************************************************************************ *************** 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) : Thu Jan 23 07:27:33 2020 Host name : nazare034.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 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 0.11 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 1.75 seconds Total CPU time used in HERMIT: 2.05 seconds Total wall time used in HERMIT: 0.53 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) : Thu Jan 23 07:27:34 2020 Host name : nazare034.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.79 seconds WALL time used in FORMSUP is 0.23 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 : 1.328 0.360 .-----------------------------------. | --- 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) : Thu Jan 23 07:27:34 2020 Host name : nazare034.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 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 : 1.40 seconds Total wall time used in SIRIUS : 0.38 seconds Date and time (Linux) : Thu Jan 23 07:27:34 2020 Host name : nazare034.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -459.0056273937978517 Iter. 1: Coupled cluster CC2 energy : -459.0055995914127607 Iter. 2: Coupled cluster CC2 energy : -459.0067822926505983 Iter. 3: Coupled cluster CC2 energy : -459.0068594836777152 Iter. 4: Coupled cluster CC2 energy : -459.0068087022318082 Iter. 5: Coupled cluster CC2 energy : -459.0068110659619833 Iter. 6: Coupled cluster CC2 energy : -459.0068122122316936 Iter. 7: Coupled cluster CC2 energy : -459.0068120887000873 Iter. 8: Coupled cluster CC2 energy : -459.0068120514624184 Iter. 9: Coupled cluster CC2 energy : -459.0068120557483553 CC2 energy converged to within 0.10D-07 is -459.006812055748 Final 2-norm of the CC vector function: 1.75216544D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.6362117133 Total MP2 energy: -459.0056273938 Total CC2 energy: -459.0068120557 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5276526067 14.3581578109 2 0.5651267287 15.3778805433 3 0.5714483989 15.5499019398 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.479159449027122 @@ 1 2 -458.441685326998595 @@ 1 3 -458.435363656804725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6640 % Double Excitation Contribution : 2.3360 % ||T1||/||T2|| : 6.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.692807 | | 3 3 | 1 2 | 285 | | -0.692807 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047569 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3811 % Double Excitation Contribution : 3.6189 % ||T1||/||T2|| : 5.1607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.799296 | | 2 2 | 1 2 | 239 | | -0.347600 | | 3 3 | 1 2 | 285 | | -0.347600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.039800 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.053723 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.038428 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.053723 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.038428 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.039088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2117 % Double Excitation Contribution : 3.7883 % ||T1||/||T2|| : 5.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.538406 | | 1 1 | 2 5 | 174 | | -0.229403 | | 2 2 | 1 2 | 239 | | 0.548689 | | 3 3 | 1 2 | 285 | | 0.548689 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.040348 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.062561 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.040348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196175 Printed all double excitations greater than 0.038927 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4947105140 13.4617578684 2 0.5158130919 14.0359882238 3 0.5306570716 14.4399134602 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.512101541776929 @@ 1 2 -458.490998963862012 @@ 1 3 -458.476154984106813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4172 % Double Excitation Contribution (+/-): 0.2369 % / 0.3458 % ||T1||/||T2|| : 13.0613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.663812 | | 3 3 | 1 2 | 285 | | 0.663812 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2428 % Double Excitation Contribution (+/-): 0.1874 % / 0.5698 % ||T1||/||T2|| : 11.4485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.690369 | | 3 3 | 1 2 | 285 | | 0.690369 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4387 % Double Excitation Contribution (+/-): 0.1601 % / 0.4013 % ||T1||/||T2|| : 13.3096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | -0.268601 | | 1 1 | 3 5 | 175 | | 0.220922 | | 2 2 | 2 2 | 240 | | -0.634922 | | 3 3 | 2 2 | 286 | | -0.634922 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.003342 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004208 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.005418 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.003122 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.003927 | | 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.003701 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004482 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.004372 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005240 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003736 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003757 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004415 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.005255 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.005192 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.008561 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | 0.003465 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.006427 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.003162 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005464 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003111 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.007645 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003275 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.003340 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003963 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003414 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.003624 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003206 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003199 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004165 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.003966 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.003253 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.004724 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.003457 | | 2 1 2 1 | 5 7 2 5 | 243 179 | (+) 29582 | 0.003206 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004482 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.004372 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005240 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003736 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003757 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004415 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.005255 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.005192 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.008561 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | 0.003465 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.006427 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.003162 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005464 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003111 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.007645 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003275 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.003340 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003963 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003414 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.003624 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003206 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003199 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004165 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.003966 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.003253 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.004724 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.003457 | | 3 1 3 1 | 5 7 2 5 | 289 179 | (+) 41795 | 0.003206 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009428 | | 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | 0.003127 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.004757 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007084 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004302 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.006852 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004555 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004302 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.006852 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006139 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003484 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.003733 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004111 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006139 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003484 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.003733 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003570 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004555 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003570 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004111 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009428 | | 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | 0.003127 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.004757 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003507 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003660 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004490 