************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 19:24:21 2020 Host name : nazare086.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.000 ******************************************************************* *********** 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 0.08403986 Isotope 1 1 : 0.00000000 0.00000000 -2.91596014 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.9159601395 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0840398605 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 : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.468825 0.000000 1.000000 0.000000 IC 2.468825 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 204704.30 MHz ( 6.828200 cm-1) @ Nuclear repulsion energy : 5.666666666667 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 -1.48728251 -3.78029483 -12.60970625 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120169 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.06 seconds Total CPU time used in HERMIT: 2.41 seconds Total wall time used in HERMIT: 0.62 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884272 -10.684478 -8.072416 -2.428069 -0.677169 -0.313686 -0.222224 -0.172936 -0.020898 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:24:21 2020 Host name : nazare086.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.83 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -460.004376573 1.41D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004207 @ MULPOP H 0.10; Cl -0.10; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.066183011 2.62D-01 -6.18D-02 5 2 2 0 Virial theorem: -V/T = 1.999654 @ MULPOP H 0.19; Cl -0.19; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.070599886 7.97D-02 -4.42D-03 5 2 2 0 Virial theorem: -V/T = 2.000996 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.071129738 2.21D-02 -5.30D-04 5 2 2 0 Virial theorem: -V/T = 2.000599 @ MULPOP H 0.20; Cl -0.20; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.071226890 6.59D-03 -9.72D-05 5 2 2 0 Virial theorem: -V/T = 2.000639 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 6 -460.071236492 1.60D-03 -9.60D-06 5 2 2 0 Virial theorem: -V/T = 2.000646 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 7 -460.071236884 2.93D-04 -3.92D-07 5 2 2 0 Virial theorem: -V/T = 2.000648 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 8 -460.071236898 7.42D-05 -1.35D-08 5 2 2 0 Virial theorem: -V/T = 2.000648 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 9 -460.071236899 1.14D-05 -8.01D-10 5 2 2 0 Virial theorem: -V/T = 2.000648 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 10 -460.071236899 1.15D-06 -1.46D-11 5 2 2 0 Virial theorem: -V/T = 2.000648 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 11 -460.071236899 3.14D-07 -2.84D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.071236898634 3.14D-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 -104.85867317 -10.57928989 -8.04591171 -1.07573003 -0.55971395 0.04518503 0.23761140 0.25307587 0.36496595 0.52279277 0.64729543 0.93761370 0.97881056 1.11642983 1.43454217 1.47807642 1.48423827 1.50912656 2.05969066 2.18330944 2.24100859 2.43275051 2.51765841 3.09881764 3.33126053 2 B1 -8.04458607 -0.46968069 0.30144828 0.42688977 0.73034954 1.14005139 1.43597510 1.56404388 1.67617291 1.94332996 2.31150834 2.71735469 3.92437542 4.02340019 4.13225028 4.30015083 4.49346094 4.61928294 6.00857060 6.22584417 6.93235971 8.57987180 3 B2 -8.04458607 -0.46968069 0.30144828 0.42688977 0.73034954 1.14005139 1.43597510 1.56404388 1.67617291 1.94332996 2.31150834 2.71735469 3.92437542 4.02340019 4.13225028 4.30015083 4.49346094 4.61928294 6.00857060 6.22584417 6.93235971 8.57987180 4 A2 0.52279277 1.47807642 1.50912656 2.18330944 3.94043167 3.94564160 4.01819567 4.31445910 6.23867667 8.13494982 8.71455053 E(LUMO) : 0.04518503 au (symmetry 1) - E(HOMO) : -0.46968069 au (symmetry 3) ------------------------------------------ gap : 0.51486572 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.494 0.404 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.071236898634 @ Nuclear repulsion: 5.666666666667 @ Electronic energy: -465.737903565300 @ Final gradient norm: 0.000000314165 Date and time (Linux) : Wed Jan 22 19:24:22 2020 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0003 0.0004 -0.2064 -0.6114 -0.6105 -0.1398 2 H :s 0.0000 0.0001 0.0001 0.0065 0.0202 -0.0224 0.2272 3 H :s -0.0000 -0.0003 -0.0003 0.0544 0.0503 0.3672 -2.0807 4 H :s 0.0000 -0.0002 -0.0000 0.0502 0.0867 -1.3019 1.5470 5 H :pz 0.0000 0.0001 0.0002 0.0009 -0.0033 -0.0282 0.0688 6 H :pz -0.0001 -0.0003 -0.0006 -0.0165 -0.0079 0.1216 -0.2605 7 H :pz 0.0000 -0.0002 -0.0001 -0.0090 -0.0253 -0.0508 0.1663 8 H :dxx 0.0000 -0.0000 -0.0000 -0.0002 -0.0003 -0.0033 0.0101 9 H :dyy 0.0000 -0.0000 -0.0000 -0.0002 -0.0003 -0.0033 0.0101 11 H :dxx 0.0000 0.0000 0.0000 -0.0011 0.0006 -0.0270 0.1288 12 H :dyy 0.0000 0.0000 0.0000 -0.0011 0.0006 -0.0270 0.1288 13 H :dzz -0.0000 -0.0001 -0.0001 -0.0034 -0.0032 -0.0299 0.1260 14 H :fxxz 0.0000 0.0000 0.0001 0.0010 -0.0002 -0.0126 0.0267 15 H :fyyz 0.0000 0.0000 0.0001 0.0010 -0.0002 -0.0126 0.0267 16 H :fzzz 0.0000 0.0000 0.0001 0.0008 -0.0006 -0.0112 0.0270 17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 0.0055 18 Cl :s -0.0024 1.0032 -0.0015 0.0016 0.0077 0.0090 0.0956 19 Cl :s -0.0064 0.0096 0.0080 -0.9606 0.2159 0.2446 0.2137 20 Cl :s -0.0011 -0.0094 0.0009 -0.0192 -0.0221 -0.0781 -1.7391 21 Cl :s 0.0035 0.0168 -0.0010 0.0363 0.0096 -0.3807 1.3214 22 Cl :s 0.0015 -0.0008 -0.0021 0.0154 0.1362 1.5062 3.2583 23 Cl :pz 0.0024 0.0050 -0.9880 -0.0022 -0.0136 0.1093 0.0686 24 Cl :pz 0.0079 0.0277 0.0383 0.0265 0.7067 -0.1328 -0.0004 25 Cl :pz -0.0045 -0.0175 -0.0246 -0.0090 -0.0018 -0.5164 -0.3375 26 Cl :pz -0.0048 -0.0176 -0.0252 0.0178 0.0358 0.8563 0.5448 27 Cl :pz -0.0018 -0.0063 -0.0080 -0.0062 -0.0348 -0.8060 -0.2280 28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0006 0.0082 0.0087 -0.0308 29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0006 0.0082 0.0087 -0.0308 30 Cl :dzz 0.0006 -0.0000 0.0011 -0.0033 -0.0187 -0.0213 -0.0970 31 Cl :dxx 0.0001 0.0036 0.0007 -0.0028 -0.0123 -0.0241 -0.2446 32 Cl :dyy 0.0001 0.0036 0.0007 -0.0028 -0.0123 -0.0241 -0.2446 33 Cl :dzz -0.0000 -0.0047 -0.0058 0.0003 0.0099 0.0093 -0.1886 34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0042 -0.0057 -0.1346 -0.6202 35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0042 -0.0057 -0.1346 -0.6202 36 Cl :dzz 0.0001 -0.0009 -0.0001 -0.0057 -0.0337 -0.1244 -0.7678 40 Cl :fxxz 0.0001 0.0006 0.0009 -0.0030 -0.0067 -0.1130 -0.0774 41 Cl :fyyz 0.0001 0.0006 0.0009 -0.0030 -0.0067 -0.1130 -0.0774 42 Cl :fzzz 0.0001 0.0005 0.0010 -0.0011 -0.0004 -0.1187 -0.0728 43 Cl :g500 0.0000 -0.0007 -0.0002 -0.0000 0.0014 0.0019 -0.0115 44 Cl :g500 0.0001 -0.0014 -0.0003 -0.0000 0.0028 0.0038 -0.0230 45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0037 -0.0285 46 Cl :g500 0.0000 -0.0007 -0.0002 -0.0000 0.0014 0.0019 -0.0115 47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0037 -0.0285 48 Cl :g500 0.0000 0.0001 0.0005 -0.0010 -0.0037 -0.0053 -0.0215 Orbital 8 9 10 11 12 13 14 1 H :s -0.0372 -0.2062 0.0000 -0.2560 0.3795 0.9634 -2.2608 2 H :s -0.1072 -0.0313 -0.0000 -0.1876 -0.0378 -0.0972 -1.4251 3 H :s 1.0077 0.1212 -0.0000 1.8411 0.8859 1.5076 7.0801 4 H :s -1.0539 2.5903 -0.0000 -0.5609 -0.2683 1.9621 0.0851 5 H :pz 0.0083 0.1663 0.0000 -0.4913 0.1154 0.6407 0.2536 6 H :pz -0.0145 -0.5633 -0.0000 1.8027 -0.4439 -2.3665 -0.9445 7 H :pz 0.1647 0.6509 0.0000 -0.9816 0.9646 3.2970 1.4667 8 H :dxx -0.0026 0.0038 0.0010 -0.0054 0.0063 0.0139 -0.0228 9 H :dyy -0.0026 0.0038 -0.0010 -0.0054 0.0063 0.0139 -0.0228 10 H :dzz -0.0047 0.0015 0.0000 -0.0077 -0.0024 -0.0041 -0.0339 11 H :dxx -0.0549 -0.0021 -0.0068 -0.0992 0.0063 0.0100 -0.5452 12 H :dyy -0.0549 -0.0021 0.0068 -0.0992 0.0063 0.0100 -0.5452 13 H :dzz -0.0463 0.0417 -0.0000 -0.0653 0.0669 0.2055 -0.4455 14 H :fxxz 0.0040 0.0653 0.0007 -0.1779 0.0452 0.2359 0.0919 15 H :fyyz 0.0040 0.0653 -0.0007 -0.1779 0.0452 0.2359 0.0919 16 H :fzzz 0.0009 0.0571 0.0000 -0.1854 0.0441 0.2425 0.0922 17 Cl :s 0.0114 -0.0067 0.0000 -0.0035 0.0297 -0.0109 -0.0036 18 Cl :s 0.1911 -0.1149 0.0000 -0.0652 0.5664 -0.2116 -0.0670 19 Cl :s 0.2373 -0.1208 0.0000 -0.1684 2.1307 -0.8608 -0.2051 20 Cl :s -3.9122 2.5671 -0.0000 1.3454 -11.1320 5.0500 1.5415 21 Cl :s 1.7739 0.2318 0.0000 -1.0287 12.5962 -3.9818 -2.0848 22 Cl :s 10.3563 -10.5360 0.0000 -2.3820 13.8191 -12.2943 -2.5310 23 Cl :pz -0.4193 -0.9016 -0.0000 -0.5168 -0.3649 -0.1062 -0.9134 24 Cl :pz -1.6621 -3.5894 -0.0000 -1.8345 -0.9372 0.0527 -2.8989 25 Cl :pz 2.0846 4.0563 0.0000 2.3613 2.6356 1.5483 5.1826 26 Cl :pz -3.7194 -6.6600 0.0000 -4.0350 -5.3436 -3.1443 -9.0461 27 Cl :pz 1.2223 3.9412 0.0000 1.3584 0.8458 2.1965 2.2232 28 Cl :dxx -0.1153 0.0584 -0.0683 0.0842 -0.2908 0.1399 0.0668 29 Cl :dyy -0.1153 0.0584 0.0683 0.0842 -0.2908 0.1399 0.0668 30 Cl :dzz -0.0983 0.0916 0.0000 -0.0499 -0.2719 0.0273 -0.0257 31 Cl :dxx -0.5148 0.3669 -0.0531 0.1790 -1.4916 0.6721 0.1414 32 Cl :dyy -0.5148 0.3669 0.0531 0.1790 -1.4916 0.6721 0.1414 33 Cl :dzz -0.5444 0.3090 -0.0000 0.1652 -1.5319 0.8489 0.3473 34 Cl :dxx -1.7702 1.5498 -0.4864 0.7535 -3.4203 2.3581 0.4262 35 Cl :dyy -1.7702 1.5498 0.4864 0.7535 -3.4203 2.3581 0.4262 36 Cl :dzz -1.8464 1.2351 -0.0000 -0.0234 -4.0230 0.7031 -0.0009 37 Cl :fxxz 0.0160 0.0224 -0.0002 0.0096 0.0314 0.0329 0.0449 38 Cl :fyyz 0.0160 0.0224 0.0002 0.0096 0.0314 0.0329 0.0449 39 Cl :fzzz 0.0092 0.0078 -0.0000 0.0100 0.0193 0.0031 0.0269 40 Cl :fxxz 0.4857 0.8600 0.0043 0.5166 0.7278 0.4711 1.2197 41 Cl :fyyz 0.4857 0.8600 -0.0043 0.5166 0.7278 0.4711 1.2197 42 Cl :fzzz 0.5071 0.9228 0.0000 0.5446 0.7938 0.6385 1.4165 43 Cl :g500 -0.0312 0.0148 0.0084 0.0101 -0.0836 0.0326 0.0230 44 Cl :g500 -0.0624 0.0297 -0.0000 0.0203 -0.1673 0.0652 0.0460 45 Cl :g500 -0.0580 0.0458 0.0071 0.0289 -0.1483 0.0655 0.0061 46 Cl :g500 -0.0312 0.0148 -0.0084 0.0101 -0.0836 0.0326 0.0230 47 Cl :g500 -0.0580 0.0458 -0.0071 0.0289 -0.1483 0.0655 0.0061 48 Cl :g500 -0.0262 0.0280 0.0000 0.0088 -0.0714 0.0165 -0.0144 Orbital 15 1 H :s -0.3531 2 H :s -0.6333 3 H :s 3.0898 4 H :s -0.6274 5 H :pz 0.7556 6 H :pz -3.0405 7 H :pz 1.9814 10 H :dzz -0.0113 11 H :dxx -0.1702 12 H :dyy -0.1702 13 H :dzz -0.1825 14 H :fxxz 0.2612 15 H :fyyz 0.2612 16 H :fzzz 0.3053 18 Cl :s 0.1544 19 Cl :s 0.5892 20 Cl :s -3.4566 21 Cl :s 3.0010 22 Cl :s 5.3582 23 Cl :pz 2.7846 24 Cl :pz 9.1371 25 Cl :pz -13.4552 26 Cl :pz 23.0822 27 Cl :pz -4.2089 28 Cl :dxx 0.0900 29 Cl :dyy 0.0900 30 Cl :dzz -0.4495 31 Cl :dxx -0.7618 32 Cl :dyy -0.7618 33 Cl :dzz 0.1761 34 Cl :dxx -1.4236 35 Cl :dyy -1.4236 36 Cl :dzz -1.2852 37 Cl :fxxz -0.0723 38 Cl :fyyz -0.0723 39 Cl :fzzz -0.0530 40 Cl :fxxz -2.9585 41 Cl :fyyz -2.9585 42 Cl :fzzz -3.1052 43 Cl :g500 0.0304 44 Cl :g500 0.0608 45 Cl :g500 -0.1180 46 Cl :g500 0.0304 47 Cl :g500 -0.1180 48 Cl :g500 -0.1386 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0043 0.0404 -0.4469 -0.6580 -0.1224 -0.5763 2 H :px -0.0001 0.0071 -0.1407 1.6069 2.4117 0.4686 2.1841 3 H :px -0.0001 -0.0202 0.0824 -0.9389 -1.6337 -0.1718 -0.3070 4 H :dxz 0.0000 -0.0003 -0.0004 -0.0020 0.0029 0.0001 -0.0152 5 H :dxz -0.0001 -0.0033 -0.0083 0.0069 -0.0153 0.0284 0.1391 6 H :fxxx 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203 7 H :fxyy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203 8 H :fxzz 0.0000 -0.0016 0.0147 -0.1680 -0.2502 -0.0476 -0.2246 9 Cl :px -1.0015 0.0071 -1.2370 -0.1344 -0.0657 3.2875 -0.2515 10 Cl :px -0.0010 -0.9514 -4.7533 -0.4533 -0.1915 10.5480 -0.8596 11 Cl :px 0.0041 -0.0267 5.3660 0.5653 0.3520 -15.8764 1.0703 12 Cl :px 0.0028 0.0254 -8.4845 -0.8478 -0.6580 26.1882 -1.5383 13 Cl :px 0.0006 -0.0350 3.2638 0.5681 0.5884 -4.8409 0.3784 14 Cl :dxz 0.0029 0.0032 -0.0040 0.1184 -0.1186 -0.0161 -0.7349 15 Cl :dxz -0.0082 -0.0020 -0.0068 0.0026 -0.0725 0.0223 1.2962 16 Cl :dxz 0.0001 0.0077 -0.0391 0.5236 -1.0189 -0.0122 0.9296 17 Cl :fxxx -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068 18 Cl :fxyy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068 19 Cl :fxzz -0.0006 -0.0005 0.0151 -0.0060 -0.0065 -0.0666 -0.0145 20 Cl :fxxx -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548 21 Cl :fxyy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548 22 Cl :fxzz -0.0001 -0.0078 1.1477 0.1272 0.1005 -3.6075 0.4753 23 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457 24 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457 25 Cl :g500 0.0008 0.0005 0.0007 0.0031 0.0109 -0.0034 -0.2411 Orbital 8 9 10 11 12 1 H :px 0.0000 0.6860 -2.1397 -0.1146 0.2227 2 H :px -0.0000 -2.6407 8.1481 0.4250 -0.8418 3 H :px 0.0000 1.1626 -1.5917 -0.1665 1.0311 4 H :dxz 0.0000 0.0122 0.0144 0.0088 -0.1413 5 H :dxz 0.0000 -0.0655 -0.1220 -0.0595 1.3763 6 H :fxxx -0.0009 0.2545 -0.8137 -0.0447 0.0846 7 H :fxyy 0.0027 0.2545 -0.8137 -0.0447 0.0846 8 H :fxzz 0.0000 0.2811 -0.8025 -0.0382 0.0765 9 Cl :px -0.0000 0.0433 -0.3021 1.0075 -0.3391 10 Cl :px -0.0000 0.1950 -1.0317 4.6726 -1.0640 11 Cl :px 0.0000 -0.3887 1.5664 -11.4179 0.6344 12 Cl :px 0.0000 0.9742 -2.7346 30.8230 0.6070 13 Cl :px 0.0000 -0.3869 0.6673 -2.7135 0.1293 14 Cl :dxz 0.0000 -0.5688 0.1200 0.0188 0.1135 15 Cl :dxz -0.0000 0.9599 -0.1473 -0.0488 -0.1084 16 Cl :dxz 0.0000 0.9465 -0.1455 -0.0853 0.8469 17 Cl :fxxx 0.0216 -0.0160 0.0019 -0.1836 -0.0253 18 Cl :fxyy -0.0649 -0.0160 0.0019 -0.1836 -0.0253 19 Cl :fxzz -0.0000 0.0382 0.0393 -0.1820 0.0458 20 Cl :fxxx -0.2167 0.0043 0.4555 -4.2093 0.0373 21 Cl :fxyy 0.6501 0.0043 0.4555 -4.2093 0.0373 22 Cl :fxzz -0.0000 -0.6788 0.0699 -4.1558 -0.6684 23 Cl :g500 0.0006 -0.1808 0.0320 0.0079 0.0244 24 Cl :g500 -0.0018 -0.1808 0.0320 0.0079 0.0244 25 Cl :g500 0.0000 -0.1836 0.0149 0.0093 -0.0370 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0043 0.0404 -0.4469 -0.6580 -0.1224 -0.5763 2 H :py -0.0001 0.0071 -0.1407 1.6069 2.4117 0.4686 2.1841 3 H :py -0.0001 -0.0202 0.0824 -0.9389 -1.6337 -0.1718 -0.3070 4 H :dyz 0.0000 -0.0003 -0.0004 -0.0020 0.0029 0.0001 -0.0152 5 H :dyz -0.0001 -0.0033 -0.0083 0.0069 -0.0153 0.0284 0.1391 6 H :fxxy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203 7 H :fyyy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203 8 H :fyzz 0.0000 -0.0016 0.0147 -0.1680 -0.2502 -0.0476 -0.2246 9 Cl :py -1.0015 0.0071 -1.2370 -0.1344 -0.0657 3.2875 -0.2515 10 Cl :py -0.0010 -0.9514 -4.7533 -0.4533 -0.1915 10.5480 -0.8596 11 Cl :py 0.0041 -0.0267 5.3660 0.5653 0.3520 -15.8764 1.0703 12 Cl :py 0.0028 0.0254 -8.4845 -0.8478 -0.6580 26.1882 -1.5383 13 Cl :py 0.0006 -0.0350 3.2638 0.5681 0.5884 -4.8409 0.3784 14 Cl :dyz 0.0029 0.0032 -0.0040 0.1184 -0.1186 -0.0161 -0.7349 15 Cl :dyz -0.0082 -0.0020 -0.0068 0.0026 -0.0725 0.0223 1.2962 16 Cl :dyz 0.0001 0.0077 -0.0391 0.5236 -1.0189 -0.0122 0.9296 17 Cl :fxxy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068 18 Cl :fyyy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068 19 Cl :fyzz -0.0006 -0.0005 0.0151 -0.0060 -0.0065 -0.0666 -0.0145 20 Cl :fxxy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548 21 Cl :fyyy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548 22 Cl :fyzz -0.0001 -0.0078 1.1477 0.1272 0.1005 -3.6075 0.4753 23 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457 24 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457 25 Cl :g500 0.0008 0.0005 0.0007 0.0031 0.0109 -0.0034 -0.2411 Orbital 8 9 10 11 12 1 H :py 0.0000 0.6860 -2.1397 -0.1146 0.2227 2 H :py -0.0000 -2.6407 8.1481 0.4250 -0.8418 3 H :py 0.0000 1.1626 -1.5917 -0.1665 1.0311 4 H :dyz 0.0000 0.0122 0.0144 0.0088 -0.1413 5 H :dyz 0.0000 -0.0655 -0.1220 -0.0595 1.3763 6 H :fxxy 0.0027 0.2545 -0.8137 -0.0447 0.0846 7 H :fyyy -0.0009 0.2545 -0.8137 -0.0447 0.0846 8 H :fyzz 0.0000 0.2811 -0.8025 -0.0382 0.0765 9 Cl :py -0.0000 0.0433 -0.3021 1.0075 -0.3391 10 Cl :py -0.0000 0.1950 -1.0317 4.6726 -1.0640 11 Cl :py 0.0000 -0.3887 1.5664 -11.4179 0.6344 12 Cl :py 0.0000 0.9742 -2.7346 30.8230 0.6070 13 Cl :py 0.0000 -0.3869 0.6673 -2.7135 0.1293 14 Cl :dyz -0.0000 -0.5688 0.1200 0.0188 0.1135 15 Cl :dyz 0.0000 0.9599 -0.1473 -0.0488 -0.1084 16 Cl :dyz -0.0000 0.9465 -0.1455 -0.0853 0.8469 17 Cl :fxxy -0.0649 -0.0160 0.0019 -0.1836 -0.0253 18 Cl :fyyy 0.0216 -0.0160 0.0019 -0.1836 -0.0253 19 Cl :fyzz -0.0000 0.0382 0.0393 -0.1820 0.0458 20 Cl :fxxy 0.6501 0.0043 0.4555 -4.2093 0.0373 21 Cl :fyyy -0.2167 0.0043 0.4555 -4.2093 0.0373 22 Cl :fyzz -0.0000 -0.6788 0.0699 -4.1558 -0.6684 23 Cl :g500 -0.0018 -0.1808 0.0320 0.0079 0.0244 24 Cl :g500 0.0006 -0.1808 0.0320 0.0079 0.0244 25 Cl :g500 -0.0000 -0.1836 0.0149 0.0093 -0.0370 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0021 -0.0134 0.0364 -0.1372 0.0139 0.0000 -0.0010 2 H :dxy 0.0135 0.0850 -0.2483 1.0692 -0.1917 -0.0000 0.0694 3 H :fxyz -0.0014 -0.0066 -0.0004 -0.0090 0.1428 -0.0000 -0.0135 4 Cl :dxy 0.1366 -0.9048 -0.1899 0.0665 -0.1135 0.0000 -0.3647 5 Cl :dxy 0.1062 1.5760 0.3472 -0.1285 -0.6368 -0.0000 -2.3902 6 Cl :dxy 0.9728 0.9833 0.2600 -0.2328 -0.1306 0.0000 -0.6059 7 Cl :fxyz 0.0004 0.0216 -0.0947 -0.0197 -0.1492 0.0000 0.0846 8 Cl :fxyz -0.0086 -0.1797 0.9571 0.4723 0.0515 -0.0000 -0.0289 9 Cl :g500 -0.0168 -0.2923 -0.0636 0.0183 0.0077 -0.2887 0.4435 10 Cl :g500 -0.0168 -0.2923 -0.0636 0.0183 0.0077 0.2887 0.4435 11 Cl :g500 -0.0143 -0.2936 -0.0695 0.0707 0.7200 0.0000 0.2426 Orbital 8 9 10 1 H :dxy 0.0021 0.0535 -1.2354 2 H :dxy -0.1432 0.0791 0.6540 3 H :fxyz 0.0342 1.0076 0.0738 4 Cl :dxy 0.0177 0.0971 -0.0409 5 Cl :dxy 0.0738 -0.2014 0.1385 6 Cl :dxy 0.0470 -0.0351 -0.0817 7 Cl :fxyz 1.2591 -0.0857 -0.0538 8 Cl :fxyz -0.7255 0.1964 0.1228 9 Cl :g500 -0.0295 0.0452 -0.0020 10 Cl :g500 -0.0295 0.0452 -0.0020 11 Cl :g500 0.0713 -0.1694 -0.0608 Total CPU time used in SIRIUS : 1.56 seconds Total wall time used in SIRIUS : 0.42 seconds Date and time (Linux) : Wed Jan 22 19:24:22 2020 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.4297324051059377 Iter. 1: Coupled cluster CC2 energy : -460.4296893002157844 Iter. 2: Coupled cluster CC2 energy : -460.4312490853841382 Iter. 3: Coupled cluster CC2 energy : -460.4314119081525405 Iter. 4: Coupled cluster CC2 energy : -460.4313671818308080 Iter. 5: Coupled cluster CC2 energy : -460.4313678470351761 Iter. 6: Coupled cluster CC2 energy : -460.4313698440545863 Iter. 7: Coupled cluster CC2 energy : -460.4313694469418010 Iter. 8: Coupled cluster CC2 energy : -460.4313693611381950 Iter. 9: Coupled cluster CC2 energy : -460.4313693886606984 Iter. 10: Coupled cluster CC2 energy : -460.4313693902391833 CC2 energy converged to within 0.10D-07 is -460.431369390239 Final 2-norm of the CC vector function: 