************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 18:03:25 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.03081462 Isotope 1 1 : 0.00000000 0.00000000 -1.06918538 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 -1.0691853845 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0308146155 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 : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.331920 0.000000 1.000000 0.000000 IC 0.331920 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1522593.97 MHz ( 50.788268 cm-1) @ Nuclear repulsion energy : 15.454545454545 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 -0.54533692 -1.38610810 -4.62355896 Time used in DERHAM is 0.20 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.86 seconds Total CPU time used in HERMIT: 3.39 seconds Total wall time used in HERMIT: 0.87 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.885852 -10.739235 -8.078860 -2.668779 -0.611929 -0.237299 -0.222224 -0.025673 -0.006296 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 18:03:26 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.88 seconds WALL time used in FORMSUP is 0.30 seconds @ 1 -458.186780312 3.29D+00 -4.58D+02 5 2 2 0 Virial theorem: -V/T = 1.996256 @ MULPOP H 1.22; Cl -1.22; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -458.608152692 8.61D-01 -4.21D-01 5 2 2 0 Virial theorem: -V/T = 1.986451 @ MULPOP H 0.31; Cl -0.31; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -458.633151260 1.79D-01 -2.50D-02 5 2 2 0 Virial theorem: -V/T = 1.989360 @ MULPOP H 0.15; Cl -0.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -458.635948296 4.60D-02 -2.80D-03 5 2 2 0 Virial theorem: -V/T = 1.989013 @ MULPOP H 0.15; Cl -0.15; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -458.636197821 9.04D-03 -2.50D-04 5 2 2 0 Virial theorem: -V/T = 1.989036 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 6 -458.636210848 2.29D-03 -1.30D-05 5 2 2 0 Virial theorem: -V/T = 1.989031 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 7 -458.636211695 3.90D-04 -8.46D-07 5 2 2 0 Virial theorem: -V/T = 1.989034 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 8 -458.636211713 9.22D-05 -1.76D-08 5 2 2 0 Virial theorem: -V/T = 1.989032 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 9 -458.636211713 7.10D-06 -7.72D-10 5 2 2 0 Virial theorem: -V/T = 1.989032 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 10 -458.636211713 7.16D-07 -5.46D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -458.636211713348 7.16D-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 -104.81623903 -10.62411811 -8.12305806 -1.32636084 -0.71680272 0.11402800 0.21957688 0.33680380 0.50676733 0.53222460 0.72148353 0.90993765 0.96590762 1.30110721 1.44817835 1.49006992 1.68179092 1.83229766 2.21975728 2.24803201 2.68286451 2.68780653 3.04978752 3.92450931 3.97920258 2 B1 -8.06016190 -0.50057155 0.28464737 0.47370615 0.91156194 1.07039071 1.32484804 1.54622258 1.88325537 2.28917858 2.50885311 3.52012170 3.87851735 4.09784859 4.27284675 4.60168122 5.29579679 5.99833155 7.06049880 7.79262127 8.30913318 9.45425285 3 B2 -8.06016190 -0.50057155 0.28464737 0.47370615 0.91156194 1.07039071 1.32484804 1.54622258 1.88325537 2.28917858 2.50885311 3.52012170 3.87851735 4.09784859 4.27284675 4.60168122 5.29579679 5.99833155 7.06049880 7.79262127 8.30913318 9.45425285 4 A2 0.50676733 1.44817835 1.49006992 2.68286451 3.92450931 3.97920258 4.14999636 4.83876082 7.52371633 8.69935802 10.00486878 E(LUMO) : 0.11402800 au (symmetry 1) - E(HOMO) : -0.50057155 au (symmetry 2) ------------------------------------------ gap : 0.61459954 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.655 0.494 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -458.636211713348 @ Nuclear repulsion: 15.454545454545 @ Electronic energy: -474.090757167894 @ Final gradient norm: 0.000000716152 Date and time (Linux) : Wed Jan 22 18:03:27 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0004 -0.1103 -0.2096 1.3385 0.9549 0.1756 0.4276 2 H :s 0.0032 0.0750 0.1020 -0.0707 0.1094 2.5971 6.8787 3 H :s 0.0014 0.1285 0.1877 -0.6362 -0.2761 5.3711 30.7077 4 H :s 0.0002 0.0336 0.0616 -0.4013 -0.3237 -6.0856 1.4107 5 H :pz -0.0004 -0.0180 -0.0299 0.0223 0.0043 -0.1587 -0.0247 6 H :pz 0.0021 0.0414 0.0476 0.1034 0.1584 1.4001 1.8719 7 H :pz 0.0002 0.0160 0.0177 0.0068 0.0126 0.6510 5.7433 8 H :dxx -0.0000 0.0008 0.0018 -0.0040 -0.0045 -0.0139 -0.0094 9 H :dyy -0.0000 0.0008 0.0018 -0.0040 -0.0045 -0.0139 -0.0094 10 H :dzz 0.0000 -0.0041 -0.0083 0.0121 0.0090 0.0200 -0.0027 11 H :dxx 0.0002 0.0042 0.0062 -0.0078 -0.0059 0.0511 0.2924 12 H :dyy 0.0002 0.0042 0.0062 -0.0078 -0.0059 0.0511 0.2924 13 H :dzz 0.0002 0.0056 0.0061 0.0138 0.0164 0.1027 0.5212 14 H :fxxz -0.0001 -0.0022 -0.0024 -0.0047 -0.0079 -0.0835 -0.0058 15 H :fyyz -0.0001 -0.0022 -0.0024 -0.0047 -0.0079 -0.0835 -0.0058 16 H :fzzz -0.0001 -0.0038 -0.0055 0.0003 -0.0037 -0.0758 -0.0207 17 Cl :s 1.0000 -0.0004 0.0001 -0.0006 -0.0004 0.0027 -0.0025 18 Cl :s 0.0005 -1.0125 0.0282 -0.0242 -0.0107 0.0551 -0.0537 19 Cl :s 0.0008 -0.0464 -0.0176 0.8985 -0.3944 0.3775 -0.2599 20 Cl :s -0.0011 -0.0102 -0.0097 -0.1782 -0.2720 -2.8272 0.7916 21 Cl :s -0.0030 -0.0768 -0.0593 -0.0862 -0.1056 -7.1515 -32.0111 22 Cl :s -0.0002 0.0084 0.0087 -0.1031 -0.0554 14.2845 -0.9387 23 Cl :pz -0.0046 -0.0044 0.9529 0.0125 0.0226 0.1347 0.0147 24 Cl :pz -0.0152 -0.1033 -0.1378 -0.5249 -0.9375 0.4113 -0.2266 25 Cl :pz 0.0103 0.0619 0.0622 0.1489 0.1160 -0.0068 3.3839 26 Cl :pz 0.0091 0.0904 0.1024 0.3304 0.3942 5.7440 9.7280 27 Cl :pz 0.0034 0.0247 0.0321 0.1048 0.1053 -1.7684 3.1017 28 Cl :dxx -0.0002 0.0071 0.0035 -0.0190 -0.0273 -0.0229 0.0046 29 Cl :dyy -0.0002 0.0071 0.0035 -0.0190 -0.0273 -0.0229 0.0046 30 Cl :dzz -0.0002 0.0069 0.0074 0.0387 0.0480 -0.0807 0.1005 31 Cl :dxx 0.0003 -0.0117 -0.0235 0.0452 0.0402 -0.1805 0.6644 32 Cl :dyy 0.0003 -0.0117 -0.0235 0.0452 0.0402 -0.1805 0.6644 33 Cl :dzz -0.0001 -0.0179 -0.0414 -0.0126 -0.0778 -0.6102 -1.0101 34 Cl :dxx -0.0000 -0.0007 -0.0035 -0.0036 -0.0317 -1.7224 -1.2626 35 Cl :dyy -0.0000 -0.0007 -0.0035 -0.0036 -0.0317 -1.7224 -1.2626 36 Cl :dzz -0.0001 -0.0055 -0.0090 0.0134 -0.0019 -2.0139 -3.2050 37 Cl :fxxz -0.0004 0.0005 0.0033 -0.0085 -0.0062 -0.0591 -0.0119 38 Cl :fyyz -0.0004 0.0005 0.0033 -0.0085 -0.0062 -0.0591 -0.0119 39 Cl :fzzz -0.0003 0.0008 0.0038 -0.0171 -0.0117 -0.0093 0.0644 40 Cl :fxxz -0.0001 -0.0006 0.0012 -0.0207 -0.0271 -0.4471 0.0954 41 Cl :fyyz -0.0001 -0.0006 0.0012 -0.0207 -0.0271 -0.4471 0.0954 42 Cl :fzzz -0.0001 -0.0001 0.0016 -0.0251 -0.0301 -0.3680 0.3341 43 Cl :g500 -0.0000 0.0016 0.0018 -0.0049 -0.0062 -0.0107 0.0045 44 Cl :g500 -0.0001 0.0031 0.0036 -0.0098 -0.0125 -0.0214 0.0091 45 Cl :g500 -0.0000 0.0029 0.0043 -0.0019 0.0008 -0.0200 0.0738 46 Cl :g500 -0.0000 0.0016 0.0018 -0.0049 -0.0062 -0.0107 0.0045 47 Cl :g500 -0.0000 0.0029 0.0043 -0.0019 0.0008 -0.0200 0.0738 48 Cl :g500 -0.0000 0.0015 0.0026 0.0048 0.0082 -0.0190 0.0594 Orbital 8 9 10 11 12 13 14 1 H :s -0.2776 -0.0000 -0.0101 0.8992 -0.7531 -0.9756 0.8836 2 H :s 4.8433 -0.0000 -3.4863 -16.1626 1.5100 -16.0864 -1.0639 3 H :s 14.9107 -0.0000 6.5049 -90.8328 -13.1169 -56.9359 44.1198 4 H :s -5.9273 0.0000 7.7679 -0.6800 1.6136 4.4831 6.5399 5 H :pz -0.1605 0.0000 0.4155 0.4362 0.3916 0.3997 0.4514 6 H :pz 1.9900 -0.0000 -2.9940 -3.9322 1.0572 -6.2065 -2.9827 7 H :pz 3.3055 -0.0000 2.1248 -12.6392 3.8311 -12.2668 11.0131 8 H :dxx -0.0015 -0.0002 0.0289 0.0394 0.0164 0.0152 0.0408 9 H :dyy -0.0015 0.0002 0.0289 0.0394 0.0164 0.0152 0.0408 10 H :dzz 0.0330 -0.0000 -0.0456 -0.0182 -0.1299 -0.1144 0.0022 11 H :dxx 0.3162 0.0425 0.1017 -0.9840 -0.7490 -1.0352 0.7533 12 H :dyy 0.3162 -0.0425 0.1017 -0.9840 -0.7490 -1.0352 0.7533 13 H :dzz 0.5678 -0.0000 0.0126 -0.7653 0.1154 -1.8797 0.9636 14 H :fxxz -0.0641 0.0065 0.2056 0.2040 0.2332 0.1733 0.2369 15 H :fyyz -0.0641 -0.0065 0.2056 0.2040 0.2332 0.1733 0.2369 16 H :fzzz -0.0608 0.0000 0.1860 0.2085 0.1487 0.1552 0.2418 17 Cl :s 0.0108 0.0000 -0.0081 0.0102 -0.0052 -0.0166 -0.0230 18 Cl :s 0.1796 0.0000 -0.1343 0.1865 -0.0943 -0.2972 -0.4754 19 Cl :s 0.2830 0.0000 -0.0464 0.5451 -0.2671 -1.2575 -1.7795 20 Cl :s -5.3994 -0.0000 9.8100 -9.6090 -5.2299 10.7391 23.7689 21 Cl :s -19.1761 0.0000 -6.3867 94.1633 13.1493 59.3046 -62.2251 22 Cl :s 25.5231 0.0000 -28.3005 1.9419 -5.8950 -28.8870 -32.6998 23 Cl :pz -0.0589 -0.0000 -0.2956 -0.4874 -0.1716 0.1223 -0.4371 24 Cl :pz -0.3518 -0.0000 -1.2168 -2.1022 -0.3334 0.1161 -1.3193 25 Cl :pz 1.9486 0.0000 0.4527 0.2884 11.0831 -6.9866 1.4260 26 Cl :pz 7.1684 -0.0000 -5.1243 -50.9937 -36.2610 -25.1137 8.2457 27 Cl :pz -1.5366 0.0000 3.8930 -2.4213 1.3227 0.3423 4.2495 28 Cl :dxx -0.0360 -0.0744 0.1268 -0.2392 -0.0337 0.1623 0.1485 29 Cl :dyy -0.0360 0.0744 0.1268 -0.2392 -0.0337 0.1623 0.1485 30 Cl :dzz -0.2602 -0.0000 0.1247 0.2536 0.4945 0.1792 0.5654 31 Cl :dxx -0.4347 -0.0693 0.9481 -1.9172 0.0758 0.1644 3.1467 32 Cl :dyy -0.4347 0.0693 0.9481 -1.9172 0.0758 0.1644 3.1467 33 Cl :dzz -0.8910 0.0000 1.7477 0.1144 -3.2232 2.5253 4.1511 34 Cl :dxx -3.6797 -0.4884 3.4116 2.7574 0.7807 6.8920 4.0200 35 Cl :dyy -3.6797 0.4884 3.4116 2.7574 0.7807 6.8920 4.0200 36 Cl :dzz -4.9012 0.0000 2.4066 10.1309 5.0157 10.6800 0.6409 37 Cl :fxxz -0.0401 0.0102 0.1301 0.1699 0.1634 0.1100 0.1769 38 Cl :fyyz -0.0401 -0.0102 0.1301 0.1699 0.1634 0.1100 0.1769 39 Cl :fzzz -0.0074 -0.0000 0.0296 -0.0601 0.2776 0.0273 -0.0378 40 Cl :fxxz -0.1573 0.0272 0.8852 2.1493 3.2223 0.3033 1.1391 41 Cl :fyyz -0.1573 -0.0272 0.8852 2.1493 3.2223 0.3033 1.1391 42 Cl :fzzz -0.0312 0.0000 0.8452 1.1970 2.7002 -0.1198 1.1568 43 Cl :g500 -0.0171 0.0080 0.0446 -0.0708 -0.0136 0.0493 0.0731 44 Cl :g500 -0.0342 -0.0000 0.0893 -0.1416 -0.0272 0.0987 0.1461 45 Cl :g500 -0.0648 -0.0010 0.0585 -0.0599 0.2757 0.0720 0.1226 46 Cl :g500 -0.0171 -0.0080 0.0446 -0.0708 -0.0136 0.0493 0.0731 47 Cl :g500 -0.0648 0.0010 0.0585 -0.0599 0.2757 0.0720 0.1226 48 Cl :g500 -0.0485 0.0000 0.0299 0.0827 0.3255 0.0179 0.0919 Orbital 15 11 H :dxx 0.2239 12 H :dyy -0.2239 14 H :fxxz 0.0281 15 H :fyyz -0.0281 28 Cl :dxx 0.4360 29 Cl :dyy -0.4360 31 Cl :dxx -0.8902 32 Cl :dyy 0.8902 34 Cl :dxx -0.5205 35 Cl :dyy 0.5205 37 Cl :fxxz 0.0287 38 Cl :fyyz -0.0287 40 Cl :fxxz 0.2092 41 Cl :fyyz -0.2092 43 Cl :g500 0.1470 45 Cl :g500 0.1108 46 Cl :g500 -0.1470 47 Cl :g500 -0.1108 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0040 -0.0253 -0.3865 -0.2184 0.2569 -1.1508 -0.4300 2 H :px 0.0016 0.0218 1.9455 0.1241 -3.7223 6.3955 -0.2040 3 H :px -0.0013 -0.0192 0.2659 -0.7869 -9.9825 2.8329 -1.6335 4 H :dxz -0.0023 -0.0046 0.0101 -0.0319 -0.1193 0.0571 -0.1005 5 H :dxz -0.0011 -0.0000 0.2820 -0.2922 -1.5840 1.0556 -1.0359 6 H :fxxx -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624 7 H :fxyy -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624 8 H :fxzz -0.0011 -0.0046 -0.1352 -0.0873 0.0206 -0.4070 -0.2257 9 Cl :px -0.9683 0.0055 -0.8502 0.1643 0.1403 -2.1645 0.3920 10 Cl :px 0.1058 -0.9853 -3.3953 0.6163 0.6188 -6.7261 1.2698 11 Cl :px -0.0547 -0.0049 4.0654 -0.3135 1.5805 11.3000 -0.7631 12 Cl :px -0.0615 0.0255 -9.3653 1.9615 9.9237 -29.1460 6.1689 13 Cl :px -0.0232 -0.0002 3.0048 -0.2772 0.2910 3.8367 -0.5612 14 Cl :dxz 0.0105 0.0240 0.0580 0.1987 -0.1045 0.0248 -0.7888 15 Cl :dxz -0.0372 -0.0411 0.3714 -0.6843 -2.5467 1.7524 -0.6325 16 Cl :dxz 0.0005 0.0106 0.1403 0.7191 -4.3688 1.3585 0.6394 17 Cl :fxxx 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756 18 Cl :fxyy 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756 19 Cl :fxzz 0.0028 -0.0007 -0.0293 0.0628 0.1949 -0.1006 0.1912 20 Cl :fxxx 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012 21 Cl :fxyy 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012 22 Cl :fxzz 0.0013 -0.0054 1.0192 -0.1650 0.4397 2.9223 -0.5831 23 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442 24 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442 25 Cl :g500 0.0036 0.0053 0.0284 0.0241 -0.0034 0.0484 -0.1920 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.9277 0.0975 0.7857 0.6419 2 H :px -0.0000 7.5637 -0.0566 0.0666 5.1218 3 H :px -0.0000 9.3650 0.0604 4.0988 4.3427 4 H :dxz -0.0000 0.1270 0.0510 0.1715 0.3075 5 H :dxz -0.0000 1.4474 0.2044 3.5819 1.8850 6 H :fxxx 0.0020 -0.3202 0.0171 0.2413 0.2393 7 H :fxyy -0.0060 -0.3202 0.0171 0.2413 0.2393 8 H :fxzz 0.0000 -0.3253 0.0579 0.5233 0.2620 9 Cl :px -0.0000 0.6500 0.9094 -0.5558 0.8360 10 Cl :px -0.0000 2.2182 4.3307 -1.9561 2.7174 11 Cl :px 0.0000 -3.2473 -11.5447 -1.2426 -6.3906 12 Cl :px 0.0000 -11.9795 30.7246 -9.3275 -4.6942 13 Cl :px -0.0000 -0.7241 -2.6635 0.5914 -0.8033 14 Cl :dxz -0.0000 0.0066 0.0575 -0.4422 -0.2986 15 Cl :dxz -0.0000 3.5088 0.1147 4.5007 4.9619 16 Cl :dxz -0.0000 4.2242 -0.0591 0.8159 0.9989 17 Cl :fxxx 0.0206 0.0682 -0.1656 0.1559 0.0750 18 Cl :fxyy -0.0619 0.0682 -0.1656 0.1559 0.0750 19 Cl :fxzz -0.0000 -0.3311 -0.1918 -0.2574 -0.4797 20 Cl :fxxx -0.2167 0.7475 -4.1730 0.9101 0.1987 21 Cl :fxyy 0.6502 0.7475 -4.1730 0.9101 0.1987 22 Cl :fxzz -0.0000 -1.6118 -4.1235 1.3080 -1.1247 23 Cl :g500 0.0025 -0.1196 -0.0000 -0.3113 -0.0680 24 Cl :g500 -0.0074 -0.1196 -0.0000 -0.3113 -0.0680 25 Cl :g500 -0.0000 0.0956 -0.0035 -0.3230 0.1990 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0040 -0.0253 -0.3865 -0.2184 0.2569 -1.1508 -0.4300 2 H :py 0.0016 0.0218 1.9455 0.1241 -3.7223 6.3955 -0.2040 3 H :py -0.0013 -0.0192 0.2659 -0.7869 -9.9825 2.8329 -1.6335 4 H :dyz -0.0023 -0.0046 0.0101 -0.0319 -0.1193 0.0571 -0.1005 5 H :dyz -0.0011 -0.0000 0.2820 -0.2922 -1.5840 1.0556 -1.0359 6 H :fxxy -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624 7 H :fyyy -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624 8 H :fyzz -0.0011 -0.0046 -0.1352 -0.0873 0.0206 -0.4070 -0.2257 9 Cl :py -0.9683 0.0055 -0.8502 0.1643 0.1403 -2.1645 0.3920 10 Cl :py 0.1058 -0.9853 -3.3953 0.6163 0.6188 -6.7261 1.2698 11 Cl :py -0.0547 -0.0049 4.0654 -0.3135 1.5805 11.3000 -0.7631 12 Cl :py -0.0615 0.0255 -9.3653 1.9615 9.9237 -29.1460 6.1689 13 Cl :py -0.0232 -0.0002 3.0048 -0.2772 0.2910 3.8367 -0.5612 14 Cl :dyz 0.0105 0.0240 0.0580 0.1987 -0.1045 0.0248 -0.7888 15 Cl :dyz -0.0372 -0.0411 0.3714 -0.6843 -2.5467 1.7524 -0.6325 16 Cl :dyz 0.0005 0.0106 0.1403 0.7191 -4.3688 1.3585 0.6394 17 Cl :fxxy 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756 18 Cl :fyyy 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756 19 Cl :fyzz 0.0028 -0.0007 -0.0293 0.0628 0.1949 -0.1006 0.1912 20 Cl :fxxy 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012 21 Cl :fyyy 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012 22 Cl :fyzz 0.0013 -0.0054 1.0192 -0.1650 0.4397 2.9223 -0.5831 23 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442 24 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442 25 Cl :g500 0.0036 0.0053 0.0284 0.0241 -0.0034 0.0484 -0.1920 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.9277 0.0975 0.7857 0.6419 2 H :py -0.0000 7.5637 -0.0566 0.0666 5.1218 3 H :py 0.0000 9.3650 0.0604 4.0988 4.3427 4 H :dyz -0.0000 0.1270 0.0510 0.1715 0.3075 5 H :dyz -0.0000 1.4474 0.2044 3.5819 1.8850 6 H :fxxy -0.0060 -0.3202 0.0171 0.2413 0.2393 7 H :fyyy 0.0020 -0.3202 0.0171 0.2413 0.2393 8 H :fyzz 0.0000 -0.3253 0.0579 0.5233 0.2620 9 Cl :py -0.0000 0.6500 0.9094 -0.5558 0.8360 10 Cl :py -0.0000 2.2182 4.3307 -1.9561 2.7174 11 Cl :py 0.0000 -3.2473 -11.5447 -1.2426 -6.3906 12 Cl :py 0.0000 -11.9795 30.7246 -9.3275 -4.6942 13 Cl :py 0.0000 -0.7241 -2.6635 0.5914 -0.8033 14 Cl :dyz -0.0000 0.0066 0.0575 -0.4422 -0.2986 15 Cl :dyz 0.0000 3.5088 0.1147 4.5007 4.9619 16 Cl :dyz 0.0000 4.2242 -0.0591 0.8159 0.9989 17 Cl :fxxy -0.0619 0.0682 -0.1656 0.1559 0.0750 18 Cl :fyyy 0.0206 0.0682 -0.1656 0.1559 0.0750 19 Cl :fyzz -0.0000 -0.3311 -0.1918 -0.2574 -0.4797 20 Cl :fxxy 0.6502 0.7475 -4.1730 0.9101 0.1987 21 Cl :fyyy -0.2167 0.7475 -4.1730 0.9101 0.1987 22 Cl :fyzz -0.0000 -1.6118 -4.1235 1.3080 -1.1247 23 Cl :g500 -0.0074 -0.1196 -0.0000 -0.3113 -0.0680 24 Cl :g500 0.0025 -0.1196 -0.0000 -0.3113 -0.0680 25 Cl :g500 -0.0000 0.0956 -0.0035 -0.3230 0.1990 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0004 -0.0087 -0.0113 0.0390 0.0000 0.0369 -0.0799 2 H :dxy -0.0851 -0.4477 0.6451 3.6739 0.0000 0.2201 -0.6162 3 H :fxyz -0.0129 -0.0562 0.0417 0.4203 0.0000 0.0651 0.0172 4 Cl :dxy 0.1489 -0.8720 -0.2426 -0.3331 0.0000 -0.3767 0.0054 5 Cl :dxy 0.1385 1.7805 0.1582 -1.7086 -0.0000 -2.6476 -0.0317 6 Cl :dxy 0.9769 1.0411 0.1653 -0.3305 0.0000 -0.6161 -0.0028 7 Cl :fxyz -0.0204 -0.0575 -0.0024 0.5672 0.0000 0.1493 0.8922 8 Cl :fxyz -0.0544 -0.4183 1.3338 1.6069 0.0000 0.0446 -0.8471 9 Cl :g500 -0.0161 -0.2941 -0.0705 -0.0094 -0.2887 0.4583 -0.0216 10 Cl :g500 -0.0161 -0.2941 -0.0705 -0.0094 0.2887 0.4583 -0.0216 11 Cl :g500 0.0020 -0.2217 -0.1820 -0.3913 0.0000 0.2416 0.5670 Orbital 8 9 10 1 H :dxy 0.2619 -0.3335 -0.0328 2 H :dxy 3.3610 2.6130 0.3597 3 H :fxyz 0.4692 1.7210 0.1341 4 Cl :dxy -0.0067 0.3002 -7.4791 5 Cl :dxy -1.8565 -5.2225 25.8861 6 Cl :dxy -0.1561 -0.1135 -0.3664 7 Cl :fxyz 1.5945 0.9552 0.1089 8 Cl :fxyz 1.0177 0.7329 0.1245 9 Cl :g500 0.1036 0.3934 -2.6587 10 Cl :g500 0.1036 0.3934 -2.6587 11 Cl :g500 -1.1455 0.1779 -2.7175 Total CPU time used in SIRIUS : 1.77 seconds Total wall time used in SIRIUS : 0.52 seconds Date and time (Linux) : Wed Jan 22 18:03:27 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8162 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.6241 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.1231 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0602 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0602 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -458.8633159442999272 Iter. 1: Coupled cluster CC2 energy : -458.8632948671470899 Iter. 2: Coupled cluster CC2 energy : -458.8638059609240827 Iter. 3: Coupled cluster CC2 energy : -458.8638720428541546 Iter. 4: Coupled cluster CC2 energy : -458.8638665569529849 Iter. 5: Coupled cluster CC2 energy : -458.8638663303106568 Iter. 6: Coupled cluster CC2 energy : -458.8638665336940221 Iter. 7: Coupled cluster CC2 energy : -458.8638665215677293 Iter. 8: Coupled cluster CC2 energy : -458.8638665202574884 CC2 energy converged to within 0.10D-07 is -458.863866520257 Final 2-norm of the CC vector function: 4.51112870D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.6362117133 Total MP2 energy: -458.8633159443 Total CC2 energy: -458.8638665203 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5277870691 14.3618167188 2 0.5657310104 15.3943238832 3 0.5723047857 15.5732054079 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.336079451138744 @@ 1 2 -458.298135509869780 @@ 1 3 -458.291561734591824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6873 % Double Excitation Contribution : 2.3127 % ||T1||/||T2|| : 6.4992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.692993 | | 3 3 | 1 1 | 110 | | 0.692993 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047592 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5260 % Double Excitation Contribution : 3.4740 % ||T1||/||T2|| : 5.2712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.756902 | | 2 2 | 1 1 | 87 | | -0.391725 | | 3 3 | 1 1 | 110 | | -0.391725 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.037942 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.051320 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.051320 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.044101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.196495 Printed all double excitations greater than 0.037277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1179 % Double Excitation Contribution : 3.8821 % ||T1||/||T2|| : 4.9758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.595741 | | 1 1 | 2 2 | 45 | | -0.214649 | | 2 2 | 1 1 | 87 | | 0.520257 | | 3 3 | 1 1 | 110 | | 0.520257 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.059403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196079 Printed all double excitations greater than 0.039406 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4944744220 13.4553334800 2 0.5158179652 14.0361208344 3 0.5307462647 14.4423405280 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.369392098221056 @@ 1 2 -458.348048555021592 @@ 1 3 -458.333120255512085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4276 % Double Excitation Contribution (+/-): 0.2331 % / 0.3392 % ||T1||/||T2|| : 13.1801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.664100 | | 3 3 | 1 1 | 110 | | 0.664100 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.015131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2527 % Double Excitation Contribution (+/-): 0.1835 % / 0.5637 % ||T1||/||T2|| : 11.5248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.690638 | | 3 3 | 1 1 | 110 | | -0.690638 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.035931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4505 % Double Excitation Contribution (+/-): 0.1556 % / 0.3939 % ||T1||/||T2|| : 13.4527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.265333 | | 1 1 | 3 2 | 46 | | 0.219978 | | 2 2 | 2 1 | 88 | | -0.636491 | | 3 3 | 2 1 | 111 | | -0.636491 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 2 1 | 48 1 | (+) 1129 | 0.003290 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004146 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.005343 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | -0.003077 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.003877 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.003650 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.004441 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.004340 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005230 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.003718 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.003745 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004425 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.005259 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.005110 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.008467 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.003427 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.006333 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.003107 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.005401 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003016 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.007611 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | -0.003282 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.003347 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.003969 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.003425 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.003631 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.003205 