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004692 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.009976 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.004552 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.006844 | | 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.003434 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005128 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.005785 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003062 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004415 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.009976 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.004552 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.006844 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005128 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.005785 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003328 | | 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.004036 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | 0.009065 | | 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004036 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009065 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003328 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003507 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003660 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004490 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004415 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.009976 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.004552 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.006844 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005128 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.005785 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004692 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.009976 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.004552 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.006844 | | 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.003434 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005128 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.005785 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003062 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003328 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.002997 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3801182595 10.3435440033 2 0.4598966142 12.5144234661 3 0.5313969929 14.4600477406 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.626693796291931 @@ 2 2 -458.546915441538999 @@ 2 3 -458.475415062891443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0279 % Double Excitation Contribution : 2.9721 % ||T1||/||T2|| : 5.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.958876 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.077136 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.035023 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2470 % Double Excitation Contribution : 2.7530 % ||T1||/||T2|| : 5.9435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.903080 | | 1 2 | 3 2 | 161 | | -0.292413 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046877 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049582 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.058270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2829 % Double Excitation Contribution : 2.7171 % ||T1||/||T2|| : 5.9837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.354367 | | 1 2 | 3 2 | 161 | | 0.856027 | | 1 2 | 5 2 | 163 | | 0.242745 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047877 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.035246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032967 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3683173407 10.0224246681 2 0.4329891694 11.7822346485 3 0.5110272476 13.9057587751 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.638494715082004 @@ 2 2 -458.573822886305038 @@ 2 3 -458.495784808189342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1574 % Double Excitation Contribution (+/-): 0.2296 % / 0.6131 % ||T1||/||T2|| : 10.8478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.938362 | | 1 2 | 3 2 | 161 | | -0.294187 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.028648 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.020423 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2897 % Double Excitation Contribution (+/-): 0.1794 % / 0.5309 % ||T1||/||T2|| : 11.8227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.218364 | | 1 2 | 2 2 | 160 | | 0.786130 | | 1 2 | 3 2 | 161 | | -0.449563 | | 1 2 | 5 2 | 163 | | -0.294505 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.018759 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.016856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1838 % Double Excitation Contribution (+/-): 0.2153 % / 0.6010 % ||T1||/||T2|| : 11.0234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.568131 | | 1 2 | 3 2 | 161 | | 0.739131 | | 1 2 | 5 2 | 163 | | 0.211261 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019826 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.022365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018069 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3801182595 10.3435440033 2 0.4598966142 12.5144234661 3 0.5313969929 14.4600477406 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.626693796291988 @@ 3 2 -458.546915441538601 @@ 3 3 -458.475415062891386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0279 % Double Excitation Contribution : 2.9721 % ||T1||/||T2|| : 5.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.958876 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.077136 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.035023 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2470 % Double Excitation Contribution : 2.7530 % ||T1||/||T2|| : 5.9435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.903080 | | 1 3 | 3 2 | 183 | | -0.292413 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046877 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.058270 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2829 % Double Excitation Contribution : 2.7171 % ||T1||/||T2|| : 5.9837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.354367 | | 1 3 | 3 2 | 183 | | 0.856027 | | 1 3 | 5 2 | 185 | | 0.242745 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.035246 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032967 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3683173407 10.0224246681 2 0.4329891694 11.7822346485 3 0.5110272476 13.9057587751 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.638494715081947 @@ 3 2 -458.573822886305209 @@ 3 3 -458.495784808189455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1574 % Double Excitation Contribution (+/-): 0.2296 % / 0.6131 % ||T1||/||T2|| : 10.8478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.938362 | | 1 3 | 3 2 | 183 | | -0.294187 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.028648 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027296 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.020423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2897 % Double Excitation Contribution (+/-): 0.1794 % / 0.5309 % ||T1||/||T2|| : 11.8227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.218364 | | 1 3 | 2 2 | 182 | | 0.786130 | | 1 3 | 3 2 | 183 | | -0.449563 | | 1 3 | 5 2 | 185 | | -0.294505 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.018759 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.016856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1838 % Double Excitation Contribution (+/-): 0.2153 % / 0.6010 % ||T1||/||T2|| : 11.0234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.568131 | | 1 3 | 3 2 | 183 | | 0.739131 | | 1 3 | 5 2 | 185 | | 0.211261 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019826 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.022365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018069 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5276525698 14.3581568056 2 0.5311671980 14.4537947055 3 0.5933008336 16.1445369353 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.479159485971707 @@ 4 2 -458.475644857713235 @@ 4 3 -458.413511222142915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1691 % Double Excitation Contribution : 2.8309 % ||T1||/||T2|| : 5.8587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.691048 | | 3 2 | 1 2 | 79 | | 0.691052 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050197 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044701 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044700 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3093 % Double Excitation Contribution : 2.6907 % ||T1||/||T2|| : 6.