2.48546590D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0712368986 Total MP2 energy: -460.4297324051 Total CC2 energy: -460.4313693902 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3734818985 10.1629594360 2 0.5005295930 13.6201030626 3 0.5327177289 14.4959867964 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.057887491723591 @@ 1 2 -459.930839797273791 @@ 1 3 -459.898651661343820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8918 % Double Excitation Contribution : 3.1082 % ||T1||/||T2|| : 5.5833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.937772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.054546 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.037691 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.041540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.196867 Printed all double excitations greater than 0.035260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9528 % Double Excitation Contribution : 3.0472 % ||T1||/||T2|| : 5.6407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.676407 | | 3 3 | 1 2 | 285 | | 0.676407 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.041816 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.041816 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.046991 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.046991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3381 % Double Excitation Contribution : 3.6619 % ||T1||/||T2|| : 5.1292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | 0.681132 | | 1 1 | 3 5 | 175 | | 0.329941 | | 2 2 | 1 2 | 239 | | 0.360580 | | 2 2 | 2 2 | 240 | | -0.210520 | | 3 3 | 1 2 | 285 | | 0.360580 | | 3 3 | 2 2 | 286 | | -0.210520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.038363 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.044703 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044703 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.040333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196304 Printed all double excitations greater than 0.038272 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2324861126 6.3262689328 2 0.4672050729 12.7132967433 3 0.4867299266 13.2445950379 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.198883277661196 @@ 1 2 -459.964164317347525 @@ 1 3 -459.944639463687224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4646 % Double Excitation Contribution (+/-): 0.1462 % / 0.3891 % ||T1||/||T2|| : 13.6301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.921511 | | 1 1 | 2 5 | 174 | | 0.302685 | | 1 1 | 4 5 | 176 | | 0.203758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014907 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.016335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1396 % Double Excitation Contribution (+/-): 0.3306 % / 0.5297 % ||T1||/||T2|| : 10.7346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.658548 | | 2 2 | 2 2 | 240 | | -0.210009 | | 3 3 | 1 2 | 285 | | 0.658548 | | 3 3 | 2 2 | 286 | | -0.210009 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.021127 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.021127 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9863 % Double Excitation Contribution (+/-): 0.2859 % / 0.7278 % ||T1||/||T2|| : 9.8818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.667681 | | 2 2 | 2 2 | 240 | | -0.205654 | | 3 3 | 1 2 | 285 | | -0.667681 | | 3 3 | 2 2 | 286 | | 0.205654 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020417 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020417 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.034985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020136 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2060471017 5.6068268502 2 0.4255227111 11.5790619831 3 0.4666255793 12.6975279212 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.225322288520829 @@ 2 2 -460.005846679093111 @@ 2 3 -459.964743810913262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5876 % Double Excitation Contribution : 4.4124 % ||T1||/||T2|| : 4.6544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.942030 | | 1 2 | 2 2 | 160 | | 0.199980 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.105741 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.049901 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.045827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.195538 Printed all double excitations greater than 0.042011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7454 % Double Excitation Contribution : 4.2546 % ||T1||/||T2|| : 4.7438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.914442 | | 1 2 | 3 2 | 161 | | 0.259224 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.051773 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.083884 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.074853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1428 % Double Excitation Contribution : 3.8572 % ||T1||/||T2|| : 4.9926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.235357 | | 1 2 | 3 2 | 161 | | 0.941064 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.040488 | | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.047755 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.071878 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.041630 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.055064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196105 Printed all double excitations greater than 0.039279 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1863005792 5.0694966402 2 0.4090591157 11.1310647623 3 0.4578079056 12.4575868129 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.245068810999612 @@ 2 2 -460.022310274526319 @@ 2 3 -459.973561484666106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8835 % Double Excitation Contribution (+/-): 0.2265 % / 0.8900 % ||T1||/||T2|| : 9.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.947733 | | 1 2 | 2 2 | 160 | | 0.229236 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.043937 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.023070 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7812 % Double Excitation Contribution (+/-): 0.3637 % / 0.8550 % ||T1||/||T2|| : 9.0028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.893454 | | 1 2 | 3 2 | 161 | | 0.335551 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024514 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.034860 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.038467 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6979 % Double Excitation Contribution (+/-): 0.3944 % / 0.9076 % ||T1||/||T2|| : 8.7063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.299805 | | 1 2 | 3 2 | 161 | | 0.927550 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.023997 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.030730 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.027826 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.026891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022822 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2060471017 5.6068268502 2 0.4255227111 11.5790619831 3 0.4666255793 12.6975279212 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.225322288520829 @@ 3 2 -460.005846679093111 @@ 3 3 -459.964743810913262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5876 % Double Excitation Contribution : 4.4124 % ||T1||/||T2|| : 4.6544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.942030 | | 1 3 | 2 2 | 182 | | 0.199980 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.045827 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.105741 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.049901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.195538 Printed all double excitations greater than 0.042011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7454 % Double Excitation Contribution : 4.2546 % ||T1||/||T2|| : 4.7438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.914442 | | 1 3 | 3 2 | 183 | | 0.259224 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.051773 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.074853 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.083884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1428 % Double Excitation Contribution : 3.8572 % ||T1||/||T2|| : 4.9926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.235357 | | 1 3 | 3 2 | 183 | | 0.941064 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.047755 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.040488 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.041630 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.055064 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.071878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196105 Printed all double excitations greater than 0.039279 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1863005792 5.0694966402 2 0.4090591157 11.1310647623 3 0.4578079056 12.4575868129 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.245068810999669 @@ 3 2 -460.022310274526319 @@ 3 3 -459.973561484666163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8835 % Double Excitation Contribution (+/-): 0.2265 % / 0.8900 % ||T1||/||T2|| : 9.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.947733 | | 1 3 | 2 2 | 182 | | 0.229236 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025115 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.043937 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.023070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7812 % Double Excitation Contribution (+/-): 0.3637 % / 0.8550 % ||T1||/||T2|| : 9.0028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.893454 | | 1 3 | 3 2 | 183 | | 0.335551 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024514 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024173 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.034860 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.038467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6979 % Double Excitation Contribution (+/-): 0.3944 % / 0.9076 % ||T1||/||T2|| : 8.7063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.299805 | | 1 3 | 3 2 | 183 | | 0.927550 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.023997 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.027826 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.026891 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.030730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022822 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5005294322 13.6200986866 2 0.5028534372 13.6833380813 3 0.5489745910 14.9383585179 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.930839958088995 @@ 4 2 -459.928515953024487 @@ 4 3 -459.882394799215092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4596 % Double Excitation Contribution : 3.5404 % ||T1||/||T2|| : 5.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.674688 | | 3 2 | 1 2 | 79 | | 0.674679 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.041703 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050164 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043578 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.041705 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043578 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196428 Printed all double excitations greater than 0.037632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5998 % Double Excitation Contribution : 3.4002 % ||T1||/||T2|| : 5.3301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.667266 | | 3 2 | 1 2 | 79 | | 0.667269 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.041731 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.040977 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.040977 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.041731 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.040977 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.040977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.196570 Printed all double excitations greater than 0.036879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8131 % Double Excitation Contribution : 3.1869 % ||T1||/||T2|| : 5.5116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.661140 | | 3 2 | 2 2 | 80 | | -0.661160 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.035794 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.035792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.196787 Printed all double excitations greater than 0.035704 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4867289938 13.2445696576 2 0.5042978150 13.7226416014 3 0.5276012831 14.3567612254 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.944640396397574 @@ 4 2 -459.927071575194816 @@ 4 3 -459.903768107091707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9863 % Double Excitation Contribution (+/-): 0.2859 % / 0.7279 % ||T1||/||T2|| : 9.8817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.667677 | | 2 3 | 2 2 | 126 | | -0.205665 | | 3 2 | 1 2 | 79 | | 0.667680 | | 3 2 | 2 2 | 80 | | -0.205673 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.020410 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.020411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8456 % Double Excitation Contribution (+/-): 0.3032 % / 0.8512 % ||T1||/||T2|| : 9.2534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.677787 | | 3 2 | 1 2 | 79 | | -0.677786 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024183 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1102 % Double Excitation Contribution (+/-): 0.2443 % / 0.6454 % ||T1||/||T2|| : 10.5542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.202951 | | 2 3 | 2 2 | 126 | | 0.656276 | | 3 2 | 1 2 | 79 | | 0.202967 | | 3 2 | 2 2 | 80 | | 0.656302 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004269 | | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004049 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004269 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004905 | | 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.003802 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.003978 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004048 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004904 | | 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.003802 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.003978 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.003922 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008799 | | 1 2 3 1 | 27 2 1 4 | 164 71 | (-) 15774 | 0.003778 | | 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.005138 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005956 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.013002 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005661 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.005585 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004378 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006351 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005162 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.003922 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005955 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.013002 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005661 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006351 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.005585 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005161 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008798 | | 3 1 1 2 | 2 28 4 2 | 71 186 | (-) 41326 | -0.003778 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004378 | | 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.005137 | | 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | -0.004176 | | 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.004643 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004428 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.008748 | | 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | 0.004176 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.003900 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.007878 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.008748 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005332 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.003899 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004135 | | 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.003939 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004428 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.004829 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004135 | | 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.003939 | | 1 1 3 2 | 27 35 1 2 | 164 193 | (+) 42980 | 0.003828 | | 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.004643 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.003858 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004549 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.017437 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.016442 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007678 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008064 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004206 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007542 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008170 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004148 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004523 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.003852 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006822 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.011430 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | -0.004068 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005447 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004031 | | 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003965 | | 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | -0.003981 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006542 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014878 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007003 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004094 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.004269 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.003937 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005803 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007775 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005682 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005120 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006283 