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003203 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004171 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.003975 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | 0.003259 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.004703 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.002984 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.003441 | | 2 1 2 1 | 5 7 1 2 | 91 50 | (+) 4145 | 0.003206 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.004441 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.004340 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005230 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.003718 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.003745 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004425 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.005259 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.005110 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.008467 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.003427 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.006333 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.003107 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.005401 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003016 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.007611 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | -0.003282 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.003347 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.003969 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.003425 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.003631 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.003205 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003203 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004171 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.003975 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | 0.003259 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.004703 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.002984 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.003441 | | 3 1 3 1 | 5 7 1 2 | 114 50 | (+) 6491 | 0.003206 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.009451 | | 2 2 2 2 | 5 1 1 1 | 91 87 | (-) 4182 | 0.003140 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.004763 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.006986 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.004308 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.006865 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004569 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.004308 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.006865 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.006158 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003484 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.003735 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004121 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.006158 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003484 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.003735 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | 0.003578 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004569 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | 0.003578 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004121 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.009451 | | 3 3 3 3 | 5 1 1 1 | 114 110 | (-) 6551 | 0.003140 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.004763 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003510 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003673 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.004491 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.002972 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.004693 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.009999 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.004559 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.006888 | | 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.003440 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.005128 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.005800 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003066 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004425 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.009999 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.004559 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.006888 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.005128 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.005800 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003341 | | 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.004022 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.009099 | | 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.004022 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.009099 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.003341 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003510 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003673 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.004491 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004425 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.009999 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.004559 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.006888 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.005128 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.005800 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.002972 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.004693 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.009999 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.004559 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.006888 | | 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.003440 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.005128 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.005800 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003066 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.003341 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.002965 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3801396785 10.3441268440 2 0.4601650386 12.5217276649 3 0.5317658236 14.4700841349 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.483726841797250 @@ 2 2 -458.403701481672556 @@ 2 3 -458.332100696688599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0493 % Double Excitation Contribution : 2.9507 % ||T1||/||T2|| : 5.7350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.959076 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.077166 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.034994 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197027 Printed all double excitations greater than 0.034355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2663 % Double Excitation Contribution : 2.7337 % ||T1||/||T2|| : 5.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.903770 | | 1 2 | 3 1 | 49 | | -0.290979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.046954 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.049652 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.058386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.033068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3067 % Double Excitation Contribution : 2.6933 % ||T1||/||T2|| : 6.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.352787 | | 1 2 | 3 1 | 49 | | 0.857298 | | 1 2 | 5 1 | 51 | | 0.242070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.047997 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.035146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197288 Printed all double excitations greater than 0.032823 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3682898726 10.0216772234 2 0.4330675707 11.7843680554 3 0.5112265329 13.9111816042 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.495576647677922 @@ 2 2 -458.430798949551559 @@ 2 3 -458.352639987388216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1666 % Double Excitation Contribution (+/-): 0.2260 % / 0.6075 % ||T1||/||T2|| : 10.9080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.938711 | | 1 2 | 3 1 | 49 | | -0.293040 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.028659 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.020419 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.027301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2992 % Double Excitation Contribution (+/-): 0.1756 % / 0.5252 % ||T1||/||T2|| : 11.9032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.218338 | | 1 2 | 2 1 | 48 | | 0.787009 | | 1 2 | 3 1 | 49 | | -0.448871 | | 1 2 | 5 1 | 51 | | -0.293377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.018789 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.023147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1943 % Double Excitation Contribution (+/-): 0.2112 % / 0.5945 % ||T1||/||T2|| : 11.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.567106 | | 1 2 | 3 1 | 49 | | 0.740236 | | 1 2 | 5 1 | 51 | | 0.211141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.019798 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.022337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017952 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3801396785 10.3441268440 2 0.4601650386 12.5217276649 3 0.5317658236 14.4700841349 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.483726841797193 @@ 3 2 -458.403701481673011 @@ 3 3 -458.332100696686609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0493 % Double Excitation Contribution : 2.9507 % ||T1||/||T2|| : 5.7350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.959076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057281 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.077166 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.034994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197027 Printed all double excitations greater than 0.034355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2663 % Double Excitation Contribution : 2.7337 % ||T1||/||T2|| : 5.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.903770 | | 1 3 | 3 1 | 60 | | -0.290979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.049652 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.046954 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.058386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.033068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3067 % Double Excitation Contribution : 2.6933 % ||T1||/||T2|| : 6.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.352787 | | 1 3 | 3 1 | 60 | | 0.857298 | | 1 3 | 5 1 | 62 | | 0.242070 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.035146 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.047997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197288 Printed all double excitations greater than 0.032823 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3682898726 10.0216772234 2 0.4330675707 11.7843680554 3 0.5112265329 13.9111816042 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.495576647677979 @@ 3 2 -458.430798949550933 @@ 3 3 -458.352639987387818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1666 % Double Excitation Contribution (+/-): 0.2260 % / 0.6075 % ||T1||/||T2|| : 10.9080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.938711 | | 1 3 | 3 1 | 60 | | -0.293040 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.027301 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.028659 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.020419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2992 % Double Excitation Contribution (+/-): 0.1756 % / 0.5252 % ||T1||/||T2|| : 11.9032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.218338 | | 1 3 | 2 1 | 59 | | 0.787009 | | 1 3 | 3 1 | 60 | | -0.448871 | | 1 3 | 5 1 | 62 | | -0.293377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.018789 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.023147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1943 % Double Excitation Contribution (+/-): 0.2112 % / 0.5945 % ||T1||/||T2|| : 11.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.567106 | | 1 3 | 3 1 | 60 | | 0.740236 | | 1 3 | 5 1 | 62 | | 0.211141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.019798 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.022337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017952 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5277871778 14.3618196758 2 0.5313036544 14.4575078721 3 0.5937628562 16.1571092094 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.336079342473681 @@ 4 2 -458.332562865855891 @@ 4 3 -458.270103664067676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1921 % Double Excitation Contribution : 2.8079 % ||T1||/||T2|| : 5.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.691234 | | 3 2 | 1 1 | 23 | | 0.691235 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044715 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050224 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044715 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3321 % Double Excitation Contribution : 2.6679 % ||T1||/||T2|| : 6.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.689612 | | 3 2 | 1 1 | 23 | | -0.689608 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.041993 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.041993 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.041993 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.041993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.032667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6877 % Double Excitation Contribution : 2.3123 % ||T1||/||T2|| : 6.4998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.690498 | | 3 2 | 2 1 | 24 | | 0.690506 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007268 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007268 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009283 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.008740 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009283 | | 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | 0.006570 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.008739 | | 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | -0.006570 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.008348 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.022703 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.011539 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.010284 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.008130 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.012229 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.019415 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.008529 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.011457 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.012149 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.022703 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.010284 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.019414 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.011457 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.012149 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.022702 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.019415 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.010283 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.011457 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.012149 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.008129 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.008348 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.012228 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.022703 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.019414 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.011539 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.008528 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.010283 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.011457 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.012149 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.007345 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008948 | | 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.013026 | | 4 1 2 2 | 3 3 1 1 | 49 49 | 4849 | 0.006611 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.007345 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.008948 | | 4 1 2 2 | 11 14 1 1 | 57 60 | 5957 | -0.006611 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.007345 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.008949 | | 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.013026 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.007539 | | 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.013026 | | 4 1 2 2 | 3 22 1 1 | 49 68 | 6749 | -0.006611 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.007539 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.007292 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.007292 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007539 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007539 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.007345 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008949 | | 1 1 3 2 | 35 14 1 1 | 92 60 | 5992 | -0.006611 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.007292 | | 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.013026 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.007292 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.011716 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.006697 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.006637 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.010847 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.007269 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.012697 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009580 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.007284 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.008872 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.015729 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.007854 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011496 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.009469 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.013045 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008023 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.007016 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.011718 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.006697 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.011776 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.006632 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.006547 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.011776 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.006558 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.009229 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.006632 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.006547 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.013045 | | 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.007103 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.011774 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.006632 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.006547 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.006637 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.011717 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.009970 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.006197 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.006697 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.021235 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.010274 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.012023 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.013045 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010306 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.010029 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008343 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.013045 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011567 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.009229 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.006632 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.006547 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011567 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.006636 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.011717 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.009970 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.006197 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.006697 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.012698 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009580 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.013045 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.015728 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011495 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.009469 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.013045 | | 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.007103 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.006636 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.010846 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.011775 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.006557 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.021236 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.010273 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.012022 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.013045 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.007269 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.007284 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.008872 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010305 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.007853 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.010029 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008343 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.013045 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008023 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.007016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.006082 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5158182002 14.0361272294 2 0.5324972527 14.4899873334 3 