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.689373 | | 3 2 | 1 2 | 79 | | 0.689375 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041976 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041976 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041976 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197291 Printed all double excitations greater than 0.032807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6646 % Double Excitation Contribution : 2.3354 % ||T1||/||T2|| : 6.4668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.690228 | | 3 2 | 2 2 | 80 | | 0.690222 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007256 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007256 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009276 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008730 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009276 | | 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | 0.006555 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008730 | | 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | -0.006555 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.008344 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.022683 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.011536 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.010287 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.022684 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.010287 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008103 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.012225 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.019380 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.008523 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.011463 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.012137 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.019379 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.011463 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.012136 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.022683 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.019380 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.010287 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.011463 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.012137 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008102 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.008345 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.012224 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.022684 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.019380 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.011536 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.008523 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.010287 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.011463 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.012137 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.007335 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008946 | | 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.012995 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.007290 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007530 | | 1 1 3 2 | 24 14 1 1 | 161 129 | 28705 | 0.006604 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007530 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.007336 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.007336 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008946 | | 1 1 3 2 | 32 25 1 2 | 169 183 | 40755 | -0.006604 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008947 | | 1 1 3 2 | 35 25 2 2 | 215 183 | 40801 | -0.006604 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.007335 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008946 | | 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.012996 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007530 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.007291 | | 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.012996 | | 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.012996 | | 1 1 3 2 | 24 33 1 2 | 161 191 | 42531 | -0.006604 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007530 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.007291 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.007291 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.006541 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010847 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011754 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.006558 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009231 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.006634 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.006541 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.007272 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.008861 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.015699 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011480 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009464 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.013030 | | 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007104 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011564 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.011708 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.006695 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011755 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.006634 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.006678 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.021212 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.010261 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.012026 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.013030 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007263 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007846 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008020 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007016 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.011709 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.006694 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011753 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.006634 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.006541 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.006678 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.011708 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.009973 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.006200 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.006694 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.012692 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009587 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.013030 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010285 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.010008 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008337 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.013030 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.006677 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.006677 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010846 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011754 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.006558 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009231 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.006634 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.006541 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.010262 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.012026 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.013030 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007263 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.007272 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.008861 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010286 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.010009 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008337 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.013030 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.013030 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011564 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.012693 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007846 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008020 | | 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007104 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011708 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.009973 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.006200 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.006694 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009588 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.013030 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.021213 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.015700 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011480 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009464 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197651 Printed all double excitations greater than 0.006113 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5158136363 14.0360030368 2 0.5323580352 14.4861990319 3 0.5651878610 15.3795440357 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.490998419496179 @@ 4 2 -458.474454020590315 @@ 4 3 -458.441624194777944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2428 % Double Excitation Contribution (+/-): 0.1874 % / 0.5698 % ||T1||/||T2|| : 11.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.690368 | | 3 2 | 1 2 | 79 | | 0.690370 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019321 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1301 % Double Excitation Contribution (+/-): 0.1992 % / 0.6707 % ||T1||/||T2|| : 10.