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007171 | | 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | 0.004164 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010827 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004345 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006437 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005562 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.003858 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004549 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005801 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006539 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.017439 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.016445 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007676 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008063 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004205 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007541 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008168 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004147 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004523 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.003852 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007003 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004094 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006818 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.011425 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | -0.004066 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005445 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004030 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007774 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010825 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.004270 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.003938 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005680 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005119 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006282 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007170 | | 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | 0.004164 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006436 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005562 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014876 | | 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003964 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004344 | | 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | -0.003980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.003773 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4313693902391833 Iter. 1: Coupled cluster CCSD energy : -460.4402963835039486 Iter. 2: Coupled cluster CCSD energy : -460.4461543378635611 Iter. 3: Coupled cluster CCSD energy : -460.4460997924166463 Iter. 4: Coupled cluster CCSD energy : -460.4460797269175600 Iter. 5: Coupled cluster CCSD energy : -460.4460995340202771 Iter. 6: Coupled cluster CCSD energy : -460.4461016168039009 Iter. 7: Coupled cluster CCSD energy : -460.4461008149448844 Iter. 8: Coupled cluster CCSD energy : -460.4461012492909049 Iter. 9: Coupled cluster CCSD energy : -460.4461012067268371 Iter. 10: Coupled cluster CCSD energy : -460.4461011739292644 Iter. 11: Coupled cluster CCSD energy : -460.4461011752525224 CCSD energy converged to within 0.10D-07 is -460.446101175253 Final 2-norm of the CC vector function: 4.56680588D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0712368986 Total RSTAR energy: -460.4313693902 Total CCSD energy: -460.4461011753 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3713866488 10.1059447917 2 0.4977111363 13.5434089562 3 0.5308178694 14.4442889893 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.074714526424714 @@ 1 2 -459.948390038923776 @@ 1 3 -459.915283305868229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0635 % Double Excitation Contribution : 4.9365 % ||T1||/||T2|| : 4.3883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.922779 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.091183 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048334 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.047393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.195001 Printed all double excitations greater than 0.044436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9378 % Double Excitation Contribution : 4.0622 % ||T1||/||T2|| : 4.8597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.671753 | | 3 3 | 1 2 | 285 | | 0.671753 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.045614 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.045614 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.050400 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.050400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.195896 Printed all double excitations greater than 0.040310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7753 % Double Excitation Contribution : 5.2247 % ||T1||/||T2|| : 4.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | 0.707915 | | 1 1 | 3 5 | 175 | | 0.339681 | | 2 2 | 1 2 | 239 | | 0.314999 | | 2 2 | 2 2 | 240 | | -0.212114 | | 3 3 | 1 2 | 285 | | 0.314999 | | 3 3 | 2 2 | 286 | | -0.212114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.059271 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.194705 Printed all double excitations greater than 0.045715 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2310589303 6.2874333273 2 0.4652312147 12.6595853293 3 0.4844532040 13.1826422650 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.215042244961239 @@ 1 2 -459.980869960566224 @@ 1 3 -459.961647971283298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2883 % Double Excitation Contribution (+/-): 0.1502 % / 0.5614 % ||T1||/||T2|| : 11.8116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.919753 | | 1 1 | 2 5 | 174 | | 0.304949 | | 1 1 | 4 5 | 176 | | 0.204968 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016976 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.019912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9602 % Double Excitation Contribution (+/-): 0.3248 % / 0.7150 % ||T1||/||T2|| : 9.7555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.652221 | | 2 2 | 2 2 | 240 | | -0.226627 | | 3 3 | 1 2 | 285 | | 0.652221 | | 3 3 | 2 2 | 286 | | -0.226627 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.024603 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.024603 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7944 % Double Excitation Contribution (+/-): 0.2417 % / 0.9639 % ||T1||/||T2|| : 9.0525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.664628 | | 2 2 | 2 2 | 240 | | -0.212127 | | 3 3 | 1 2 | 285 | | -0.664628 | | 3 3 | 2 2 | 286 | | 0.212127 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.023729 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.023729 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021960 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2001825084 5.4472431470 2 0.4245619488 11.5529183093 3 0.4666656589 12.6986185423 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.245918666896614 @@ 2 2 -460.021539226468064 @@ 2 3 -459.979435516339947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3751 % Double Excitation Contribution : 7.6249 % ||T1||/||T2|| : 3.4807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.921563 | | 1 2 | 2 2 | 160 | | 0.211996 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.160996 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.073378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192224 Printed all double excitations greater than 0.055226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6849 % Double Excitation Contribution : 5.3151 % ||T1||/||T2|| : 4.2207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.888884 | | 1 2 | 3 2 | 161 | | 0.307401 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.093113 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.073578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4392 % Double Excitation Contribution : 4.5608 % ||T1||/||T2|| : 4.5745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.275044 | | 1 2 | 3 2 | 161 | | 0.922311 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.045143 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073300 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.046422 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042712 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1827182222 4.9720157470 2 0.4078564082 11.0983374254 3 0.4582917184 12.4707520300 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.263382953030828 @@ 2 2 -460.038244767074673 @@ 2 3 -459.987809456839216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2613 % Double Excitation Contribution (+/-): 0.1731 % / 1.5656 % ||T1||/||T2|| : 7.5177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.941094 | | 1 2 | 2 2 | 160 | | 0.240408 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.069186 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.035474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5952 % Double Excitation Contribution (+/-): 0.2928 % / 1.1120 % ||T1||/||T2|| : 8.3775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.872876 | | 1 2 | 3 2 | 161 | | 0.376134 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.028389 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.046424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6150 % Double Excitation Contribution (+/-): 0.2996 % / 1.0854 % ||T1||/||T2|| : 8.4381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.332721 | | 1 2 | 3 2 | 161 | | 0.910145 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.024697 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031540 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.024545 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023537 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2001825084 5.4472431470 2 0.4245619488 11.5529183093 3 0.4666656589 12.6986185423 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.245918666896102 @@ 3 2 -460.021539226467894 @@ 3 3 -459.979435516339777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3751 % Double Excitation Contribution : 7.6249 % ||T1||/||T2|| : 3.4807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.921563 | | 1 3 | 2 2 | 182 | | 0.211996 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.160996 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.073378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192224 Printed all double excitations greater than 0.055226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6849 % Double Excitation Contribution : 5.3151 % ||T1||/||T2|| : 4.2207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.888884 | | 1 3 | 3 2 | 183 | | 0.307401 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.073578 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.093113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4392 % Double Excitation Contribution : 4.5608 % ||T1||/||T2|| : 4.5745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.275044 | | 1 3 | 3 2 | 183 | | 0.922311 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.045143 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.046422 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051649 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042712 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1827182222 4.9720157470 2 0.4078564082 11.0983374254 3 0.4582917184 12.4707520300 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.263382953030543 @@ 3 2 -460.038244767074502 @@ 3 3 -459.987809456839102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2613 % Double Excitation Contribution (+/-): 0.1731 % / 1.5656 % ||T1||/||T2|| : 7.5177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.941094 | | 1 3 | 2 2 | 182 | | 0.240408 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.069186 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.035474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5952 % Double Excitation Contribution (+/-): 0.2928 % / 1.1120 % ||T1||/||T2|| : 8.3775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.872876 | | 1 3 | 3 2 | 183 | | 0.376134 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.028389 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.046424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6150 % Double Excitation Contribution (+/-): 0.2996 % / 1.0854 % ||T1||/||T2|| : 8.4381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.332721 | | 1 3 | 3 2 | 183 | | 0.910145 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.024697 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.024545 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025928 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023537 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4977109365 13.5434035192 2 0.4997952633 13.6001209361 3 0.5443635910 14.8128868242 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.948390238732088 @@ 4 2 -459.946305911948741 @@ 4 3 -459.901737584269483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3817 % Double Excitation Contribution : 4.6183 % ||T1||/||T2|| : 4.5445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.669803 | | 3 2 | 1 2 | 79 | | 0.669803 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.045482 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.055464 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045043 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.045482 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045043 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.055464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.195327 Printed all double excitations greater than 0.042981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5414 % Double Excitation Contribution : 4.4586 % ||T1||/||T2|| : 4.6291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.661623 | | 3 2 | 1 2 | 79 | | 0.661623 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.046037 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.046037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5616 % Double Excitation Contribution : 4.4384 % ||T1||/||T2|| : 4.6401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.653105 | | 3 2 | 2 2 | 80 | | -0.653101 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008640 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008640 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009795 | | 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.010033 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010003 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009796 | | 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.010033 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010003 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.012774 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010501 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032794 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.015376 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.015449 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032794 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015449 | | 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | 0.009225 | | 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | -0.009225 | | 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | -0.016580 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.016580 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.013809 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032794 | | 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | 0.009225 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015449 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.016580 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.012774 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.013809 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010501 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032794 | | 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | 0.009225 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.015376 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.015449 | | 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | -0.016580 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.028276 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.009269 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.010884 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.008931 | | 1 1 3 2 | 33 12 1 1 | 170 127 | 28268 | -0.009057 | | 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.010283 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.028276 | | 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.010283 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.028276 | | 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.010283 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.009269 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.009269 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.010884 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.010884 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.028276 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.009269 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.010884 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.008931 | | 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | -0.009057 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.008931 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.008931 | | 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.010283 | | 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | -0.009058 | | 1 1 3 2 | 33 34 2 2 | 213 192 | 42806 | 0.009058 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010477 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010460 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.034360 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.016516 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.008503 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018171 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.008451 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011099 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.010477 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.025986 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011999 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.009800 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.008973 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010136 