % / 1.6160 % ||T1||/||T2|| : 6.8676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.327954 | | 1 3 | 3 1 | 60 | | 0.907640 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.034134 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.043472 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.033770 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.036696 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.031324 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.037255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028818 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= 0.405641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164231 4.468944 2 0.405690 11.039398 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.915768661652351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4951 % Double Excitation Contribution (+/-): 0.2086 % / 2.2963 % ||T1||/||T2|| : 6.2387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.943441 | | 1 3 | 2 1 | 59 | | 0.225683 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.097018 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.044102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9053 % Double Excitation Contribution (+/-): 0.4495 % / 1.6452 % ||T1||/||T2|| : 6.8366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.873452 | | 1 3 | 3 1 | 60 | | 0.370954 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.041477 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.067052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028946 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164855 4.485922 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164855 4.485920 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 -460.156604541970580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5592 % Double Excitation Contribution (+/-): 0.2040 % / 2.2368 % ||T1||/||T2|| : 6.3222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.943922 | | 1 3 | 2 1 | 59 | | 0.225097 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.095106 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.043562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031246 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.544561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4937182737 13.4347576381 2 0.4957263508 13.4894001949 3 0.5428597426 14.7719650275 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.827740809998375 @@ 4 2 -459.825732732924507 @@ 4 3 -459.778599341153040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7572 % Double Excitation Contribution : 6.2428 % ||T1||/||T2|| : 3.8754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663453 | | 3 2 | 1 1 | 23 | | 0.663453 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052700 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.064900 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061571 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052700 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.064900 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.193657 Printed all double excitations greater than 0.049971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9806 % Double Excitation Contribution : 6.0194 % ||T1||/||T2|| : 3.9513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.655435 | | 3 2 | 1 1 | 23 | | 0.655435 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049541 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.065369 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.049541 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049541 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.065369 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.049541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.193887 Printed all double excitations greater than 0.049069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1980 % Double Excitation Contribution : 5.8020 % ||T1||/||T2|| : 4.0293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.646201 | | 3 2 | 2 1 | 24 | | -0.646234 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.049955 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.049952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9166 Printed all single excitations greater than 0.194111 Printed all double excitations greater than 0.048174 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= 0.542860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493719 13.434765 2 0.495726 13.489397 3 0.542860 14.771976 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.778598935701154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7572 % Double Excitation Contribution : 6.2428 % ||T1||/||T2|| : 3.8754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663453 | | 3 2 | 1 1 | 23 | | 0.663453 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052700 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.064900 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061571 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052700 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.064900 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.193657 Printed all double excitations greater than 0.049971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9806 % Double Excitation Contribution : 6.0194 % ||T1||/||T2|| : 3.9513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.655434 | | 3 2 | 1 1 | 23 | | 0.655434 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049541 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.065369 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.049541 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049541 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.065369 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.049541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.193887 Printed all double excitations greater than 0.049069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1980 % Double Excitation Contribution : 5.8020 % ||T1||/||T2|| : 4.0293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.646200 | | 3 2 | 2 1 | 24 | | -0.646234 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.049955 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.049952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9166 Printed all single excitations greater than 0.194111 Printed all double excitations greater than 0.048174 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= 0.495726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493771 13.436203 2 0.495769 13.490549 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.825690533046497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7997 % Double Excitation Contribution : 6.2003 % ||T1||/||T2|| : 3.8895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663633 | | 3 2 | 1 1 | 23 | | 0.663633 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052499 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.064529 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061399 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052499 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.064529 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.193700 Printed all double excitations greater than 0.049801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0140 % Double Excitation Contribution : 5.9860 % ||T1||/||T2|| : 3.9630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.655559 | | 3 2 | 1 1 | 23 | | 0.655559 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049342 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.064994 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.049342 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049342 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.064994 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.049342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.193922 Printed all double excitations greater than 0.048932 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493772 13.436214 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 -459.827687306277085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7997 % Double Excitation Contribution : 6.2003 % ||T1||/||T2|| : 3.8895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663633 | | 3 2 | 1 1 | 23 | | 0.663633 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052499 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.064529 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061399 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052499 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.064529 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.193700 Printed all double excitations greater than 0.049801 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.524603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4811377799 13.0924249880 2 0.4970700400 13.5259638384 3 0.5092537742 13.8575001105 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.840321303789892 @@ 4 2 -459.824389043708436 @@ 4 3 -459.812205309519356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3478 % Double Excitation Contribution (+/-): 0.3351 % / 1.3170 % ||T1||/||T2|| : 7.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665057 | | 2 3 | 2 1 | 47 | | -0.205802 | | 3 2 | 1 1 | 23 | | 0.665057 | | 3 2 | 2 1 | 24 | | -0.205802 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.033508 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.033508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5439 % Double Excitation Contribution (+/-): 0.3507 % / 2.1054 % ||T1||/||T2|| : 6.3020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674808 | | 3 2 | 1 1 | 23 | | -0.674808 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.067531 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.033141 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.033141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.197529 Printed all double excitations greater than 0.031344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9863 % Double Excitation Contribution (+/-): 0.3574 % / 81.6564 % ||T1||/||T2|| : 0.4683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.168767 | | 2 3 | 2 1 | 47 | | -0.243561 | | 3 2 | 1 1 | 23 | | -0.168767 | | 3 2 | 2 1 | 24 | | 0.243561 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.816758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9180 Printed all single excitations greater than 0.084820 Printed all double excitations greater than 0.181123 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= 0.509254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481146 13.092651 2 0.497101 13.526810 3 0.510063 13.879511 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= 