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.696804 | | 3 2 | 1 2 | 79 | | 0.696807 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024040 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4564 % Double Excitation Contribution (+/-): 0.1232 % / 0.4204 % ||T1||/||T2|| : 13.5260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.687703 | | 3 2 | 2 2 | 80 | | 0.687750 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003690 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003691 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004567 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004272 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004567 | | 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | -0.003106 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004271 | | 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | 0.003105 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004393 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006165 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.002979 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.003949 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004149 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.010528 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.004926 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005097 | | 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003355 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003653 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003183 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004145 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008176 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.005344 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.005277 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004149 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.010528 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004144 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008174 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.004925 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.005343 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.005277 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004392 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006165 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005095 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.002979 | | 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003354 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.003949 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003652 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003183 | | 1 1 3 2 | 28 12 1 1 | 165 127 | (-) 28263 | -0.003249 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.004784 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003400 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004552 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003401 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.003961 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.004715 | | 1 1 3 2 | 32 25 1 2 | 169 183 | (-) 40755 | -0.003192 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.004746 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.003960 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004802 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.004716 | | 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.006249 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.003633 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003624 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004552 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006362 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.006248 | | 1 1 3 2 | 33 29 2 2 | 213 187 | (-) 41691 | 0.003249 | | 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | 0.003373 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004420 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (-) 42531 | -0.003192 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.003632 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003874 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.004783 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003098 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003624 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005154 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004369 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003376 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005725 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.003119 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004485 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.003270 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.003191 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003171 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.003419 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004231 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006105 | | 4 1 1 1 | 8 43 2 4 | 19 172 | (+) 74885 | 0.003067 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005608 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004637 | | 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003291 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004420 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003896 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.010575 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003635 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.005506 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004360 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003193 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003740 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003089 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003880 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.003389 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003617 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005579 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003641 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (+) 74114 | -0.003215 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005187 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005743 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.004871 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003029 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003299 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006075 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004098 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | -0.003543 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004647 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006391 | | 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003413 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004755 | | 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003974 | | 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003343 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003618 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003897 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005152 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004367 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003374 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005724 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.003118 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004485 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.003270 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.003191 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003634 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.005506 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004359 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003171 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.003419 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004231 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004754 | | 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003974 | | 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003343 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003412 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004420 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005579 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006075 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003193 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003740 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003089 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003879 | | 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003290 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (+) 88236 | -0.003214 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005187 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005742 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.004870 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003029 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003298 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004646 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006391 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.010574 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004097 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006104 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | 0.003543 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003640 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005608 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (+) 89267 | -0.003067 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004636 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.003388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.002949 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -459.0068120557483553 Iter. 1: Coupled cluster CCSD energy : -459.0159361173502361 Iter. 2: Coupled cluster CCSD energy : -459.0201644256777058 Iter. 3: Coupled cluster CCSD energy : -459.0200710567281703 Iter. 4: Coupled cluster CCSD energy : -459.0200441281008352 Iter. 5: Coupled cluster CCSD energy : -459.0200506289864393 Iter. 6: Coupled cluster CCSD energy : -459.0200499844089563 Iter. 7: Coupled cluster CCSD energy : -459.0200499535404219 Iter. 8: Coupled cluster CCSD energy : -459.0200499920894117 Iter. 9: Coupled cluster CCSD energy : -459.0200499837545181 CCSD energy converged to within 0.10D-07 is -459.020049983755 Final 2-norm of the CC vector function: 3.71520456D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.6362117133 Total RSTAR energy: -459.0068120557 Total CCSD energy: -459.0200499838 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5249381377 14.2842933517 2 0.5604582281 15.2508441790 3 0.5691361599 15.4869827160 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.495111846043585 @@ 1 2 -458.459591755634221 @@ 1 3 -458.450913823811447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8838 % Double Excitation Contribution : 3.1162 % ||T1||/||T2|| : 5.5758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.689622 | | 3 3 | 1 2 | 285 | | -0.689622 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052702 