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.015611 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.008765 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020978 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011311 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014815 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.036444 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017825 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.015611 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009115 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.009940 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.008450 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020978 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011311 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010477 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014815 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010468 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.016516 | | 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.010842 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020978 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.010385 | | 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | 0.008466 | | 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011311 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.021192 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012899 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.015611 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.015611 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010460 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014815 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010468 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014815 | | 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011311 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.034360 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.016517 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.008503 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.018172 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.008451 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011099 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.010477 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017825 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.015611 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009115 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.025986 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011999 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.009800 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.015611 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.015611 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.008765 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.021192 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.009940 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.008450 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.016516 | | 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.010842 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020978 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.010385 | | 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | -0.008467 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012899 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.015611 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.036444 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.008973 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.195511 Printed all double excitations greater than 0.008427 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4844540740 13.1826659389 2 0.5009568612 13.6317296237 3 0.5241642001 14.2632334393 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.961647101281869 @@ 4 2 -459.945144314017966 @@ 4 3 -459.921936975105211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7945 % Double Excitation Contribution (+/-): 0.2416 % / 0.9640 % ||T1||/||T2|| : 9.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.664630 | | 2 3 | 2 2 | 126 | | -0.212118 | | 3 2 | 1 2 | 79 | | 0.664629 | | 3 2 | 2 2 | 80 | | -0.212119 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.023733 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.023733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6118 % Double Excitation Contribution (+/-): 0.2502 % / 1.1380 % ||T1||/||T2|| : 8.4283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.676612 | | 3 2 | 1 2 | 79 | | -0.676612 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026703 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8642 % Double Excitation Contribution (+/-): 0.1930 % / 0.9428 % ||T1||/||T2|| : 9.3295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.209029 | | 2 3 | 2 2 | 126 | | 0.652182 | | 3 2 | 1 2 | 79 | | 0.209030 | | 3 2 | 2 2 | 80 | | 0.652191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005208 | | 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004885 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004997 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005207 | | 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004885 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004997 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004440 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004450 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005185 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009359 | | 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006428 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005659 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016399 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007825 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004876 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.011925 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.004392 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005045 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007868 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.009966 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004450 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005659 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016398 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004876 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007825 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007868 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004440 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005185 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.011925 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.009966 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004392 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009359 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005045 | | 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006428 | | 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.005119 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004447 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.015845 | | 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005526 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004944 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.006079 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004955 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.015845 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.006157 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004944 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.006079 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004508 | | 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.004815 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004447 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.004536 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004508 | | 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005526 | | 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.004815 | | 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.005119 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004431 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005587 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.014523 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.016553 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.006164 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008001 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006549 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008936 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005532 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.005172 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004919 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012190 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005655 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004525 | | 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | -0.004359 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007471 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017030 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007854 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005557 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005134 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004298 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006425 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005687 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008303 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005612 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006177 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010841 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005205 | | 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | 0.004376 | | 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005611 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010748 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006523 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.007946 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004431 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005587 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006425 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007471 | | 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005611 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.014523 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.016553 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.006164 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008001 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006549 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008936 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005532 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.005172 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007854 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005557 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004919 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012190 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005655 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004525 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005687 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010748 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005134 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004298 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008303 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005612 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006177 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010841 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005205 | | 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | 0.004376 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006523 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.007946 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017030 | | 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | -0.004359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.004263 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4461011752525224 Iter. 1: Coupled cluster CC3 energy : -460.4579967027485736 Iter. 2: Coupled cluster CC3 energy : -460.4583818689857253 Iter. 3: Coupled cluster CC3 energy : -460.4586772471392351 Iter. 4: Coupled cluster CC3 energy : -460.4587010200630175 Iter. 5: Coupled cluster CC3 energy : -460.4586920730652650 Iter. 6: Coupled cluster CC3 energy : -460.4586925957625567 Iter. 7: Coupled cluster CC3 energy : -460.4586931752672285 Iter. 8: Coupled cluster CC3 energy : -460.4586929781503386 Iter. 9: Coupled cluster CC3 energy : -460.4586929646876001 Iter. 10: Coupled cluster CC3 energy : -460.4586929501716668 Iter. 11: Coupled cluster CC3 energy : -460.4586929491281353 CC3 energy converged to within 0.10D-07 is -460.458692949128 Final 2-norm of the CC vector function: 1.27376345D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0712368986 Total RSTAR energy: -460.4461011753 Total CC3 energy: -460.4586929491 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.530818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3671749072 9.9913374730 2 0.4952947787 13.4776565207 3 0.5276093704 14.3569812911 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.091518041892755 @@ 1 2 -459.963398170418657 @@ 1 3 -459.931083578714833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9039 % Double Excitation Contribution : 6.0961 % ||T1||/||T2|| : 3.9248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.920086 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.109677 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.053342 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.193808 Printed all double excitations greater than 0.049381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7977 % Double Excitation Contribution : 5.2023 % ||T1||/||T2|| : 4.2687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.667646 | | 3 3 | 1 2 | 285 | | 0.667646 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.058269 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.058269 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057473 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.194728 Printed all double excitations greater than 0.045617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0010 % Double Excitation Contribution : 6.9990 % ||T1||/||T2|| : 3.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | 0.709452 | | 1 1 | 3 5 | 175 | | 0.336090 | | 2 2 | 1 2 | 239 | | 0.302219 | | 2 2 | 2 2 | 240 | | -0.208667 | | 3 3 | 1 2 | 285 | | 0.302219 | | 3 3 | 2 2 | 286 | | -0.208667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.076146 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.066269 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.057862 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.057862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.192874 Printed all double excitations greater than 0.052911 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= 0.527609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367182 9.991529 2 0.495294 13.477646 3 0.527616 14.357166 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.931076787064512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9039 % Double Excitation Contribution : 6.0961 % ||T1||/||T2|| : 3.9248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.920085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.109678 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.053343 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.193808 Printed all double excitations greater than 0.049381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7977 % Double Excitation Contribution : 5.2023 % ||T1||/||T2|| : 4.2687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.667646 | | 3 3 | 1 2 | 285 | | 0.667646 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.058269 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.058269 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057473 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.194728 Printed all double excitations greater than 0.045617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0030 % Double Excitation Contribution : 6.9970 % ||T1||/||T2|| : 3.6458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | 0.709458 | | 1 1 | 3 5 | 175 | | 0.336076 | | 2 2 | 1 2 | 239 | | 0.302239 | | 2 2 | 2 2 | 240 | | -0.208672 | | 3 3 | 1 2 | 285 | | 0.302239 | | 3 3 | 2 2 | 286 | | -0.208672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.076141 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.066255 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.057843 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.057843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.192876 Printed all double excitations greater than 0.052904 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= 0.495294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367277 9.994115 2 0.495336 13.478768 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.963357325410414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9202 % Double Excitation Contribution : 6.0798 % ||T1||/||T2|| : 3.9304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.920121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.109438 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.053236 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.193825 Printed all double excitations greater than 0.049315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8191 % Double Excitation Contribution : 5.1809 % ||T1||/||T2|| : 4.2781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.667756 | | 3 3 | 1 2 | 285 | | 0.667756 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.058003 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.058003 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057355 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.194750 Printed all double excitations greater than 0.045523 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367628 10.003665 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367627 10.003646 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.091065715948787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9770 % Double Excitation Contribution : 6.0230 % ||T1||/||T2|| : 3.9501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.920272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.108578 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.052807 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.193883 Printed all double excitations greater than 0.049084 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.484453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2321198385 6.3163021074 2 0.4641179718 12.6292924506 3 0.4827188099 13.1354470004 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.226573110658137 @@ 1 2 -459.994574977282753 @@ 1 3 -459.975974139272410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1598 % Double Excitation Contribution (+/-): 0.1797 % / 0.6605 % ||T1||/||T2|| : 10.