0.510063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481147 13.092688 2 0.497102 13.526826 3 0.510024 13.878447 Converged root to diff. 0.000039 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.811435507766532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3504 % Double Excitation Contribution (+/-): 0.3344 % / 1.3151 % ||T1||/||T2|| : 7.7215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665064 | | 2 3 | 2 1 | 47 | | -0.205817 | | 3 2 | 1 1 | 23 | | 0.665064 | | 3 2 | 2 1 | 24 | | -0.205817 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.033471 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.033471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6151 % Double Excitation Contribution (+/-): 0.3504 % / 2.0346 % ||T1||/||T2|| : 6.3976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674892 | | 3 2 | 1 1 | 23 | | -0.674892 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.063243 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.033149 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.033149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4440 % Double Excitation Contribution (+/-): 0.3565 % / 82.1995 % ||T1||/||T2|| : 0.4597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.157098 | | 2 3 | 2 1 | 47 | | -0.245695 | | 3 2 | 1 1 | 23 | | -0.157098 | | 3 2 | 2 1 | 24 | | 0.245695 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.819184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9171 Printed all single excitations greater than 0.083532 Printed all double excitations greater than 0.181721 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= 0.497102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481158 13.092986 2 0.497130 13.527604 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.824328781036229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3532 % Double Excitation Contribution (+/-): 0.3337 % / 1.3131 % ||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 1 | 46 | | 0.665073 | | 2 3 | 2 1 | 47 | | -0.205822 | | 3 2 | 1 1 | 23 | | 0.665073 | | 3 2 | 2 1 | 24 | | -0.205822 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.033423 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.033423 | +=============================================================================+ 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 : 13.5276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6218 % Double Excitation Contribution (+/-): 0.3493 % / 2.0289 % ||T1||/||T2|| : 6.4069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674913 | | 3 2 | 1 1 | 23 | | -0.674913 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.063078 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.033074 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.033074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030843 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481169 13.093283 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 -459.840289765692432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3563 % Double Excitation Contribution (+/-): 0.3330 % / 1.3107 % ||T1||/||T2|| : 7.7355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665083 | | 2 3 | 2 1 | 47 | | -0.205828 | | 3 2 | 1 1 | 23 | | 0.665083 | | 3 2 | 2 1 | 24 | | -0.205828 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.033369 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.033369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025641 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0609508516 Total MP2 energy: -460.2901218277 Total CC2 energy: -460.2912300818 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3602627 | 9.80325 | 79068.531 | 96.89 | | ^1A1 | 2 | 0.4986865 | 13.56995 | 109449.044 | 96.86 | | ^1A1 | 3 | 0.5281799 | 14.37251 | 115922.090 | 96.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2106336 | 5.73163 | 46228.728 | 99.49 | | ^3A1 | 2 | 0.4652704 | 12.66065 | 102115.039 | 99.11 | | ^3A1 | 3 | 0.4847931 | 13.19189 | 106399.777 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1920167 | 5.22504 | 42142.788 | 95.36 | | ^1B1 | 2 | 0.4250548 | 11.56633 | 93288.736 | 95.58 | | ^1B1 | 3 | 0.4652384 | 12.65978 | 102108.032 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1726339 | 4.69761 | 37888.768 | 98.85 | | ^3B1 | 2 | 0.4092538 | 11.13636 | 89820.818 | 98.73 | | ^3B1 | 3 | 0.4563317 | 12.41742 | 100153.220 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1920167 | 5.22504 | 42142.788 | 95.36 | | ^1B2 | 2 | 0.4250548 | 11.56633 | 93288.736 | 95.58 | | ^1B2 | 3 | 0.4652384 | 12.65978 | 102108.032 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1726339 | 4.69761 | 37888.768 | 98.85 | | ^3B2 | 2 | 0.4092538 | 11.13636 | 89820.818 | 98.73 | | ^3B2 | 3 | 0.4563317 | 12.41742 | 100153.220 | 98.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4986865 | 13.56995 | 109449.035 | 96.37 | | ^1A2 | 2 | 0.5009215 | 13.63077 | 109939.559 | 96.50 | | ^1A2 | 3 | 0.5491709 | 14.94370 | 120529.071 | 96.