0.5653762392 15.3846700686 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.348048320009866 @@ 4 2 -458.331369267580158 @@ 4 3 -458.298490281037118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2527 % Double Excitation Contribution (+/-): 0.1835 % / 0.5637 % ||T1||/||T2|| : 11.5249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.690637 | | 3 2 | 1 1 | 23 | | 0.690636 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019327 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1398 % Double Excitation Contribution (+/-): 0.1953 % / 0.6648 % ||T1||/||T2|| : 10.7358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.696978 | | 3 2 | 1 1 | 23 | | 0.696981 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024053 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4669 % Double Excitation Contribution (+/-): 0.1191 % / 0.4140 % ||T1||/||T2|| : 13.6600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.687970 | | 3 2 | 2 1 | 24 | | 0.687988 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003693 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003693 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004567 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.004273 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004566 | | 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | -0.003111 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.004273 | | 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | 0.003110 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004394 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.006168 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.002975 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.003948 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005102 | | 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003359 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | -0.003654 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004147 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.010528 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.004922 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003182 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004150 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.008169 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.005331 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.005273 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004147 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.010528 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004150 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.008169 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.004922 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.005331 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.005273 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004393 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.006168 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005102 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.002974 | | 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003359 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.003947 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | -0.003654 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003182 | | 4 1 2 2 | 7 1 1 1 | 53 47 | (-) 4653 | -0.003257 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.004789 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004550 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.003958 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.004714 | | 4 1 2 2 | 11 14 1 1 | 57 60 | (-) 5957 | -0.003196 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.004740 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.003958 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.004797 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.004714 | | 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.006262 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.003637 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006376 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.006262 | | 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | 0.003366 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004424 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (-) 6749 | -0.003196 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.003637 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.003874 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (+) 6950 | 0.003098 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.003625 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003398 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003398 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.003625 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004549 | | 1 1 3 2 | 33 18 1 1 | 90 64 | (-) 6390 | 0.003257 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.004788 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.003585 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.005149 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004370 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.006074 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004107 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | -0.003536 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.004641 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.003177 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.003423 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.004235 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006113 | | 4 1 1 1 | 3 8 2 2 | 14 51 | (+) 13414 | 0.003068 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003196 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.003744 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005614 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004639 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | 0.003089 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.003880 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.003388 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005575 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003645 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.003374 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.005733 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.003117 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.004482 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.003268 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.003194 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006398 | | 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | 0.003413 | | 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | 0.003291 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.003860 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (+) 13039 | -0.003212 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005188 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.005746 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.004868 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.003027 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.003300 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.010581 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.003636 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.005501 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004365 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004762 | | 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | -0.003982 | | 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | 0.003346 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004420 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.004482 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.003268 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.003194 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | -0.003412 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004420 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.003586 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (+) 16075 | -0.003212 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005187 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.005746 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.004868 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.003027 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.003299 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005574 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.006073 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.004641 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006398 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004107 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006113 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | 0.003535 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003645 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005614 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (+) 16558 | -0.003068 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004639 | | 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | 0.003290 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.003861 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.005149 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004370 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.003374 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005732 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.003117 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.010580 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.003636 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.005501 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004364 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.003177 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.003423 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.004235 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004762 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003195 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.003743 | | 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | -0.003982 | | 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | 0.003345 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | 0.003089 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.003880 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.003388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199466 Printed all double excitations greater than 0.002920 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -458.8638665202574884 Iter. 1: Coupled cluster CCSD energy : -458.8777376765987128 Iter. 2: Coupled cluster CCSD energy : -458.8817985775306170 Iter. 3: Coupled cluster CCSD energy : -458.8817960971699108 Iter. 4: Coupled cluster CCSD energy : -458.8817790842935551 Iter. 5: Coupled cluster CCSD energy : -458.8817781181579676 Iter. 6: Coupled cluster CCSD energy : -458.8817779917361577 Iter. 7: Coupled cluster CCSD energy : -458.8817784033871590 Iter. 8: Coupled cluster CCSD energy : -458.8817783854692038 Iter. 9: Coupled cluster CCSD energy : -458.8817783816422775 CCSD energy converged to within 0.10D-07 is -458.881778381642 Final 2-norm of the CC vector function: 3.21018688D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.6362117133 Total RSTAR energy: -458.8638665203 Total CCSD energy: -458.8817783816 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5248910006 14.2830106853 2 0.5602939873 15.2463749580 3 0.5689529773 15.4819980616 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.356887381056424 @@ 1 2 -458.321484394375943 @@ 1 3 -458.312825404384910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8031 % Double Excitation Contribution : 3.1969 % ||T1||/||T2|| : 5.5027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.689489 | | 3 3 | 1 1 | 110 | | 0.689489 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.053465 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.053465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3869 % Double Excitation Contribution : 5.6131 % ||T1||/||T2|| : 4.1007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.883534 | | 1 1 | 3 2 | 46 | | -0.204862 | | 2 2 | 1 1 | 87 | | -0.202029 | | 3 3 | 1 1 | 110 | | -0.202029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.052947 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.057743 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.052190 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.057743 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.052190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194306 Printed all double excitations greater than 0.047384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4155 % Double Excitation Contribution : 4.5845 % ||T1||/||T2|| : 4.5621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.320975 | | 1 1 | 2 2 | 45 | | -0.287408 | | 2 2 | 1 1 | 87 | | 0.612898 | | 3 3 | 1 1 | 110 | | 0.612898 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047780 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.069209 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195362 Printed all double excitations greater than 0.042823 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4933431304 13.4245494675 2 0.5138910667 13.9836872593 3 0.5276737036 14.3587318859 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.388435251283397 @@ 1 2 -458.367887314894460 @@ 1 3 -458.354104678051613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2797 % Double Excitation Contribution (+/-): 0.2731 % / 0.4472 % ||T1||/||T2|| : 11.7403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.661132 | | 3 3 | 1 1 | 110 | | 0.661132 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.031577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0585 % Double Excitation Contribution (+/-): 0.1705 % / 0.7709 % ||T1||/||T2|| : 10.2576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.688736 | | 3 3 | 1 1 | 110 | | -0.688736 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.039661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2215 % Double Excitation Contribution (+/-): 0.1689 % / 0.6096 % ||T1||/||T2|| : 11.2894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.292288 | | 1 1 | 3 2 | 46 | | 0.233250 | | 2 2 | 2 1 | 88 | | -0.626222 | | 3 3 | 2 1 | 111 | | -0.626222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004360 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.006885 | | 1 1 1 1 | 5 1 2 2 | 48 44 | (-) 1172 | -0.003959 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.005283 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.004467 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.004466 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.005627 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004959 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005349 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004898 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004156 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.006580 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | -0.003679 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.005404 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.009849 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.003718 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.008738 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006680 | | 2 1 2 1 | 5 1 1 2 | 91 44 | (-) 4139 | -0.004283 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.009422 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.004537 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.007316 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.003650 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.004276 | | 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | -0.003706 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.004735 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005181 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004605 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | 0.003718 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.005695 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.003776 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.004466 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.005627 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004959 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005349 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004898 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004156 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.006580 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | -0.003679 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.005404 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.009849 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.003718 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.008738 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006680 | | 3 1 3 1 | 5 1 1 2 | 114 44 | (-) 6485 | -0.004283 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.009422 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.004537 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.007316 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.003650 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.004276 | | 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | -0.003706 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.004735 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005181 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004605 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | 0.003718 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.005695 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.003776 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.011972 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.005650 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.007780 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005367 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007615 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004325 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005367 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007615 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.006707 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003560 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.003896 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004461 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.006707 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003560 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.003896 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | 0.003607 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004325 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | 0.003607 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004461 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.011972 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.005650 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005441 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003798 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005683 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.012097 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.003826 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.006058 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.009487 | | 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004004 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.006694 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.006907 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003860 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004156 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.012097 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.006058 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.009487 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.006694 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.006907 | | 1 1 2 2 | 4 1 1 1 | 50 47 | (-) 10050 | -0.004225 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.004225 | | 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.004427 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.009459 | | 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.004427 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.009459 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005441 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004156 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.012097 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.006058 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.009487 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.006694 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.006907 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003798 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005683 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.012097 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.003826 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.006058 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.009487 | | 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004004 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.006694 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.006907 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003860 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.004225 | | 1 1 3 3 | 4 1 1 1 | 61 58 | (-) 15716 | 0.004225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.003529 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3791798678 10.3180090685 2 0.4575608778 12.4508648464 3 0.5283041364 14.3758868350 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.502598513801672 @@ 2 2 -458.424217503799468 @@ 2 3 -458.353474245254233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3307 % Double Excitation Contribution : 3.6693 % ||T1||/||T2|| : 5.1238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.953063 | | 1 2 | 3 1 | 49 | | -0.198559 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.081693 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.040915 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.056937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196296 Printed all double excitations greater than 0.038311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3202 % Double Excitation Contribution : 3.6798 % ||T1||/||T2|| : 5.