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.919864 | | 1 1 | 2 5 | 174 | | 0.303773 | | 1 1 | 4 5 | 176 | | 0.204036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019349 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6624 % Double Excitation Contribution (+/-): 0.4336 % / 0.9040 % ||T1||/||T2|| : 8.5884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.651670 | | 2 2 | 2 2 | 240 | | -0.225817 | | 3 3 | 1 2 | 285 | | 0.651670 | | 3 3 | 2 2 | 286 | | -0.225817 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.030594 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.030594 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4373 % Double Excitation Contribution (+/-): 0.3198 % / 1.2430 % ||T1||/||T2|| : 7.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.664662 | | 2 2 | 2 2 | 240 | | -0.208218 | | 3 3 | 1 2 | 285 | | -0.664662 | | 3 3 | 2 2 | 286 | | 0.208218 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.029872 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.029872 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025002 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= 0.482719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232120 6.316299 2 0.464116 12.629235 3 0.482716 13.135383 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 -459.975976480442682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1598 % Double Excitation Contribution (+/-): 0.1797 % / 0.6605 % ||T1||/||T2|| : 10.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.919864 | | 1 1 | 2 5 | 174 | | 0.303773 | | 1 1 | 4 5 | 176 | | 0.204036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019349 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6624 % Double Excitation Contribution (+/-): 0.4336 % / 0.9040 % ||T1||/||T2|| : 8.5884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.651670 | | 2 2 | 2 2 | 240 | | -0.225817 | | 3 3 | 1 2 | 285 | | 0.651670 | | 3 3 | 2 2 | 286 | | -0.225817 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.030594 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.030594 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4373 % Double Excitation Contribution (+/-): 0.3198 % / 1.2430 % ||T1||/||T2|| : 7.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.664662 | | 2 2 | 2 2 | 240 | | -0.208218 | | 3 3 | 1 2 | 285 | | -0.664662 | | 3 3 | 2 2 | 286 | | 0.208218 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.029872 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.029872 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025002 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= 0.464116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232118 6.316264 2 0.464128 12.629562 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.994565080138614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1598 % Double Excitation Contribution (+/-): 0.1797 % / 0.6605 % ||T1||/||T2|| : 10.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.919863 | | 1 1 | 2 5 | 174 | | 0.303774 | | 1 1 | 4 5 | 176 | | 0.204036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019349 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6648 % Double Excitation Contribution (+/-): 0.4325 % / 0.9026 % ||T1||/||T2|| : 8.5963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.651675 | | 2 2 | 2 2 | 240 | | -0.225831 | | 3 3 | 1 2 | 285 | | 0.651675 | | 3 3 | 2 2 | 286 | | -0.225831 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.030553 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.030553 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023110 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232311 6.321508 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232311 6.321508 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 -460.226381799963690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1709 % Double Excitation Contribution (+/-): 0.1769 % / 0.6522 % ||T1||/||T2|| : 10.9370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.919884 | | 1 1 | 2 5 | 174 | | 0.303830 | | 1 1 | 4 5 | 176 | | 0.204051 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019112 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018211 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.466666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1936767869 5.2702134610 2 0.4210524588 11.4574202280 3 0.4635898238 12.6149208116 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.265016162225550 @@ 2 2 -460.037640490363685 @@ 2 3 -459.995103125315950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9816 % Double Excitation Contribution : 10.0184 % ||T1||/||T2|| : 2.9969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.908083 | | 1 2 | 2 2 | 160 | | 0.215010 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.197317 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.085867 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.063669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.189717 Printed all double excitations greater than 0.063304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9944 % Double Excitation Contribution : 7.0056 % ||T1||/||T2|| : 3.6434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.202813 | | 1 2 | 2 2 | 160 | | 0.882905 | | 1 2 | 3 2 | 161 | | 0.294385 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055127 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.120413 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.053080 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.087325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192867 Printed all double excitations greater than 0.052936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0304 % Double Excitation Contribution : 5.9696 % ||T1||/||T2|| : 3.9688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.264051 | | 1 2 | 3 2 | 161 | | 0.919501 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.054805 | | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.057791 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.085145 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.059599 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.193939 Printed all double excitations greater than 0.048866 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= 0.463590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193685 5.270449 2 0.421052 11.457405 3 0.463589 12.614907 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.995103623715465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9817 % Double Excitation Contribution : 10.0183 % ||T1||/||T2|| : 2.9969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.908087 | | 1 2 | 2 2 | 160 | | 0.214994 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.197317 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.085866 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.063670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.189717 Printed all double excitations greater than 0.063303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9943 % Double Excitation Contribution : 7.0057 % ||T1||/||T2|| : 3.6434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.202795 | | 1 2 | 2 2 | 160 | | 0.882917 | | 1 2 | 3 2 | 161 | | 0.294360 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055128 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.120416 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.053081 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.087326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192867 Printed all double excitations greater than 0.052936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0305 % Double Excitation Contribution : 5.9695 % ||T1||/||T2|| : 3.9688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.264005 | | 1 2 | 3 2 | 161 | | 0.919517 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.054805 | | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.057791 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.085147 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.059593 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.193939 Printed all double excitations greater than 0.048865 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= 0.421052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193828 5.274316 2 0.421107 11.458893 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.037586362505238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0314 % Double Excitation Contribution : 9.9686 % ||T1||/||T2|| : 3.0052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.908385 | | 1 2 | 2 2 | 160 | | 0.214887 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.196573 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.085644 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.063529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.189770 Printed all double excitations greater than 0.063146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0329 % Double Excitation Contribution : 6.9671 % ||T1||/||T2|| : 3.6542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.202654 | | 1 2 | 2 2 | 160 | | 0.883167 | | 1 2 | 3 2 | 161 | | 0.294344 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054846 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.119785 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.052916 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.086972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192907 Printed all double excitations greater than 0.052791 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194530 5.293417 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194528 5.293370 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 -460.264165160881134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2496 % Double Excitation Contribution : 9.7504 % ||T1||/||T2|| : 3.0424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.909693 | | 1 2 | 2 2 | 160 | | 0.214400 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.193268 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.084668 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.062874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.190000 Printed all double excitations greater than 0.062451 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.458292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1783067364 4.8519731114 2 0.4054156826 11.0319219046 3 0.4555434308 12.3959673201 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.280386212727706 @@ 2 2 -460.053277266506257 @@ 2 3 -460.003149518319731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7141 % Double Excitation Contribution (+/-): 0.2166 % / 2.0694 % ||T1||/||T2|| : 6.5381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.937554 | | 1 2 | 2 2 | 160 | | 0.243356 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.085749 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041626 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030256 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197701 Printed all double excitations greater than 0.030238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0767 % Double Excitation Contribution (+/-): 0.4255 % / 1.4978 % ||T1||/||T2|| : 7.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.203042 | | 1 2 | 2 2 | 160 | | 0.872951 | | 1 2 | 3 2 | 161 | | 0.368304 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.038536 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.060382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198067 Printed all double excitations greater than 0.027736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0625 % Double Excitation Contribution (+/-): 0.4304 % / 1.5072 % ||T1||/||T2|| : 7.1142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.329111 | | 1 2 | 3 2 | 161 | | 0.909979 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.042003 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.028489 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.037107 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.030977 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030158 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027839 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= 0.455543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178306 4.851957 2 0.405410 11.031758 3 0.455537 12.395798 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.003155745761205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7141 % Double Excitation Contribution (+/-): 0.2166 % / 2.0694 % ||T1||/||T2|| : 6.5381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.937558 | | 1 2 | 2 2 | 160 | | 0.243343 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.085749 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041626 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030256 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197701 Printed all double excitations greater than 0.030238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0767 % Double Excitation Contribution (+/-): 0.4255 % / 1.4978 % ||T1||/||T2|| : 7.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.203029 | | 1 2 | 2 2 | 160 | | 0.872974 | | 1 2 | 3 2 | 161 | | 0.368252 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.038537 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.060384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198067 Printed all double excitations greater than 0.027737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0625 % Double Excitation Contribution (+/-): 0.4303 % / 1.5071 % ||T1||/||T2|| : 7.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.329048 | | 1 2 | 3 2 | 161 | | 0.910006 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.042003 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.028489 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.037108 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.030974 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030154 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027839 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= 0.405410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178438 4.855551 2 0.405459 11.033087 Converged root to diff. -0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.053234443559063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7281 % Double Excitation Contribution (+/-): 0.2154 % / 2.0566 % ||T1||/||T2|| : 6.5586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.937672 | | 1 2 | 2 2 | 160 | | 0.243202 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.085331 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041503 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030174 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197715 Printed all double excitations greater than 0.030146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0910 % Double Excitation Contribution (+/-): 0.4214 % / 1.4876 % ||T1||/||T2|| : 7.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.202808 | | 1 2 | 2 2 | 160 | | 0.873115 | | 1 2 | 3 2 | 161 | | 0.368194 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.038221 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.060017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027633 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178972 4.870078 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178972 4.870077 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 -460.279720889309658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7801 % Double Excitation Contribution (+/-): 0.2110 % / 2.0088 % ||T1||/||T2|| : 6.6369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.938096 | | 1 2 | 2 2 | 160 | | 0.242679 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.083759 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041012 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.029860 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197768 Printed all double excitations greater than 0.029798 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.466666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1936767869 5.2702134610 2 0.4210524588 11.4574202280 3 0.4635898238 12.6149208116 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.265016162225038 @@ 3 2 -460.037640490363458 @@ 3 3 -459.995103125315666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9816 % Double Excitation Contribution : 10.0184 % ||T1||/||T2|| : 2.9969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.908083 | | 1 3 | 2 2 | 182 | | 0.215010 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.197317 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.085867 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.063669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.189717 Printed all double excitations greater than 0.063304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9944 % Double Excitation Contribution : 7.0056 % ||T1||/||T2|| : 3.6434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.202813 | | 1 3 | 2 2 | 182 | | 0.882905 | | 1 3 | 3 2 | 183 | | 0.294385 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055127 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.087325 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.120413 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.053080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192867 Printed all double excitations greater than 0.052936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0304 % Double Excitation Contribution : 5.9696 % ||T1||/||T2|| : 3.9688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.264051 | | 1 3 | 3 2 | 183 | | 0.919501 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.057791 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.054805 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.059599 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062973 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.085145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.193939 Printed all double excitations greater than 0.048866 