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4847920 | 13.19186 | 106399.536 | 98.95 | | ^3A2 | 2 | 0.5024058 | 13.67116 | 110265.325 | 98.81 | | ^3A2 | 3 | 0.5279473 | 14.36618 | 115871.042 | 99.08 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9309673440 2 ^1A1 -459.7925435401 3 ^1A1 -459.7630501698 1 ^3A1 -460.0805964967 2 ^3A1 -459.8259597243 3 ^3A1 -459.8064370225 1 ^1B1 -460.0992134082 2 ^1B1 -459.8661753227 3 ^1B1 -459.8259916531 1 ^3B1 -460.1185961512 2 ^3B1 -459.8819763188 3 ^3B1 -459.8348984311 1 ^1B2 -460.0992134082 2 ^1B2 -459.8661753227 3 ^1B2 -459.8259916531 1 ^3B2 -460.1185961512 2 ^3B2 -459.8819763188 3 ^3B2 -459.8348984311 1 ^1A2 -459.7925435799 2 ^1A2 -459.7903085911 3 ^1A2 -459.7420592203 1 ^3A2 -459.8064381225 2 ^3A2 -459.7888242890 3 ^3A2 -459.7632827634 Total SCF energy: -460.0609508516 Total RSTAR energy: -460.2912300818 Total CCSD energy: -460.3103082202 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3578815 | 9.73845 | 78545.906 | 94.64 | | ^1A1 | 2 | 0.4957269 | 13.48942 | 108799.487 | 95.69 | | ^1A1 | 3 | 0.5256154 | 14.30272 | 115359.240 | 94.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2097909 | 5.70870 | 46043.785 | 99.30 | | ^3A1 | 2 | 0.4634017 | 12.60980 | 101704.925 | 98.90 | | ^3A1 | 3 | 0.4825596 | 13.13112 | 105909.593 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1852063 | 5.03972 | 40648.085 | 91.41 | | ^1B1 | 2 | 0.4240265 | 11.53835 | 93063.063 | 94.30 | | ^1B1 | 3 | 0.4654594 | 12.66579 | 102156.520 | 95.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1686994 | 4.59055 | 37025.249 | 98.06 | | ^3B1 | 2 | 0.4078654 | 11.09858 | 89516.102 | 98.47 | | ^3B1 | 3 | 0.4571987 | 12.44101 | 100343.517 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1852063 | 5.03972 | 40648.085 | 91.41 | | ^1B2 | 2 | 0.4240265 | 11.53835 | 93063.063 | 94.30 | | ^1B2 | 3 | 0.4654594 | 12.66579 | 102156.520 | 95.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1686994 | 4.59055 | 37025.249 | 98.06 | | ^3B2 | 2 | 0.4078654 | 11.09858 | 89516.102 | 98.47 | | ^3B2 | 3 | 0.4571987 | 12.44101 | 100343.517 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4957268 | 13.48941 | 108799.466 | 95.12 | | ^1A2 | 2 | 0.4977361 | 13.54409 | 109240.444 | 95.29 | | ^1A2 | 3 | 0.5445608 | 14.81825 | 119517.289 | 95.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4825610 | 13.13115 | 105909.893 | 98.73 | | ^3A2 | 2 | 0.4989963 | 13.57838 | 109517.028 | 98.54 | | ^3A2 | 3 | 0.5246028 | 14.27517 | 115136.996 | 98.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9524267357 2 ^1A1 -459.8145812791 3 ^1A1 -459.7846928431 1 ^3A1 -460.1005172963 2 ^3A1 -459.8469064824 3 ^3A1 -459.8277486048 1 ^1B1 -460.1251019151 2 ^1B1 -459.8862816995 3 ^1B1 -459.8448488647 1 ^3B1 -460.1416087707 2 ^3B1 -459.9024428443 3 ^3B1 -459.8531095116 1 ^1B2 -460.1251019151 2 ^1B2 -459.8862816995 3 ^1B2 -459.8448488647 1 ^3B2 -460.1416087707 2 ^3B2 -459.9024428443 3 ^3B2 -459.8531095116 1 ^1A2 -459.8145813729 2 ^1A2 -459.8125721296 3 ^1A2 -459.7657473788 1 ^3A2 -459.8277472378 2 ^3A2 -459.8113119216 3 ^3A2 -459.7857054612 Total SCF energy: -460.0609508516 Total RSTAR energy: -460.3103082202 Total CC3 energy: -460.3214590837 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3539290 | 9.63090 | 77678.427 | 93.61 | | ^1A1 | 2 | 0.4937743 | 13.43628 | 108370.925 | 94.52 | | ^1A1 | 3 | 0.5221918 | 14.20956 | 114607.850 | 91.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2112078 | 5.74726 | 46354.759 | 99.20 | | ^3A1 | 2 | 0.4625881 | 12.58766 | 101526.359 | 98.59 | | ^3A1 | 3 | 0.4811644 | 13.09315 | 105603.376 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1795317 | 4.88531 | 39402.661 | 89.23 | | ^1B1 | 2 | 0.4209474 | 11.45456 | 92387.268 | 92.58 | | ^1B1 | 3 | 0.4627609 | 12.59236 | 101564.279 | 93.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1648545 | 4.48592 | 36181.389 | 97.56 | | ^3B1 | 2 | 0.4056904 | 11.03940 | 89038.755 | 97.91 | | ^3B1 | 3 | 0.4547571 | 12.37457 | 99807.651 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1795317 | 4.88531 | 39402.661 | 89.23 | | ^1B2 | 2 | 0.4209474 | 11.45456 | 92387.268 | 92.58 | | ^1B2 | 3 | 0.4627609 | 12.59236 | 101564.279 | 93.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1648545 | 4.48592 | 36181.389 | 97.56 | | ^3B2 | 2 | 0.4056904 | 11.03940 | 89038.755 | 97.91 | | ^3B2 | 3 | 0.4547571 | 12.37457 | 99807.651 | 97.92 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4937718 | 13.43621 | 108370.378 | 93.80 | | ^1A2 | 2 | 0.4957686 | 13.49055 | 108808.619 | 94.01 | | ^1A2 | 3 | 0.5428601 | 14.77198 | 119144.030 | 94.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4811693 | 13.09328 | 105604.458 | 98.36 | | ^3A2 | 2 | 0.4971303 | 13.52760 | 109107.489 | 97.62 | | ^3A2 | 3 | 0.5100236 | 13.87845 | 111937.235 | 17.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9675301247 2 ^1A1 -459.8276848139 3 ^1A1 -459.7992672916 1 ^3A1 -460.1102512603 2 ^3A1 -459.8588709519 3 ^3A1 -459.8402946952 1 ^1B1 -460.1419273469 2 ^1B1 -459.9005117132 3 ^1B1 -459.8586981737 1 ^3B1 -460.1566045420 2 ^3B1 -459.9157686617 3 ^3B1 -459.8667019629 1 ^1B2 -460.1419273469 2 ^1B2 -459.9005117132 3 ^1B2 -459.8586981737 1 ^3B2 -460.1566045420 2 ^3B2 -459.9157686617 3 ^3B2 -459.8667019629 1 ^1A2 -459.8276873063 2 ^1A2 -459.8256905330 3 ^1A2 -459.7785989357 1 ^3A2 -459.8402897657 2 ^3A2 -459.8243287810 3 ^3A2 -459.8114355078 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14340.134 3612.163 Date and time (Linux) : Wed Jan 22 19:45:38 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 59 minutes 5 seconds Total wall time used in DALTON: 1 hour 0 minutes 14 seconds Date and time (Linux) : Wed Jan 22 19:45:38 2020 Host name : nazare095.cluster