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.893531 | | 1 2 | 3 1 | 49 | | -0.297598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.046974 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.053007 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.063119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.196286 Printed all double excitations greater than 0.038365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2249 % Double Excitation Contribution : 3.7751 % ||T1||/||T2|| : 5.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.362826 | | 1 2 | 3 1 | 49 | | 0.844008 | | 1 2 | 5 1 | 51 | | 0.244682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.055480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.196189 Printed all double excitations greater than 0.038859 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3671488490 9.9906283924 2 0.4309955654 11.7279859225 3 0.5089664483 13.8496815736 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.514629532642630 @@ 2 2 -458.450782816258027 @@ 2 3 -458.372811933381001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0046 % Double Excitation Contribution (+/-): 0.2137 % / 0.7817 % ||T1||/||T2|| : 9.9731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.934421 | | 1 2 | 3 1 | 49 | | -0.302056 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030780 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.028188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1036 % Double Excitation Contribution (+/-): 0.1707 % / 0.7257 % ||T1||/||T2|| : 10.5147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.227191 | | 1 2 | 2 1 | 48 | | 0.781780 | | 1 2 | 3 1 | 49 | | -0.448533 | | 1 2 | 5 1 | 51 | | -0.298520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.019412 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.025565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9839 % Double Excitation Contribution (+/-): 0.2045 % / 0.8116 % ||T1||/||T2|| : 9.8701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.570008 | | 1 2 | 3 1 | 49 | | 0.734661 | | 1 2 | 5 1 | 51 | | 0.214429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.020759 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.024027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020160 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3791798678 10.3180090685 2 0.4575608778 12.4508648465 3 0.5283041364 14.3758868350 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.502598513800592 @@ 3 2 -458.424217503796740 @@ 3 3 -458.353474245252926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3307 % Double Excitation Contribution : 3.6693 % ||T1||/||T2|| : 5.1238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.953063 | | 1 3 | 3 1 | 60 | | -0.198559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.056937 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.081693 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.040915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196296 Printed all double excitations greater than 0.038311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3202 % Double Excitation Contribution : 3.6798 % ||T1||/||T2|| : 5.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.893531 | | 1 3 | 3 1 | 60 | | -0.297598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.053007 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.046974 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.063119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.196286 Printed all double excitations greater than 0.038365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2249 % Double Excitation Contribution : 3.7751 % ||T1||/||T2|| : 5.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.362826 | | 1 3 | 3 1 | 60 | | 0.844008 | | 1 3 | 5 1 | 62 | | 0.244682 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.055480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.196189 Printed all double excitations greater than 0.038859 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3671488490 9.9906283924 2 0.4309955654 11.7279859225 3 0.5089664483 13.8496815735 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.514629532641436 @@ 3 2 -458.450782816255980 @@ 3 3 -458.372811933384526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0046 % Double Excitation Contribution (+/-): 0.2137 % / 0.7817 % ||T1||/||T2|| : 9.9731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.934421 | | 1 3 | 3 1 | 60 | | -0.302056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.028188 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1036 % Double Excitation Contribution (+/-): 0.1707 % / 0.7257 % ||T1||/||T2|| : 10.5147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.227191 | | 1 3 | 2 1 | 59 | | 0.781780 | | 1 3 | 3 1 | 60 | | -0.448533 | | 1 3 | 5 1 | 62 | | -0.298520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.019412 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.025565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9839 % Double Excitation Contribution (+/-): 0.2045 % / 0.8116 % ||T1||/||T2|| : 9.8701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.570008 | | 1 3 | 3 1 | 60 | | 0.734661 | | 1 3 | 5 1 | 62 | | 0.214429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.020759 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.024027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020160 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5248911382 14.2830144288 2 0.5284512251 14.3798893220 3 0.5876608914 15.9910663014 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.356887243485176 @@ 4 2 -458.353327156558748 @@ 4 3 -458.294117490230008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1782 % Double Excitation Contribution : 3.8218 % ||T1||/||T2|| : 5.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687260 | | 3 2 | 1 1 | 23 | | 0.687260 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.048816 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.057768 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.048816 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.057768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196141 Printed all double excitations greater than 0.039099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3801 % Double Excitation Contribution : 3.6199 % ||T1||/||T2|| : 5.1599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.685273 | | 3 2 | 1 1 | 23 | | -0.685273 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.045831 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.045831 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.045831 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.045831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3498 % Double Excitation Contribution : 3.6502 % ||T1||/||T2|| : 5.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.684954 | | 3 2 | 2 1 | 24 | | 0.684960 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.008524 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010042 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.008524 | | 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | 0.008014 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010042 | | 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | -0.008014 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.010085 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.027301 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.015079 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008131 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.013678 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011197 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.016279 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.026385 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.013233 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.015197 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.014181 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027301 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.013678 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.026385 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.015197 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.014180 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027301 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.026385 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.013678 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.015197 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.014181 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011197 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.010085 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.016279 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.027301 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.026385 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.015079 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.013233 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008131 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.013678 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.015197 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.014180 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.010018 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013215 | | 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.015268 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.010018 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.013215 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.010018 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.013215 | | 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.015268 | | 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.015268 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.008683 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.008683 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.010018 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013215 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.008683 | | 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.015268 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.008683 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.017113 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010087 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014066 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.008490 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.010971 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.013483 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009621 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.009747 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.017891 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011707 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.009835 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018322 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008610 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.007684 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.017113 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010087 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.019924 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.010702 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.007808 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.019924 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.011739 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011232 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.010702 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.007808 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018322 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.019924 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.010702 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.007808 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010264 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017113 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.013453 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008227 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010087 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.029135 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.014438 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014810 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018322 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.009899 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008162 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008384 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018322 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013047 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011232 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.010702 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.007808 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013047 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.017113 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.013453 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008227 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010087 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.013483 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009621 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018322 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.017891 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011707 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.009835 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018322 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010264 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014065 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.008490 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.019924 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.011739 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.029135 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.014437 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014810 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018322 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.010971 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.009747 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.009899 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008162 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008384 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018322 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008610 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.007684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196316 Printed all double excitations greater than 0.007642 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5138912453 13.9836921184 2 0.5291356465 14.3985133761 3 0.5616698042 15.2838128412 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.367887136328136 @@ 4 2 -458.352642735140705 @@ 4 3 -458.320108577444614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0586 % Double Excitation Contribution (+/-): 0.1706 % / 0.7708 % ||T1||/||T2|| : 10.2579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.688735 | | 3 2 | 1 1 | 23 | | 0.688735 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.021662 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.021662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8791 % Double Excitation Contribution (+/-): 0.1861 % / 0.9348 % ||T1||/||T2|| : 9.3923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.695736 | | 3 2 | 1 1 | 23 | | 0.695736 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.027766 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.027766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2231 % Double Excitation Contribution (+/-): 0.1241 % / 0.6528 % ||T1||/||T2|| : 11.3011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.686446 | | 3 2 | 2 1 | 24 | | 0.686450 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003872 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003872 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004691 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005184 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004691 | | 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | -0.003819 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005184 | | 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | 0.003819 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003693 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005024 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.006744 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.003980 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004792 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005414 | | 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003595 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | -0.003595 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.003929 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.013613 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.006877 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003784 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004562 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.012264 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.007473 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006594 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.003929 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.013613 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004562 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.012264 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.006877 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.007473 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006594 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003693 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005024 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.006744 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005414 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.003980 | | 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003595 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004792 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | -0.003595 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003784 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005222 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004748 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.005714 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007097 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.004949 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.005714 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.003833 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.005623 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007097 | | 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.007747 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.003960 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006251 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.007747 | | 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | 0.003662 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004726 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.003960 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004028 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004446 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004446 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004748 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005222 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.003879 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006792 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004725 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.004377 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003528 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.007061 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004413 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.004909 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.003739 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.004923 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006730 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.003681 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005870 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005024 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004520 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.003947 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.004674 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.003643 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003715 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004008 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010207 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.005906 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005566 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.005441 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004093 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009270 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004311 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005299 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.008810 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.006788 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004118 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005134 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014558 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004877 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.006963 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005884 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004949 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003687 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004735 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005566 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.005441 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004093 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004735 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.003879 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.003643 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005298 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008810 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.006788 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004118 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005134 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.004674 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.007061 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.004909 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009270 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004413 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006730 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003715 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005870 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005024 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004310 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006792 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004725 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.004377 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004008 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010207 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.005906 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014558 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004877 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.006963 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005884 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003528 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.003739 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.004923 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004949 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.003681 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003687 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004520 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.003947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.003526 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -458.8817783816422775 Iter. 1: Coupled cluster CC3 energy : -458.8902342588523879 Iter. 2: Coupled cluster CC3 energy : -458.8907111258069449 Iter. 3: Coupled cluster CC3 energy : -458.8908127866643554 Iter. 4: Coupled cluster CC3 energy : -458.8908143381821674 Iter. 5: Coupled cluster CC3 energy : -458.8908124945956502 Iter. 6: Coupled cluster CC3 energy : -458.8908128204463424 Iter. 7: Coupled cluster CC3 energy : -458.8908128858430473 Iter. 8: Coupled cluster CC3 energy : -458.8908128915185785 CC3 energy converged to within 0.10D-07 is -458.890812891519 Final 2-norm of the CC vector function: 4.85682256D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.6362117133 Total RSTAR energy: -458.8817783816 Total CC3 energy: -458.8908128915 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.568953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5230504437 14.2329265847 2 0.5571014369 15.1595012422 3 0.5655435288 15.3892222494 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.367762447817825 @@ 1 2 -458.333711454663671 @@ 1 3 -458.325269362726715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2683 % Double Excitation Contribution : 3.7317 % ||T1||/||T2|| : 5.