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= 0.463590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193685 5.270449 2 0.421052 11.457405 3 0.463589 12.614907 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.995103623715124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9817 % Double Excitation Contribution : 10.0183 % ||T1||/||T2|| : 2.9969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.908087 | | 1 3 | 2 2 | 182 | | 0.214994 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.197317 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.085866 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.063670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.189717 Printed all double excitations greater than 0.063303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9943 % Double Excitation Contribution : 7.0057 % ||T1||/||T2|| : 3.6434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.202795 | | 1 3 | 2 2 | 182 | | 0.882917 | | 1 3 | 3 2 | 183 | | 0.294360 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055128 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.087326 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.120416 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.053081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192867 Printed all double excitations greater than 0.052936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0305 % Double Excitation Contribution : 5.9695 % ||T1||/||T2|| : 3.9688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.264005 | | 1 3 | 3 2 | 183 | | 0.919517 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.057791 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.054805 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.059593 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062974 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.085147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.193939 Printed all double excitations greater than 0.048865 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= 0.421052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193828 5.274316 2 0.421107 11.458893 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.037586362504840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0314 % Double Excitation Contribution : 9.9686 % ||T1||/||T2|| : 3.0052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.908385 | | 1 3 | 2 2 | 182 | | 0.214887 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.196573 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.085644 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.063529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.189770 Printed all double excitations greater than 0.063146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0329 % Double Excitation Contribution : 6.9671 % ||T1||/||T2|| : 3.6542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.202654 | | 1 3 | 2 2 | 182 | | 0.883167 | | 1 3 | 3 2 | 183 | | 0.294344 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054846 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.086972 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.119785 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.052916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192907 Printed all double excitations greater than 0.052791 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194530 5.293417 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194528 5.293370 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 -460.264165160880680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2496 % Double Excitation Contribution : 9.7504 % ||T1||/||T2|| : 3.0424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.909693 | | 1 3 | 2 2 | 182 | | 0.214400 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.193268 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.084668 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.062874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.190000 Printed all double excitations greater than 0.062451 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.458292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1783067364 4.8519731114 2 0.4054156826 11.0319219046 3 0.4555434308 12.3959673201 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.280386212727194 @@ 3 2 -460.053277266505972 @@ 3 3 -460.003149518319390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7141 % Double Excitation Contribution (+/-): 0.2166 % / 2.0694 % ||T1||/||T2|| : 6.5381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.937554 | | 1 3 | 2 2 | 182 | | 0.243356 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030875 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.085749 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041626 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197701 Printed all double excitations greater than 0.030238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0767 % Double Excitation Contribution (+/-): 0.4255 % / 1.4978 % ||T1||/||T2|| : 7.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.203042 | | 1 3 | 2 2 | 182 | | 0.872951 | | 1 3 | 3 2 | 183 | | 0.368304 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.038536 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.060382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198067 Printed all double excitations greater than 0.027736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0625 % Double Excitation Contribution (+/-): 0.4304 % / 1.5072 % ||T1||/||T2|| : 7.1142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.329111 | | 1 3 | 3 2 | 183 | | 0.909979 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.028489 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.042003 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.030977 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030158 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031533 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.037107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027839 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= 0.455543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178306 4.851957 2 0.405410 11.031758 3 0.455537 12.395798 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.003155745760807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7141 % Double Excitation Contribution (+/-): 0.2166 % / 2.0694 % ||T1||/||T2|| : 6.5381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.937558 | | 1 3 | 2 2 | 182 | | 0.243343 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030876 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.085749 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041626 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197701 Printed all double excitations greater than 0.030238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0767 % Double Excitation Contribution (+/-): 0.4255 % / 1.4978 % ||T1||/||T2|| : 7.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.203029 | | 1 3 | 2 2 | 182 | | 0.872974 | | 1 3 | 3 2 | 183 | | 0.368252 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.038537 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.060384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198067 Printed all double excitations greater than 0.027737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0625 % Double Excitation Contribution (+/-): 0.4303 % / 1.5071 % ||T1||/||T2|| : 7.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.329048 | | 1 3 | 3 2 | 183 | | 0.910006 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.028489 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.042003 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.030974 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030154 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031534 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.037108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027839 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= 0.405410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178438 4.855551 2 0.405459 11.033087 Converged root to diff. -0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.053234443558551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7281 % Double Excitation Contribution (+/-): 0.2154 % / 2.0566 % ||T1||/||T2|| : 6.5586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.937672 | | 1 3 | 2 2 | 182 | | 0.243202 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030715 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.085331 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041503 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197715 Printed all double excitations greater than 0.030146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0910 % Double Excitation Contribution (+/-): 0.4214 % / 1.4876 % ||T1||/||T2|| : 7.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.202808 | | 1 3 | 2 2 | 182 | | 0.873115 | | 1 3 | 3 2 | 183 | | 0.368194 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.038221 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.060017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027633 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178972 4.870078 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178972 4.870077 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 -460.279720889309147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7801 % Double Excitation Contribution (+/-): 0.2110 % / 2.0088 % ||T1||/||T2|| : 6.6369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.938096 | | 1 3 | 2 2 | 182 | | 0.242679 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030146 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.083759 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041012 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.029860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197768 Printed all double excitations greater than 0.029798 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.544364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4952788159 13.4772221495 2 0.4973925545 13.5347399043 3 0.5424682570 14.7613121640 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.963414133266497 @@ 4 2 -459.961300394605928 @@ 4 3 -459.916224692087724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0656 % Double Excitation Contribution : 5.9344 % ||T1||/||T2|| : 3.9813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665057 | | 3 2 | 1 2 | 79 | | 0.665057 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058140 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061644 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052966 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.058140 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052966 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.193975 Printed all double excitations greater than 0.048721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2668 % Double Excitation Contribution : 5.7332 % ||T1||/||T2|| : 4.0549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.656904 | | 3 2 | 1 2 | 79 | | 0.656904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058621 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049817 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049817 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.058621 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049817 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.194182 Printed all double excitations greater than 0.047888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4228 % Double Excitation Contribution : 5.5772 % ||T1||/||T2|| : 4.1146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.648507 | | 3 2 | 2 2 | 80 | | -0.648503 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010228 | | 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.010400 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010196 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010228 | | 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.010400 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010196 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.014483 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011933 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035296 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.016184 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.015902 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035296 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015902 | | 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | 0.009506 | | 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | -0.009506 | | 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | -0.017252 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017252 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.013367 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035296 | | 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | 0.009506 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015902 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017252 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.014483 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.013367 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011933 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035296 | | 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | 0.009506 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.016184 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.015902 | | 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | -0.017252 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.037426 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010963 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013428 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.009775 | | 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.011180 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.037426 | | 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.011180 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.037426 | | 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.011180 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010963 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010963 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013428 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013428 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.037426 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010963 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013428 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.009775 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.009775 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.009775 | | 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.011180 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010745 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.012489 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.045250 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.020986 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009832 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021486 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.012121 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.010745 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.029396 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.013456 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010767 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.010460 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010893 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016120 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022681 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011787 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.017593 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.042448 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009482 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018815 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016120 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009607 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010501 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022681 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011787 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010745 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.017593 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.012609 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.017945 | | 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011856 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022681 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.011097 | | 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011787 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.026021 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009482 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013908 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016120 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016120 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.012489 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.017594 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.012610 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.017594 | | 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011787 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.045250 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.020986 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009832 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021486 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.012121 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.010745 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018815 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016120 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009607 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.029397 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.013456 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010767 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016120 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016120 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.026021 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009482 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010501 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.017945 | | 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011856 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022681 