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.687701 | | 3 3 | 1 1 | 110 | | 0.687701 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059445 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8640 % Double Excitation Contribution : 7.1360 % ||T1||/||T2|| : 3.6074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.887967 | | 1 1 | 3 2 | 46 | | -0.202056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.061537 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070021 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.060761 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070021 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.060761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.192732 Printed all double excitations greater than 0.053427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4512 % Double Excitation Contribution : 5.5488 % ||T1||/||T2|| : 4.1258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.268143 | | 1 1 | 2 2 | 45 | | -0.284790 | | 2 2 | 1 1 | 87 | | 0.622233 | | 3 3 | 1 1 | 110 | | 0.622233 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.054944 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.084504 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194372 Printed all double excitations greater than 0.047112 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= 0.565544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523052 14.232964 2 0.557103 15.159541 3 0.565544 15.389232 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.325268991510143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2683 % Double Excitation Contribution : 3.7317 % ||T1||/||T2|| : 5.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.687701 | | 3 3 | 1 1 | 110 | | 0.687701 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059445 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8641 % Double Excitation Contribution : 7.1359 % ||T1||/||T2|| : 3.6075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.887956 | | 1 1 | 3 2 | 46 | | -0.202056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.061537 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070020 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.060760 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070020 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.060760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.192732 Printed all double excitations greater than 0.053426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4509 % Double Excitation Contribution : 5.5491 % ||T1||/||T2|| : 4.1256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.268224 | | 1 1 | 2 2 | 45 | | -0.284780 | | 2 2 | 1 1 | 87 | | 0.622217 | | 3 3 | 1 1 | 110 | | 0.622217 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.054943 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.084502 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194372 Printed all double excitations greater than 0.047113 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= 0.557103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523064 14.233289 2 0.557118 15.159961 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.333694545001606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2707 % Double Excitation Contribution : 3.7293 % ||T1||/||T2|| : 5.0808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.687710 | | 3 3 | 1 1 | 110 | | 0.687710 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059415 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196235 Printed all double excitations greater than 0.038623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8707 % Double Excitation Contribution : 7.1293 % ||T1||/||T2|| : 3.6092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.887996 | | 1 1 | 3 2 | 46 | | -0.202046 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.061503 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.069954 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.060727 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.069954 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.060727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.192739 Printed all double excitations greater than 0.053402 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523103 14.234353 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.367710045759907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2778 % Double Excitation Contribution : 3.7222 % ||T1||/||T2|| : 5.0858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.687737 | | 3 3 | 1 1 | 110 | | 0.687737 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059326 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038586 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.527674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4927726375 13.4090255682 2 0.5125283999 13.9466072094 3 0.5272563301 14.3473745765 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.398040253982174 @@ 1 2 -458.378284491575187 @@ 1 3 -458.363556561381870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1549 % Double Excitation Contribution (+/-): 0.3411 % / 0.5039 % ||T1||/||T2|| : 10.8322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.661835 | | 3 3 | 1 1 | 110 | | 0.661835 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8755 % Double Excitation Contribution (+/-): 0.2045 % / 0.9200 % ||T1||/||T2|| : 9.3769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.688759 | | 3 3 | 1 1 | 110 | | -0.688759 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0812 % Double Excitation Contribution (+/-): 0.1971 % / 0.7216 % ||T1||/||T2|| : 10.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.320719 | | 1 1 | 3 2 | 46 | | 0.243156 | | 2 2 | 2 1 | 88 | | -0.618438 | | 3 3 | 2 1 | 111 | | -0.618438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 2 1 | 48 1 | (+) 1129 | 0.004141 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005309 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008743 | | 1 1 1 1 | 5 1 2 2 | 48 44 | (-) 1172 | -0.005059 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.006130 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.005215 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.005146 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.006120 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005472 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005996 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.005165 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004400 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.006975 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.007434 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.012901 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.004551 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.011042 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.004056 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.007872 | | 2 1 2 1 | 5 1 1 2 | 91 44 | (-) 4139 | -0.004774 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.010957 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.005414 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.008197 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.003921 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.004574 | | 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | -0.004101 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.004974 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005322 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004865 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006337 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.004251 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.005146 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.006120 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005472 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005996 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.005165 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004400 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.006975 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.007434 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.012901 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.004551 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.011042 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.004056 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.007872 | | 3 1 3 1 | 5 1 1 2 | 114 44 | (-) 6485 | -0.004774 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.010957 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.005414 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.008197 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.003921 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.004574 | | 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | -0.004101 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.004974 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005322 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004865 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006337 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.004251 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.012957 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.005839 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008567 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006280 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008613 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004472 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006280 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008613 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007173 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003840 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004147 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004596 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007173 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003840 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004147 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004472 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004596 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.012957 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.005839 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005592 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004002 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006162 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.012780 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.003965 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.006196 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.010033 | | 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004293 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.006847 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.007141 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003953 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004400 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.012780 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.006196 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.010033 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.006847 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.007141 | | 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.003954 | | 1 1 2 2 | 4 1 1 1 | 50 47 | (-) 10050 | -0.005837 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.005837 | | 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.004530 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.009868 | | 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.004530 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.009868 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005592 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004400 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.012780 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.006196 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.010033 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.006847 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.007141 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004002 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006162 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.012780 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.003965 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.006196 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.010033 | | 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004293 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.006847 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.007141 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003953 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.005837 | | 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.003954 | | 1 1 3 3 | 4 1 1 1 | 61 58 | (-) 15716 | 0.005837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.003834 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= 0.527256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492773 13.409023 2 0.512528 13.946604 3 0.527256 14.347375 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.363556552478940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1549 % Double Excitation Contribution (+/-): 0.3411 % / 0.5039 % ||T1||/||T2|| : 10.8322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.661835 | | 3 3 | 1 1 | 110 | | 0.661835 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8755 % Double Excitation Contribution (+/-): 0.2045 % / 0.9200 % ||T1||/||T2|| : 9.3769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.688759 | | 3 3 | 1 1 | 110 | | -0.688759 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0812 % Double Excitation Contribution (+/-): 0.1971 % / 0.7216 % ||T1||/||T2|| : 10.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.320719 | | 1 1 | 3 2 | 46 | | 0.243156 | | 2 2 | 2 1 | 88 | | -0.618439 | | 3 3 | 2 1 | 111 | | -0.618439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 2 1 | 48 1 | (+) 1129 | 0.004141 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005309 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008743 | | 1 1 1 1 | 5 1 2 2 | 48 44 | (-) 1172 | -0.005059 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.006130 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.005215 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.005146 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.006120 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005472 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005996 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.005165 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004400 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.006975 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.007434 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.012901 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.004551 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.011042 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.004056 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.007872 | | 2 1 2 1 | 5 1 1 2 | 91 44 | (-) 4139 | -0.004774 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.010957 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.005414 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.008197 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.003921 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.004574 | | 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | -0.004101 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.004974 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005322 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004865 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006337 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.004251 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.005146 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.006120 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005472 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005996 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.005165 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004400 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.006975 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.007434 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.012901 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.004551 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.011042 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.004056 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.007872 | | 3 1 3 1 | 5 1 1 2 | 114 44 | (-) 6485 | -0.004774 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.010957 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.005414 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.008197 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.003921 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.004574 | | 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | -0.004101 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.004974 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005322 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004865 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006337 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.004251 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.012957 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.005839 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008567 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006280 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008613 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004472 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006280 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008613 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007173 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003840 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004147 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004596 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007173 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003840 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004147 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004472 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004596 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.012957 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.005839 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005592 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004002 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006162 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.012780 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.003965 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.006196 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.010033 | | 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004293 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.006847 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.007141 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003953 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004400 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.012780 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.006196 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.010033 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.006847 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.007141 | | 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.003954 | | 1 1 2 2 | 4 1 1 1 | 50 47 | (-) 10050 | -0.005837 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.005837 | | 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.004530 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.009868 | | 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.004530 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.009868 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005592 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004400 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.012780 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.006196 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.010033 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.006847 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.007141 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004002 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006162 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.012780 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.003965 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.006196 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.010033 | | 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004293 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.006847 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.007141 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003953 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.005837 | | 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.003954 | | 1 1 3 3 | 4 1 1 1 | 61 58 | (-) 15716 | 0.005837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.003834 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= 0.512528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492769 13.408930 2 0.512524 13.946486 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.378288951535865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1549 % Double Excitation Contribution (+/-): 0.3411 % / 0.5039 % ||T1||/||T2|| : 10.8322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.661835 | | 3 3 | 1 1 | 110 | | 0.661835 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8755 % Double Excitation Contribution (+/-): 0.2045 % / 0.9200 % ||T1||/||T2|| : 9.3769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.688759 | | 3 3 | 1 1 | 110 | | -0.688759 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021209 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.492769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492793 13.409577 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.398019995998254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1565 % Double Excitation Contribution (+/-): 0.3403 % / 0.5032 % ||T1||/||T2|| : 10.8422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.661844 | | 3 3 | 1 1 | 110 | | 0.661844 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018369 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.528304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3770398116 10.2597751764 2 0.4557355548 12.4011952810 3 0.5266542291 14.3309905731 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.513773079899067 @@ 2 2 -458.435077336674112 @@ 2 3 -458.364158662445732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5780 % Double Excitation Contribution : 4.4220 % ||T1||/||T2|| : 4.6491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.949595 | | 1 2 | 3 1 | 49 | | -0.196868 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.093027 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.043371 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195528 Printed all double excitations greater than 0.042057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6809 % Double Excitation Contribution : 4.3191 % ||T1||/||T2|| : 4.7067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.893244 | | 1 2 | 3 1 | 49 | | -0.292368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.055993 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.060532 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.071177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6090 % Double Excitation Contribution : 4.3910 % ||T1||/||T2|| : 4.6663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.354389 | | 1 2 | 3 1 | 49 | | 0.844012 | | 1 2 | 5 1 | 51 | | 0.244286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.062012 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.041945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041909 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= 0.526654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377040 10.259793 2 0.455737 12.401223 3 0.526655 14.331018 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.364157657424187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5780 % Double Excitation Contribution : 4.4220 % ||T1||/||T2|| : 4.6491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.949595 | | 1 2 | 3 1 | 49 | | -0.196866 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.093027 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.043371 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195528 Printed all double excitations greater than 0.042057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6809 % Double Excitation Contribution : 4.3191 % ||T1||/||T2|| : 4.7067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.893245 | | 1 2 | 3 1 | 49 | | -0.292366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.055993 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.060533 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.071178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6090 % Double Excitation Contribution : 4.3910 % ||T1||/||T2|| : 4.6663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.354384 | | 1 2 | 3 1 | 49 | | 0.844014 | | 1 2 | 5 1 | 51 | | 0.244287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.062013 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.041944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041909 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= 0.455737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377114 10.261801 2 0.455814 12.403325 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.434999066666137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6022 % Double Excitation Contribution : 4.3978 % ||T1||/||T2|| : 4.6624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.949729 | | 1 2 | 3 1 | 49 | | -0.196851 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092620 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.043312 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6994 % Double Excitation Contribution : 4.3006 % ||T1||/||T2|| : 4.7173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.893365 | | 1 2 | 3 1 | 49 | | -0.292352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.055695 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.060301 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.070917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041476 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377193 10.263954 Converged root to diff. -0.000079 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.513619512431490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6266 % Double Excitation Contribution : 4.3734 % ||T1||/||T2|| : 4.6760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.949860 | | 1 2 | 3 1 | 49 | | -0.196846 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092211 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.043251 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195578 Printed all double excitations greater than 0.041825 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.508966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3656747200 9.9505153019 2 0.4300637104 11.7026288597 3 0.5076614121 13.8141697344 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.525138171515039 @@ 2 2 -458.460749181074050 @@ 2 3 -458.383151479377204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7891 % Double Excitation Contribution (+/-): 0.2705 % / 0.9404 % ||T1||/||T2|| : 9.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.934951 | | 1 2 | 3 1 | 49 | | -0.297983 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.035271 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023930 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9409 % Double Excitation Contribution (+/-): 0.2085 % / 0.8506 % ||T1||/||T2|| : 9.6653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.218935 | | 1 2 | 2 1 | 48 | | 0.786865 | | 1 2 | 3 1 | 49 | | -0.444988 | | 1 2 | 5 1 | 51 | | -0.295154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023052 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7788 % Double Excitation Contribution (+/-): 0.2560 % / 0.9652 % ||T1||/||T2|| : 8.9937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.563111 | | 1 2 | 3 1 | 49 | | 0.738661 | | 1 2 | 5 1 | 51 | | 0.216066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.024461 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.027312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022102 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= 0.507661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365674 9.950492 2 0.430063 11.702621 3 0.507661 13.814152 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.383152140800462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7891 % Double Excitation Contribution (+/-): 0.2705 % / 0.9404 % ||T1||/||T2|| : 9.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.934953 | | 1 2 | 3 1 | 49 | | -0.297979 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.035271 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023930 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9409 % Double Excitation Contribution (+/-): 0.2085 % / 0.8506 % ||T1||/||T2|| : 9.6653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.218927 | | 1 2 | 2 1 | 48 | | 0.786868 | | 1 2 | 3 1 | 49 | | -0.444987 | | 1 2 | 5 1 | 51 | | -0.295153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023052 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7788 % Double Excitation Contribution (+/-): 0.2560 % / 0.9652 % ||T1||/||T2|| : 8.9937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.563105 | | 1 2 | 3 1 | 49 | | 0.738664 | | 1 2 | 5 1 | 51 | | 0.216068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.024461 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.027312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022102 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= 0.430063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365741 9.952308 2 0.430130 11.704425 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.460683159146242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7961 % Double Excitation Contribution (+/-): 0.2686 % / 0.9353 % ||T1||/||T2|| : 9.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.935014 | | 1 2 | 3 1 | 49 | | -0.297927 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.035111 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023774 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9455 % Double Excitation Contribution (+/-): 0.2073 % / 0.8471 % ||T1||/||T2|| : 9.6869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.218929 | | 1 2 | 2 1 | 48 | | 0.786930 | | 1 2 | 3 1 | 49 | | -0.444969 | | 1 2 | 5 1 | 51 | | -0.295111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.022944 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020537 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365796 9.953806 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.525017231592926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8019 % Double Excitation Contribution (+/-): 0.2670 % / 0.9310 % ||T1||/||T2|| : 9.0812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.935056 | | 1 2 | 3 1 | 49 | | -0.297908 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.034970 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023627 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021891 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.528304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3770398116 10.2597751765 2 0.4557355548 12.4011952811 3 0.5266542291 14.3309905732 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.513773079895714 @@ 3 2 -458.435077336670474 @@ 3 3 -458.364158662442890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5780 % Double Excitation Contribution : 4.4220 % ||T1||/||T2|| : 4.6491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.949595 | | 1 3 | 3 1 | 60 | | -0.196868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068227 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.093027 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.043371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195528 Printed all double excitations greater than 0.042057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6809 % Double Excitation Contribution : 4.3191 % ||T1||/||T2|| : 4.7067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.893244 | | 1 3 | 3 1 | 60 | | -0.292368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.060532 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.055993 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.071177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6090 % Double Excitation Contribution : 4.3910 % ||T1||/||T2|| : 4.6663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.354389 | | 1 3 | 3 1 | 60 | | 0.844012 | | 1 3 | 5 1 | 62 | | 0.244286 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.041945 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.062012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041909 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= 0.526654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377040 10.259793 2 0.455737 12.401223 3 0.526655 14.331018 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.364157657421629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5780 % Double Excitation Contribution : 4.4220 % ||T1||/||T2|| : 4.6491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.949595 | | 1 3 | 3 1 | 60 | | -0.196866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068227 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.093027 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.043371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195528 Printed all double excitations greater than 0.042057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6809 % Double Excitation Contribution : 4.3191 % ||T1||/||T2|| : 4.7067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.893245 | | 1 3 | 3 1 | 60 | | -0.292366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.060533 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.055993 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.071178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6090 % Double Excitation Contribution : 4.3910 % ||T1||/||T2|| : 4.6663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.354384 | | 1 3 | 3 1 | 60 | | 0.844014 | | 1 3 | 5 1 | 62 | | 0.244287 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.041944 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.062013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041909 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= 0.455737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377114 10.261801 2 0.455814 12.403325 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.434999066662272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6022 % Double Excitation Contribution : 4.3978 % ||T1||/||T2|| : 4.6624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.949729 | | 1 3 | 3 1 | 60 | | -0.196851 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067816 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092620 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.043312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6994 % Double Excitation Contribution : 4.3006 % ||T1||/||T2|| : 4.7173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.893365 | | 1 3 | 3 1 | 60 | | -0.292352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.060301 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.055695 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.070917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041476 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377193 10.263954 Converged root to diff. -0.000079 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.513619512428079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6266 % Double Excitation Contribution : 4.3734 % ||T1||/||T2|| : 4.6760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.949860 | | 1 3 | 3 1 | 60 | | -0.196846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067401 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092211 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.043251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195578 Printed all double excitations greater than 0.041825 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.508966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3656747200 9.9505153020 2 0.4300637104 11.7026288598 3 0.5076614121 13.8141697344 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.525138171511969 @@ 3 2 -458.460749181070753 @@ 3 3 -458.383151479374362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7891 % Double Excitation Contribution (+/-): 0.2705 % / 0.9404 % ||T1||/||T2|| : 9.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.934951 | | 1 3 | 3 1 | 60 | | -0.297983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033690 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.035271 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9409 % Double Excitation Contribution (+/-): 0.2085 % / 0.8506 % ||T1||/||T2|| : 9.6653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.218935 | | 1 3 | 2 1 | 59 | | 0.786865 | | 1 3 | 3 1 | 60 | | -0.444988 | | 1 3 | 5 1 | 62 | | -0.295154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023052 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7788 % Double Excitation Contribution (+/-): 0.2560 % / 0.9652 % ||T1||/||T2|| : 8.9937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.563111 | | 1 3 | 3 1 | 60 | | 0.738661 | | 1 3 | 5 1 | 62 | | 0.216066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.024461 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.027312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022102 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= 0.507661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365674 9.950492 2 0.430063 11.702621 3 0.507661 13.814152 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.383152140797222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7891 % Double Excitation Contribution (+/-): 0.2705 % / 0.9404 % ||T1||/||T2|| : 9.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.934953 | | 1 3 | 3 1 | 60 | | -0.297979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033690 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.035271 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9409 % Double Excitation Contribution (+/-): 0.2085 % / 0.8506 % ||T1||/||T2|| : 9.6653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.218927 | | 1 3 | 2 1 | 59 | | 0.786868 | | 1 3 | 3 1 | 60 | | -0.444987 | | 1 3 | 5 1 | 62 | | -0.295153 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023052 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7788 % Double Excitation Contribution (+/-): 0.2560 % / 0.9652 % ||T1||/||T2|| : 8.9937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.563105 | | 1 3 | 3 1 | 60 | | 0.738664 | | 1 3 | 5 1 | 62 | | 0.216068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.024461 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.027312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022102 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= 0.430063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365741 9.952308 2 0.430130 11.704425 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.460683159144196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7961 % Double Excitation Contribution (+/-): 0.2686 % / 0.9353 % ||T1||/||T2|| : 9.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.935014 | | 1 3 | 3 1 | 60 | | -0.297927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033501 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.035111 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9455 % Double Excitation Contribution (+/-): 0.2073 % / 0.8471 % ||T1||/||T2|| : 9.6869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.218929 | | 1 3 | 2 1 | 59 | | 0.786930 | | 1 3 | 3 1 | 60 | | -0.444969 | | 1 3 | 5 1 | 62 | | -0.295111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.022944 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020537 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365796 9.953806 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.525017231589629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8019 % Double Excitation Contribution (+/-): 0.2670 % / 0.9310 % ||T1||/||T2|| : 9.0812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.935056 | | 1 3 | 3 1 | 60 | | -0.297908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033330 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.034970 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021891 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.587661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5230293996 14.2323539460 2 0.5265968627 14.3294295543 3 0.5868257697 15.9683414826 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.367783491903822 @@ 4 2 -458.364216028833425 @@ 4 3 -458.303987121855585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4971 % Double Excitation Contribution : 4.5029 % ||T1||/||T2|| : 4.6052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684940 | | 3 2 | 1 1 | 23 | | 0.684940 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055725 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062794 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055725 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195445 Printed all double excitations greater than 0.042440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6748 % Double Excitation Contribution : 4.3252 % ||T1||/||T2|| : 4.7032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.683051 | | 3 2 | 1 1 | 23 | | -0.683051 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052903 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052903 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052903 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195627 Printed all double excitations greater than 0.041594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9042 % Double Excitation Contribution : 4.0958 % ||T1||/||T2|| : 4.