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.011097 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013908 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016120 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.042448 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009482 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.010460 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.194343 Printed all double excitations greater than 0.009446 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= 0.542468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495279 13.477238 2 0.497393 13.534745 3 0.542469 14.761330 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.916224050951996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0656 % Double Excitation Contribution : 5.9344 % ||T1||/||T2|| : 3.9813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665057 | | 3 2 | 1 2 | 79 | | 0.665057 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058140 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061644 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052966 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.058140 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052966 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.193975 Printed all double excitations greater than 0.048721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2668 % Double Excitation Contribution : 5.7332 % ||T1||/||T2|| : 4.0549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.656904 | | 3 2 | 1 2 | 79 | | 0.656904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058621 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049817 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049817 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.058621 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049817 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.194182 Printed all double excitations greater than 0.047888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4228 % Double Excitation Contribution : 5.5772 % ||T1||/||T2|| : 4.1146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.648507 | | 3 2 | 2 2 | 80 | | -0.648503 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010228 | | 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.010400 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010196 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010228 | | 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.010400 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010196 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.014483 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011933 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035296 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.016184 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.015902 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035296 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015902 | | 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | 0.009506 | | 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | -0.009506 | | 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | -0.017252 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017252 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.013367 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035296 | | 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | 0.009506 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015902 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017252 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.014483 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.013367 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011933 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035296 | | 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | 0.009506 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.016184 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.015902 | | 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | -0.017252 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.037426 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010963 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013428 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.009775 | | 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.011180 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.037426 | | 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.011180 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.037426 | | 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.011180 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010963 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010963 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013428 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013428 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.037426 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010963 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013428 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.009775 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.009775 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.009775 | | 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.011180 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010745 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.012489 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.045250 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.020986 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009832 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021486 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.012121 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.010745 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.029396 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.013456 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010767 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.010460 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010893 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016120 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022681 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011787 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.017593 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.042448 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009482 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018815 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016120 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009607 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010501 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022681 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011787 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010745 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.017593 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.012609 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.017945 | | 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011856 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022681 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.011097 | | 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011787 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.026021 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009482 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013908 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016120 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016120 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.012489 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.017594 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.012610 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.017594 | | 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011787 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.045250 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.020986 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009832 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021486 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.012121 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.010745 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018815 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016120 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009607 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.029397 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.013456 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010767 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016120 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016120 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.026021 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009482 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010501 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.017945 | | 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011856 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022681 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.011097 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013908 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016120 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.042448 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009482 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.010460 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.194343 Printed all double excitations greater than 0.009446 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= 0.497393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495334 13.478720 2 0.497437 13.535945 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.961256116285711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0997 % Double Excitation Contribution : 5.9003 % ||T1||/||T2|| : 3.9935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665231 | | 3 2 | 1 2 | 79 | | 0.665231 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.057810 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061495 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052796 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.057810 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052796 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.194010 Printed all double excitations greater than 0.048581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2954 % Double Excitation Contribution : 5.7046 % ||T1||/||T2|| : 4.0657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.657009 | | 3 2 | 1 2 | 79 | | 0.657009 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058316 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049631 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049631 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.058316 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049631 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.194212 Printed all double excitations greater than 0.047769 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495335 13.478739 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.963358398763887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0997 % Double Excitation Contribution : 5.9003 % ||T1||/||T2|| : 3.9935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.665231 | | 3 2 | 1 2 | 79 | | 0.665231 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.057810 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061495 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052796 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.057810 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052796 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.194010 Printed all double excitations greater than 0.048581 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.524164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4826880112 13.1346089250 2 0.4988085087 13.5732699772 3 0.5229069381 14.2290215992 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.976004937976313 @@ 4 2 -459.959884440437065 @@ 4 3 -459.935786011010237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4302 % Double Excitation Contribution (+/-): 0.3215 % / 1.2483 % ||T1||/||T2|| : 7.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.664633 | | 2 3 | 2 2 | 126 | | -0.208226 | | 3 2 | 1 2 | 79 | | 0.664633 | | 3 2 | 2 2 | 80 | | -0.208226 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029990 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1033 % Double Excitation Contribution (+/-): 0.3400 % / 1.5567 % ||T1||/||T2|| : 7.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.675340 | | 3 2 | 1 2 | 79 | | -0.675340 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.030026 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030137 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.030026 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198094 Printed all double excitations greater than 0.027544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5371 % Double Excitation Contribution (+/-): 0.2530 % / 1.2099 % ||T1||/||T2|| : 8.2072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.210623 | | 2 3 | 2 2 | 126 | | 0.650908 | | 3 2 | 1 2 | 79 | | 0.210623 | | 3 2 | 2 2 | 80 | | 0.650908 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005394 | | 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.005104 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005112 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005394 | | 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.005104 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005112 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.005004 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005603 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.010178 | | 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006638 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.006094 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017721 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008097 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.005069 | | 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | 0.005357 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.014982 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005370 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005372 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008178 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.011194 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.006094 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017721 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.005069 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008097 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008178 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.005004 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005603 | | 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | -0.005357 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.014982 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.011194 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005370 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.010178 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005373 | | 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006638 | | 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.005365 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.021763 | | 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.006204 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005279 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005878 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007668 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005082 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.021763 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005279 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.007421 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005878 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007668 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004977 | | 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.004858 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005043 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004977 | | 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.006204 | | 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.004858 | | 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.005365 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.005370 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006581 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.018324 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.021624 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007559 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.010093 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007577 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010532 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.006048 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.005326 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006642 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013768 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006361 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004966 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008901 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019906 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008354 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005811 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005377 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007622 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006995 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009108 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.006153 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006648 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011828 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005590 | | 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005887 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.013154 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.007023 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008244 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.005370 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006581 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007622 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008901 | | 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005887 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.018324 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.021624 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007559 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.010093 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007577 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010532 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.006048 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.005326 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008354 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005811 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006642 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013768 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006361 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004966 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006994 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.013154 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005377 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009108 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.006153 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006648 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011828 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005590 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.007023 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008244 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.004838 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= 0.522907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482686 13.134560 2 0.498807 13.573216 3 0.522906 14.228991 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.935787143198695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4302 % Double Excitation Contribution (+/-): 0.3215 % / 1.2483 % ||T1||/||T2|| : 7.