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.683731 | | 3 2 | 2 1 | 24 | | 0.683732 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.008902 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010264 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.008902 | | 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | 0.008312 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010264 | | 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | -0.008312 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.010820 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.028894 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.015812 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008375 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014046 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012448 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.018056 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.028440 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.014055 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.015778 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.014784 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.028894 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014046 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.028440 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.015778 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.014784 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.028893 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.028440 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014046 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.015777 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.014784 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012448 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.010819 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.018056 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.028893 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.028440 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.015812 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.014055 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008375 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014046 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.015777 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.014784 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.011522 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014625 | | 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.016334 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.011522 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014625 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.011522 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014625 | | 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.016334 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008107 | | 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.016334 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008107 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.008962 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.008962 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008107 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008107 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.011522 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014625 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.008962 | | 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.016334 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.008962 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018102 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010451 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.015969 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.009099 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011241 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015909 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010418 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.010465 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.019342 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.012363 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.010266 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018894 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008925 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018103 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010451 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.021555 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.011171 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021555 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.012459 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012161 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.011171 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018894 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.021555 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.011171 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010300 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018103 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014236 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008523 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010451 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032272 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015333 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015573 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018894 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010689 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008515 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008646 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018894 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013638 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012161 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.011171 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013638 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018102 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014236 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008523 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010451 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015909 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010418 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018894 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.019342 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.012363 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.010266 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018894 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010300 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.015969 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.009099 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.021555 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.012459 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032272 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015333 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015573 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018894 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011241 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.010465 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010689 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008515 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008646 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018894 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.008095 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= 0.586826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523030 14.232370 2 0.526597 14.329442 3 0.586826 15.968359 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 -458.303986477009403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4971 % Double Excitation Contribution : 4.5029 % ||T1||/||T2|| : 4.6052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684940 | | 3 2 | 1 1 | 23 | | 0.684940 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055725 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062794 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055725 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195445 Printed all double excitations greater than 0.042440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6748 % Double Excitation Contribution : 4.3252 % ||T1||/||T2|| : 4.7032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.683051 | | 3 2 | 1 1 | 23 | | -0.683051 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052903 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052903 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052903 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195627 Printed all double excitations greater than 0.041594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9042 % Double Excitation Contribution : 4.0958 % ||T1||/||T2|| : 4.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.683731 | | 3 2 | 2 1 | 24 | | 0.683732 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.008902 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010264 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.008902 | | 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | 0.008312 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010264 | | 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | -0.008312 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.010820 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.028894 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.015812 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008375 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014046 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012448 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.018056 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.028440 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.014055 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.015778 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.014784 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.028894 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014046 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.028440 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.015777 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.014784 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.028893 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.028440 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014046 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.015777 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.014784 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012448 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.010819 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.018056 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.028893 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.028440 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.015812 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.014055 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008375 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014046 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.015777 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.014784 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.011522 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014625 | | 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.016334 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.011522 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014625 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.011522 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014625 | | 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.016334 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008107 | | 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.016334 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008107 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.008962 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.008962 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008107 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008107 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.011522 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014625 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.008962 | | 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.016334 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.008962 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018102 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010451 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.015969 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.009099 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011241 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015909 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010418 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.010465 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.019342 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.012363 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.010266 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018894 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008925 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018103 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010451 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.021555 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.011171 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021555 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.012459 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012161 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.011171 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018894 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.021555 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.011171 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010300 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018103 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014236 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008523 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010451 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032272 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015333 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015573 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018894 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010689 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008515 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008646 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018894 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013638 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012161 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.011171 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013638 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018102 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014236 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008523 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010451 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015909 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010418 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018894 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.019342 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.012363 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.010266 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018894 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010300 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.015969 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.009099 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.021555 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.012459 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032272 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015333 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015573 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018894 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011241 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.010465 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010689 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008515 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008646 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018894 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.008095 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= 0.526597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523098 14.234209 2 0.526656 14.331025 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.364157383033103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5144 % Double Excitation Contribution : 4.4856 % ||T1||/||T2|| : 4.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.685006 | | 3 2 | 1 1 | 23 | | 0.685006 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055538 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062645 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055538 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6917 % Double Excitation Contribution : 4.3083 % ||T1||/||T2|| : 4.7129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.683115 | | 3 2 | 1 1 | 23 | | -0.683115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052718 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052718 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052718 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041513 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523100 14.234276 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.367712843221625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5144 % Double Excitation Contribution : 4.4856 % ||T1||/||T2|| : 4.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.685006 | | 3 2 | 1 1 | 23 | | 0.685006 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055538 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062645 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055538 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042358 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.561670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5124989618 13.9458061556 2 0.5276135666 14.3570954746 3 0.5615310965 15.2800384118 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.378313929761134 @@ 4 2 -458.363199324937170 @@ 4 3 -458.329281795051202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8730 % Double Excitation Contribution (+/-): 0.2050 % / 0.9221 % ||T1||/||T2|| : 9.3664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.688748 | | 3 2 | 1 1 | 23 | | 0.688748 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025210 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6592 % Double Excitation Contribution (+/-): 0.2276 % / 1.1132 % ||T1||/||T2|| : 8.5780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.695111 | | 3 2 | 1 1 | 23 | | 0.695111 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030506 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1217 % Double Excitation Contribution (+/-): 0.1431 % / 0.7352 % ||T1||/||T2|| : 10.6231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.687061 | | 3 2 | 2 1 | 24 | | 0.687061 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003930 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003930 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004867 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005298 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004867 | | 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | -0.003978 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005298 | | 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | 0.003978 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003879 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005407 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.007147 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.004174 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004948 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005948 | | 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003911 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | -0.003823 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004126 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.014425 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.007087 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003931 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004887 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.013264 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.007761 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006881 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004126 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.014425 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004887 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.013264 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.007087 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.007761 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006881 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003879 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005407 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.007147 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005948 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.004174 | | 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003911 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004948 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | -0.003823 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003931 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005474 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005022 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.006654 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007920 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.005884 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.006654 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.004587 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.006485 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007920 | | 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.008361 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.004137 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006905 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.008361 | | 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | 0.003838 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005073 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.004137 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004272 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004600 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004600 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005022 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005474 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.004405 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007684 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005300 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.004714 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008101 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004834 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005262 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.004061 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005292 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007294 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.003870 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006211 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005237 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004680 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.004099 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005604 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004128 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003993 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004384 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.011108 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.006300 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006000 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.005707 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004262 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009589 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004863 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005642 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009394 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007185 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004275 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005348 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016247 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005269 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007373 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006120 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005317 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003757 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004968 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006000 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.005707 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004262 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004968 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.004405 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004128 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005642 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009394 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007185 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004275 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005348 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005604 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008101 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005262 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009589 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004834 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007294 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003993 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006211 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005237 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004863 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007684 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005300 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.004714 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004384 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.011108 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.006300 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016247 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005269 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007373 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006120 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.004061 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005292 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005317 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.003870 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003757 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004680 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.004099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.003749 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= 0.561531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512499 13.945805 2 0.527614 14.357094 3 0.561531 15.280039 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.329281774587628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8730 % Double Excitation Contribution (+/-): 0.2050 % / 0.9221 % ||T1||/||T2|| : 9.3664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.688748 | | 3 2 | 1 1 | 23 | | 0.688748 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025210 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6592 % Double Excitation Contribution (+/-): 0.2276 % / 1.1132 % ||T1||/||T2|| : 8.5780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.695111 | | 3 2 | 1 1 | 23 | | 0.695111 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030506 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1217 % Double Excitation Contribution (+/-): 0.1431 % / 0.7352 % ||T1||/||T2|| : 10.6231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.687061 | | 3 2 | 2 1 | 24 | | 0.687061 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003930 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003930 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004867 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005298 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004867 | | 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | -0.003978 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005298 | | 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | 0.003978 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003879 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005407 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.007147 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.004174 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004948 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005948 | | 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003911 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | -0.003823 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004126 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.014425 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.007087 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003931 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004887 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.013264 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.007761 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006881 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004126 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.014425 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004887 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.013264 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.007087 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.007761 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006881 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003879 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005407 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.007147 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005948 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.004174 | | 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003911 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004948 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | -0.003823 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003931 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005474 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005022 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.006654 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007920 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.005884 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.006654 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.004587 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.006485 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007920 | | 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.008361 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.004137 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006905 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.008361 | | 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | 0.003838 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005073 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.004137 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004272 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004600 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004600 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005022 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005474 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.004405 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007684 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005300 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.004714 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008101 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004834 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005262 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.004061 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005292 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007294 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.003870 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006211 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005237 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004680 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.004099 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005604 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004128 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003993 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004384 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.011108 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.006300 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006000 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.005707 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004262 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009589 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004863 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005642 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009394 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007185 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004275 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005348 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016247 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005269 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007373 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006120 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005317 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003757 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004968 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006000 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.005707 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004262 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004968 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.004405 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004128 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005642 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009394 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007185 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004275 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005348 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005604 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008101 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005262 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009589 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004834 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007294 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003993 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006211 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005237 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004863 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007684 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005300 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.004714 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004384 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.011108 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.006300 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016247 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005269 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007373 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006120 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.004061 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005292 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005317 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.003870 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003757 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004680 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.004099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.003749 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= 0.527614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512529 13.946615 2 0.527648 14.358026 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.363165113288971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8753 % Double Excitation Contribution (+/-): 0.2045 % / 0.9202 % ||T1||/||T2|| : 9.3763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.688758 | | 3 2 | 1 1 | 23 | | 0.688758 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025164 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6621 % Double Excitation Contribution (+/-): 0.2271 % / 1.1108 % ||T1||/||T2|| : 8.5874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.695123 | | 3 2 | 1 1 | 23 | | 0.695123 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030461 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023134 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.512529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512524 13.946495 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.378288631414591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8753 % Double Excitation Contribution (+/-): 0.2045 % / 0.9202 % ||T1||/||T2|| : 9.3763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.688758 | | 3 2 | 1 1 | 23 | | 0.688758 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025164 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021210 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -458.6362117133 Total MP2 energy: -458.8633159443 Total CC2 energy: -458.8638665203 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5277871 | 14.36182 | 115835.871 | 97.69 | | ^1A1 | 2 | 0.5657310 | 15.39432 | 124163.604 | 96.53 | | ^1A1 | 3 | 0.5723048 | 15.57321 | 125606.381 | 96.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4944744 | 13.45533 | 108524.590 | 99.43 | | ^3A1 | 2 | 0.5158180 | 14.03612 | 113208.957 | 99.25 | | ^3A1 | 3 | 0.5307463 | 14.44234 | 116485.340 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3801397 | 10.34413 | 83431.015 | 97.05 | | ^1B1 | 2 | 0.4601650 | 12.52173 | 100994.551 | 97.27 | | ^1B1 | 3 | 0.5317658 | 14.47008 | 116709.107 | 97.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3682899 | 10.02168 | 80830.283 | 99.17 | | ^3B1 | 2 | 0.4330676 | 11.78437 | 95047.345 | 99.30 | | ^3B1 | 3 | 0.5112265 | 13.91118 | 112201.254 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3801397 | 10.34413 | 83431.015 | 97.05 | | ^1B2 | 2 | 0.4601650 | 12.52173 | 100994.551 | 97.27 | | ^1B2 | 3 | 0.5317658 | 14.47008 | 116709.107 | 97.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3682899 | 10.02168 | 80830.283 | 99.17 | | ^3B2 | 2 | 0.4330676 | 11.78437 | 95047.345 | 99.30 | | ^3B2 | 3 | 0.5112265 | 13.91118 | 112201.254 | 99.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5277872 | 14.36182 | 115835.895 | 97.19 | | ^1A2 | 2 | 0.5313037 | 14.45751 | 116607.673 | 97.33 | | ^1A2 | 3 | 0.5937629 | 16.15711 | 130315.883 | 97.69 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5158182 | 14.03613 | 113209.008 | 99.25 | | ^3A2 | 2 | 0.5324973 | 14.48999 | 116869.637 | 99.14 | | ^3A2 | 3 | 0.5653762 | 15.38467 | 124085.741 | 99.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.3360794511 2 ^1A1 -458.2981355099 3 ^1A1 -458.2915617346 1 ^3A1 -458.3693920982 2 ^3A1 -458.3480485550 3 ^3A1 -458.3331202555 1 ^1B1 -458.4837268418 2 ^1B1 -458.4037014817 3 ^1B1 -458.3321006967 1 ^3B1 -458.4955766477 2 ^3B1 -458.4307989496 3 ^3B1 -458.3526399874 1 ^1B2 -458.4837268418 2 ^1B2 -458.4037014817 3 ^1B2 -458.3321006967 1 ^3B2 -458.4955766477 2 ^3B2 -458.4307989496 3 ^3B2 -458.3526399874 1 ^1A2 -458.3360793425 2 ^1A2 -458.3325628659 3 ^1A2 -458.2701036641 1 ^3A2 -458.3480483200 2 ^3A2 -458.3313692676 3 ^3A2 -458.2984902810 Total SCF energy: -458.6362117133 Total RSTAR energy: -458.8638665203 Total CCSD energy: -458.8817783816 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5248910 | 14.28301 | 115200.258 | 96.80 | | ^1A1 | 2 | 0.5602940 | 15.24637 | 122970.315 | 94.39 | | ^1A1 | 3 | 0.5689530 | 15.48200 | 124870.744 | 95.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4933431 | 13.42455 | 108276.301 | 99.28 | | ^3A1 | 2 | 0.5138911 | 13.98369 | 112786.051 | 99.06 | | ^3A1 | 3 | 0.5276737 | 14.35873 | 115810.991 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3791799 | 10.31801 | 83220.361 | 96.33 | | ^1B1 | 2 | 0.4575609 | 12.45086 | 100423.004 | 96.32 | | ^1B1 | 3 | 0.5283041 | 14.37589 | 115949.355 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3671488 | 9.99063 | 80579.858 | 99.00 | | ^3B1 | 2 | 0.4309956 | 11.72799 | 94592.592 | 99.10 | | ^3B1 | 3 | 0.5089664 | 13.84968 | 111705.223 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3791799 | 10.31801 | 83220.361 | 96.33 | | ^1B2 | 2 | 0.4575609 | 12.45086 | 100423.004 | 96.32 | | ^1B2 | 3 | 0.5283041 | 14.37589 | 115949.355 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3671488 | 9.99063 | 80579.858 | 99.00 | | ^3B2 | 2 | 0.4309956 | 11.72799 | 94592.592 | 99.10 | | ^3B2 | 3 | 0.5089664 | 13.84968 | 111705.223 | 98.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5248911 | 14.28301 | 115200.288 | 96.18 | | ^1A2 | 2 | 0.5284512 | 14.37989 | 115981.637 | 96.38 | | ^1A2 | 3 | 0.5876609 | 15.99107 | 128976.656 | 96.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5138912 | 13.98369 | 112786.091 | 99.06 | | ^3A2 | 2 | 0.5291356 | 14.39851 | 116131.850 | 98.88 | | ^3A2 | 3 | 0.5616698 | 15.28381 | 123272.272 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.3568873811 2 ^1A1 -458.3214843944 3 ^1A1 -458.3128254044 1 ^3A1 -458.3884352513 2 ^3A1 -458.3678873149 3 ^3A1 -458.3541046781 1 ^1B1 -458.5025985138 2 ^1B1 -458.4242175038 3 ^1B1 -458.3534742453 1 ^3B1 -458.5146295326 2 ^3B1 -458.4507828163 3 ^3B1 -458.3728119334 1 ^1B2 -458.5025985138 2 ^1B2 -458.4242175038 3 ^1B2 -458.3534742453 1 ^3B2 -458.5146295326 2 ^3B2 -458.4507828163 3 ^3B2 -458.3728119334 1 ^1A2 -458.3568872435 2 ^1A2 -458.3533271566 3 ^1A2 -458.2941174902 1 ^3A2 -458.3678871363 2 ^3A2 -458.3526427351 3 ^3A2 -458.3201085774 Total SCF energy: -458.6362117133 Total RSTAR energy: -458.8817783816 Total CC3 energy: -458.8908128915 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5231028 | 14.23435 | 114807.803 | 96.28 | | ^1A1 | 2 | 0.5571183 | 15.15996 | 122273.343 | 92.87 | | ^1A1 | 3 | 0.5655439 | 15.38923 | 124122.538 | 94.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4927929 | 13.40958 | 108155.538 | 99.16 | | ^3A1 | 2 | 0.5125239 | 13.94649 | 112486.002 | 98.88 | | ^3A1 | 3 | 0.5272563 | 14.34737 | 115719.390 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3771934 | 10.26395 | 82784.377 | 95.63 | | ^1B1 | 2 | 0.4558138 | 12.40333 | 100039.570 | 95.70 | | ^1B1 | 3 | 0.5266552 | 14.33102 | 115587.462 | 95.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3657957 | 9.95381 | 80282.867 | 98.80 | | ^3B1 | 2 | 0.4301297 | 11.70443 | 94402.564 | 98.95 | | ^3B1 | 3 | 0.5076608 | 13.81415 | 111418.655 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3771934 | 10.26395 | 82784.377 | 95.63 | | ^1B2 | 2 | 0.4558138 | 12.40333 | 100039.570 | 95.70 | | ^1B2 | 3 | 0.5266552 | 14.33102 | 115587.462 | 95.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3657957 | 9.95381 | 80282.867 | 98.80 | | ^3B2 | 2 | 0.4301297 | 11.70443 | 94402.564 | 98.95 | | ^3B2 | 3 | 0.5076608 | 13.81415 | 111418.655 | 98.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5231000 | 14.23428 | 114807.189 | 95.51 | | ^1A2 | 2 | 0.5266555 | 14.33103 | 115587.523 | 95.69 | | ^1A2 | 3 | 0.5868264 | 15.96836 | 128793.510 | 95.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5125243 | 13.94649 | 112486.072 | 98.88 | | ^3A2 | 2 | 0.5276478 | 14.35803 | 115805.301 | 98.66 | | ^3A2 | 3 | 0.5615311 | 15.28004 | 123241.834 | 99.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.3677100458 2 ^1A1 -458.3336945450 3 ^1A1 -458.3252689915 1 ^3A1 -458.3980199960 2 ^3A1 -458.3782889515 3 ^3A1 -458.3635565525 1 ^1B1 -458.5136195124 2 ^1B1 -458.4349990667 3 ^1B1 -458.3641576574 1 ^3B1 -458.5250172316 2 ^3B1 -458.4606831591 3 ^3B1 -458.3831521408 1 ^1B2 -458.5136195124 2 ^1B2 -458.4349990667 3 ^1B2 -458.3641576574 1 ^3B2 -458.5250172316 2 ^3B2 -458.4606831591 3 ^3B2 -458.3831521408 1 ^1A2 -458.3677128432 2 ^1A2 -458.3641573830 3 ^1A2 -458.3039864770 1 ^3A2 -458.3782886314 2 ^3A2 -458.3631651133 3 ^3A2 -458.3292817746 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9895.221 2494.305 Date and time (Linux) : Wed Jan 22 18:45:01 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 45 minutes 0 seconds Total wall time used in DALTON: 41 minutes 36 seconds Date and time (Linux) : Wed Jan 22 18:45:01 2020 Host name : nazare095.cluster