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.664632 | | 2 3 | 2 2 | 126 | | -0.208230 | | 3 2 | 1 2 | 79 | | 0.664632 | | 3 2 | 2 2 | 80 | | -0.208230 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029990 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1033 % Double Excitation Contribution (+/-): 0.3400 % / 1.5567 % ||T1||/||T2|| : 7.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.675340 | | 3 2 | 1 2 | 79 | | -0.675340 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.030026 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030137 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.030026 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198094 Printed all double excitations greater than 0.027544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5371 % Double Excitation Contribution (+/-): 0.2530 % / 1.2099 % ||T1||/||T2|| : 8.2072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.210624 | | 2 3 | 2 2 | 126 | | 0.650908 | | 3 2 | 1 2 | 79 | | 0.210624 | | 3 2 | 2 2 | 80 | | 0.650907 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005394 | | 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.005104 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005112 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005394 | | 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.005104 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005112 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.005004 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005603 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.010178 | | 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006638 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.006094 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017721 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008097 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.005069 | | 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | 0.005357 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.014982 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005370 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005372 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008178 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.011194 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.006094 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017721 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.005068 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008097 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008178 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.005004 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005603 | | 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | -0.005357 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.014982 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.011194 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005370 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.010178 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005372 | | 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006638 | | 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.005365 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.021763 | | 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.006204 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005279 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005878 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007668 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005082 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.021763 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005279 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.007421 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005878 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007668 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004977 | | 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.004858 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005043 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004977 | | 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.006204 | | 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.004858 | | 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.005365 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.005370 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006581 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.018324 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.021624 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007559 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.010093 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007577 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010532 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.006048 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.005326 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006642 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013768 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006361 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004966 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008901 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019906 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008354 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005811 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005377 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007622 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006995 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009108 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.006153 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006648 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011828 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005590 | | 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005887 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.013154 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.007023 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008244 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.005370 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006581 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007622 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008901 | | 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005887 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.018324 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.021624 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007559 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.010093 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007577 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010532 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.006048 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.005326 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008354 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005811 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006642 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013768 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006361 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004966 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006994 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.013154 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005377 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009108 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.006153 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006648 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011828 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005590 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.007023 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008244 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.004838 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= 0.498807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482706 13.135088 2 0.498839 13.574088 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.959854368854451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4340 % Double Excitation Contribution (+/-): 0.3205 % / 1.2454 % ||T1||/||T2|| : 7.9283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.664643 | | 2 3 | 2 2 | 126 | | -0.208249 | | 3 2 | 1 2 | 79 | | 0.664643 | | 3 2 | 2 2 | 80 | | -0.208249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029937 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1168 % Double Excitation Contribution (+/-): 0.3387 % / 1.5445 % ||T1||/||T2|| : 7.2181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.675393 | | 3 2 | 1 2 | 79 | | -0.675393 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.029943 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030089 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029943 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027446 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482723 13.135572 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.975969553325115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4374 % Double Excitation Contribution (+/-): 0.3197 % / 1.2429 % ||T1||/||T2|| : 7.9371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.664655 | | 2 3 | 2 2 | 126 | | -0.208252 | | 3 2 | 1 2 | 79 | | 0.664655 | | 3 2 | 2 2 | 80 | | -0.208252 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029876 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025001 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0712368986 Total MP2 energy: -460.4297324051 Total CC2 energy: -460.4313693902 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3734819 | 10.16296 | 81969.801 | 96.89 | | ^1A1 | 2 | 0.5005296 | 13.62010 | 109853.547 | 96.95 | | ^1A1 | 3 | 0.5327177 | 14.49599 | 116918.026 | 96.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2324861 | 6.32627 | 51024.803 | 99.46 | | ^3A1 | 2 | 0.4672051 | 12.71330 | 102539.660 | 99.14 | | ^3A1 | 3 | 0.4867299 | 13.24460 | 106824.870 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2060471 | 5.60683 | 45222.111 | 95.59 | | ^1B1 | 2 | 0.4255227 | 11.57906 | 93391.439 | 95.75 | | ^1B1 | 3 | 0.4666256 | 12.69753 | 102412.476 | 96.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1863006 | 5.06950 | 40888.251 | 98.88 | | ^3B1 | 2 | 0.4090591 | 11.13106 | 89778.098 | 98.78 | | ^3B1 | 3 | 0.4578079 | 12.45759 | 100477.220 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2060471 | 5.60683 | 45222.111 | 95.59 | | ^1B2 | 2 | 0.4255227 | 11.57906 | 93391.439 | 95.75 | | ^1B2 | 3 | 0.4666256 | 12.69753 | 102412.476 | 96.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1863006 | 5.06950 | 40888.251 | 98.88 | | ^3B2 | 2 | 0.4090591 | 11.13106 | 89778.098 | 98.78 | | ^3B2 | 3 | 0.4578079 | 12.45759 | 100477.220 | 98.70 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5005294 | 13.62010 | 109853.512 | 96.46 | | ^1A2 | 2 | 0.5028534 | 13.68334 | 110363.572 | 96.60 | | ^1A2 | 3 | 0.5489746 | 14.93836 | 120485.995 | 96.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4867290 | 13.24457 | 106824.666 | 98.99 | | ^3A2 | 2 | 0.5042978 | 13.72264 | 110680.576 | 98.85 | | ^3A2 | 3 | 0.5276013 | 14.35676 | 115795.096 | 99.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0578874917 2 ^1A1 -459.9308397973 3 ^1A1 -459.8986516613 1 ^3A1 -460.1988832777 2 ^3A1 -459.9641643173 3 ^3A1 -459.9446394637 1 ^1B1 -460.2253222885 2 ^1B1 -460.0058466791 3 ^1B1 -459.9647438109 1 ^3B1 -460.2450688110 2 ^3B1 -460.0223102745 3 ^3B1 -459.9735614847 1 ^1B2 -460.2253222885 2 ^1B2 -460.0058466791 3 ^1B2 -459.9647438109 1 ^3B2 -460.2450688110 2 ^3B2 -460.0223102745 3 ^3B2 -459.9735614847 1 ^1A2 -459.9308399581 2 ^1A2 -459.9285159530 3 ^1A2 -459.8823947992 1 ^3A2 -459.9446403964 2 ^3A2 -459.9270715752 3 ^3A2 -459.9037681071 Total SCF energy: -460.0712368986 Total RSTAR energy: -460.4313693902 Total CCSD energy: -460.4461011753 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3713866 | 10.10594 | 81509.947 | 95.06 | | ^1A1 | 2 | 0.4977111 | 13.54341 | 109234.967 | 95.94 | | ^1A1 | 3 | 0.5308179 | 14.44429 | 116501.055 | 94.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2310589 | 6.28743 | 50711.573 | 99.29 | | ^3A1 | 2 | 0.4652312 | 12.65959 | 102106.448 | 98.96 | | ^3A1 | 3 | 0.4844532 | 13.18264 | 106325.187 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2001825 | 5.44724 | 43934.982 | 92.38 | | ^1B1 | 2 | 0.4245619 | 11.55292 | 93180.576 | 94.68 | | ^1B1 | 3 | 0.4666657 | 12.69862 | 102421.273 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1827182 | 4.97202 | 40102.014 | 98.26 | | ^3B1 | 2 | 0.4078564 | 11.09834 | 89514.134 | 98.60 | | ^3B1 | 3 | 0.4582917 | 12.47075 | 100583.405 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2001825 | 5.44724 | 43934.982 | 92.38 | | ^1B2 | 2 | 0.4245619 | 11.55292 | 93180.576 | 94.68 | | ^1B2 | 3 | 0.4666657 | 12.69862 | 102421.273 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1827182 | 4.97202 | 40102.014 | 98.26 | | ^3B2 | 2 | 0.4078564 | 11.09834 | 89514.134 | 98.60 | | ^3B2 | 3 | 0.4582917 | 12.47075 | 100583.405 | 98.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4977109 | 13.54340 | 109234.923 | 95.38 | | ^1A2 | 2 | 0.4997953 | 13.60012 | 109692.380 | 95.54 | | ^1A2 | 3 | 0.5443636 | 14.81289 | 119473.997 | 95.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4844541 | 13.18267 | 106325.378 | 98.79 | | ^3A2 | 2 | 0.5009569 | 13.63173 | 109947.321 | 98.61 | | ^3A2 | 3 | 0.5241642 | 14.26323 | 115040.744 | 98.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0747145264 2 ^1A1 -459.9483900389 3 ^1A1 -459.9152833059 1 ^3A1 -460.2150422450 2 ^3A1 -459.9808699606 3 ^3A1 -459.9616479713 1 ^1B1 -460.2459186669 2 ^1B1 -460.0215392265 3 ^1B1 -459.9794355163 1 ^3B1 -460.2633829530 2 ^3B1 -460.0382447671 3 ^3B1 -459.9878094568 1 ^1B2 -460.2459186669 2 ^1B2 -460.0215392265 3 ^1B2 -459.9794355163 1 ^3B2 -460.2633829530 2 ^3B2 -460.0382447671 3 ^3B2 -459.9878094568 1 ^1A2 -459.9483902387 2 ^1A2 -459.9463059119 3 ^1A2 -459.9017375843 1 ^3A2 -459.9616471013 2 ^3A2 -459.9451443140 3 ^3A2 -459.9219369751 Total SCF energy: -460.0712368986 Total RSTAR energy: -460.4461011753 Total CC3 energy: -460.4586929491 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3676272 | 10.00365 | 80684.851 | 93.98 | | ^1A1 | 2 | 0.4953356 | 13.47877 | 108713.602 | 94.82 | | ^1A1 | 3 | 0.5276162 | 14.35717 | 115798.362 | 93.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2323111 | 6.32151 | 50986.403 | 99.17 | | ^3A1 | 2 | 0.4641279 | 12.62956 | 101864.292 | 98.66 | | ^3A1 | 3 | 0.4827165 | 13.13538 | 105944.018 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1945278 | 5.29337 | 42693.914 | 90.25 | | ^1B1 | 2 | 0.4211066 | 11.45889 | 92422.212 | 93.03 | | ^1B1 | 3 | 0.4635893 | 12.61491 | 101746.095 | 94.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1789721 | 4.87008 | 39279.826 | 97.78 | | ^3B1 | 2 | 0.4054585 | 11.03309 | 88987.855 | 98.09 | | ^3B1 | 3 | 0.4555372 | 12.39580 | 99978.859 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1945278 | 5.29337 | 42693.914 | 90.25 | | ^1B2 | 2 | 0.4211066 | 11.45889 | 92422.212 | 93.03 | | ^1B2 | 3 | 0.4635893 | 12.61491 | 101746.095 | 94.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1789721 | 4.87008 | 39279.826 | 97.78 | | ^3B2 | 2 | 0.4054585 | 11.03309 | 88987.855 | 98.09 | | ^3B2 | 3 | 0.4555372 | 12.39580 | 99978.859 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4953346 | 13.47874 | 108713.367 | 94.10 | | ^1A2 | 2 | 0.4974368 | 13.53594 | 109174.765 | 94.30 | | ^1A2 | 3 | 0.5424689 | 14.76133 | 119058.160 | 94.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4827234 | 13.13557 | 105945.538 | 98.44 | | ^3A2 | 2 | 0.4988386 | 13.57409 | 109482.413 | 98.12 | | ^3A2 | 3 | 0.5229058 | 14.22899 | 114764.558 | 98.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0910657159 2 ^1A1 -459.9633573254 3 ^1A1 -459.9310767871 1 ^3A1 -460.2263818000 2 ^3A1 -459.9945650801 3 ^3A1 -459.9759764804 1 ^1B1 -460.2641651609 2 ^1B1 -460.0375863625 3 ^1B1 -459.9951036237 1 ^3B1 -460.2797208893 2 ^3B1 -460.0532344436 3 ^3B1 -460.0031557458 1 ^1B2 -460.2641651609 2 ^1B2 -460.0375863625 3 ^1B2 -459.9951036237 1 ^3B2 -460.2797208893 2 ^3B2 -460.0532344436 3 ^3B2 -460.0031557458 1 ^1A2 -459.9633583988 2 ^1A2 -459.9612561163 3 ^1A2 -459.9162240510 1 ^3A2 -459.9759695533 2 ^3A2 -459.9598543689 3 ^3A2 -459.9357871432 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 63648.350 27625.209 Date and time (Linux) : Thu Jan 23 03:04:47 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 hours 40 minutes 52 seconds Total wall time used in DALTON: 7 hours 40 minutes 26 seconds Date and time (Linux) : Thu Jan 23 03:04:47 2020 Host name : nazare086.cluster