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.052702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5615 % Double Excitation Contribution : 5.4385 % ||T1||/||T2|| : 4.1698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.885892 | | 1 1 | 3 5 | 175 | | -0.207289 | | 2 2 | 1 2 | 239 | | -0.198039 | | 3 3 | 1 2 | 285 | | -0.198039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.051804 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.057153 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.051192 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.057153 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.051192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.194485 Printed all double excitations greater than 0.046641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5649 % Double Excitation Contribution : 4.4351 % ||T1||/||T2|| : 4.6419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.318874 | | 1 1 | 2 5 | 174 | | -0.289643 | | 2 2 | 1 2 | 239 | | 0.613305 | | 3 3 | 1 2 | 285 | | 0.613305 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047112 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.068442 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042119 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4934027041 13.4261705516 2 0.5138990010 13.9839031614 3 0.5273242850 14.3492237221 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.526647279652025 @@ 1 2 -458.506150982750569 @@ 1 3 -458.492725698764843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2925 % Double Excitation Contribution (+/-): 0.2687 % / 0.4388 % ||T1||/||T2|| : 11.8469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.660402 | | 3 3 | 1 2 | 285 | | 0.660402 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0786 % Double Excitation Contribution (+/-): 0.1696 % / 0.7518 % ||T1||/||T2|| : 10.3699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.688361 | | 3 3 | 1 2 | 285 | | 0.688361 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2417 % Double Excitation Contribution (+/-): 0.1680 % / 0.5904 % ||T1||/||T2|| : 11.4397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | -0.285995 | | 1 1 | 3 5 | 175 | | 0.230937 | | 2 2 | 2 2 | 240 | | -0.626925 | | 3 3 | 2 2 | 286 | | -0.626925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004216 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.006574 | | 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.003788 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005049 | | 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.004340 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004321 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.005465 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004839 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005222 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004807 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004027 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006501 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.003636 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.005274 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.009486 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | 0.003691 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.008386 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006482 | | 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.004101 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.009193 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.004349 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.007103 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003597 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004204 | | 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | -0.003592 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004644 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005103 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004563 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.003690 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005579 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.003681 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004321 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.005465 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004839 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005222 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004807 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004027 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006501 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.003636 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.005274 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.009486 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | 0.003691 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.008386 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006482 | | 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.004101 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.009193 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.004349 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.007103 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003597 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004204 | | 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | -0.003592 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004644 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005103 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004563 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.003690 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005579 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.003681 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.011730 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005523 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007941 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005325 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007467 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004294 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005325 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007467 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006637 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003564 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.003815 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004406 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006637 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003564 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.003815 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003575 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004294 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003575 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004406 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.011730 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005523 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005289 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003723 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005612 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.011896 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003677 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005911 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.009312 | | 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.003970 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006590 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.006842 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003813 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004027 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.011896 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005911 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.009312 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.006590 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.006842 | | 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | -0.003890 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.003890 | | 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.004395 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | 0.009357 | | 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004395 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009357 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005289 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004027 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.011896 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005911 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.009312 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.006590 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.006842 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003723 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005612 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.011896 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003677 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005911 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.009312 | | 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.003970 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006590 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.006842 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003813 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.003890 | | 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | 0.003890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.003483 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3793240976 10.3219337599 2 0.4573034903 12.4438609749 3 0.5280693231 14.3694972409 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.640725886155337 @@ 2 2 -458.562746493461475 @@ 2 3 -458.491980660634113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4149 % Double Excitation Contribution : 3.5851 % ||T1||/||T2|| : 5.1859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.953272 | | 1 2 | 3 2 | 161 | | -0.199484 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.080611 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.040454 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.056306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196382 Printed all double excitations greater than 0.037869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4084 % Double Excitation Contribution : 3.5916 % ||T1||/||T2|| : 5.1810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.892216 | | 1 2 | 3 2 | 161 | | -0.300991 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046285 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.052082 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.062046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.037903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3695 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 2 | 160 | | 0.367040 | | 1 2 | 3 2 | 161 | | 0.842388 | | 1 2 | 5 2 | 163 | | 0.245157 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.054397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.196286 Printed all double excitations greater than 0.038365 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3672170459 9.9924841239 2 0.4306641285 11.7189670656 3 0.5088207696 13.8457174560 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.652832937874734 @@ 2 2 -458.589385855271416 @@ 2 3 -458.511229214138382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0261 % Double Excitation Contribution (+/-): 0.2109 % / 0.7630 % ||T1||/||T2|| : 10.0837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.933526 | | 1 2 | 3 2 | 161 | | -0.304627 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030279 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.1694 % / 0.7094 % ||T1||/||T2|| : 10.6204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.230503 | | 1 2 | 2 2 | 160 | | 0.779150 | | 1 2 | 3 2 | 161 | | -0.449973 | | 1 2 | 5 2 | 163 | | -0.300614 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019083 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0061 % Double Excitation Contribution (+/-): 0.2027 % / 0.7912 % ||T1||/||T2|| : 9.9805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.573213 | | 1 2 | 3 2 | 161 | | 0.732226 | | 1 2 | 5 2 | 163 | | 0.213996 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020600 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019939 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3793240976 10.3219337599 2 0.4573034903 12.4438609750 3 0.5280693231 14.3694972410 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.640725886152438 @@ 3 2 -458.562746493457269 @@ 3 3 -458.491980660630759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4149 % Double Excitation Contribution : 3.5851 % ||T1||/||T2|| : 5.1859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.953272 | | 1 3 | 3 2 | 183 | | -0.199484 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.080611 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.040454 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.056306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196382 Printed all double excitations greater than 0.037869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4084 % Double Excitation Contribution : 3.5916 % ||T1||/||T2|| : 5.1810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.892216 | | 1 3 | 3 2 | 183 | | -0.300991 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046285 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.062046 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.052082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.037903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3695 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 2 | 182 | | 0.367040 | | 1 3 | 3 2 | 183 | | 0.842388 | | 1 3 | 5 2 | 185 | | 0.245157 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.054397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.196286 Printed all double excitations greater than 0.038365 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3672170459 9.9924841239 2 0.4306641285 11.7189670656 3 0.5088207696 13.8457174561 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.652832937872518 @@ 3 2 -458.589385855269995 @@ 3 3 -458.511229214135426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0261 % Double Excitation Contribution (+/-): 0.2109 % / 0.7630 % ||T1||/||T2|| : 10.0837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.933526 | | 1 3 | 3 2 | 183 | | -0.304627 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030279 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.1694 % / 0.7094 % ||T1||/||T2|| : 10.6204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.230503 | | 1 3 | 2 2 | 182 | | 0.779150 | | 1 3 | 3 2 | 183 | | -0.449973 | | 1 3 | 5 2 | 185 | | -0.300614 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019083 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0061 % Double Excitation Contribution (+/-): 0.2027 % / 0.7912 % ||T1||/||T2|| : 9.9805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.573213 | | 1 3 | 3 2 | 183 | | 0.732226 | | 1 3 | 5 2 | 185 | | 0.213996 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020600 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019939 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5249380942 14.2842921681 2 0.5284835599 14.3807691969 3 0.5871466790 15.9770738690 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.495111889541477 @@ 4 2 -458.491566423862253 @@ 4 3 -458.432903304785327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2766 % Double Excitation Contribution : 3.7234 % ||T1||/||T2|| : 5.0850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.687458 | | 3 2 | 1 2 | 79 | | 0.687458 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056877 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048197 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048197 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196241 Printed all double excitations greater than 0.038592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4711 % Double Excitation Contribution : 3.5289 % ||T1||/||T2|| : 5.2285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.685373 | | 3 2 | 1 2 | 79 | | 0.685373 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045219 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045219 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045219 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196439 Printed all double excitations greater than 0.037571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4337 % Double Excitation Contribution : 3.5663 % ||T1||/||T2|| : 5.2000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.684971 | | 3 2 | 2 2 | 80 | | 0.684970 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008247 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009748 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008247 | | 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | 0.007789 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009748 | | 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | -0.007789 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.009958 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.026833 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.014709 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.007876 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.013339 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.026833 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.013339 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010917 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.016005 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.025850 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012855 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.014882 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.014057 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.025850 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.014882 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014057 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.026833 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.025850 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.013339 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.014882 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014057 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010917 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.009958 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.016005 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.026833 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.025850 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.014709 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.012855 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.007876 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.013339 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.014882 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.014057 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.009850 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012986 | | 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.015109 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.008601 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.009850 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.009850 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012986 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012986 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.009850 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012986 | | 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.015109 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.008601 | | 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.015109 | | 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.015109 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.008602 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.008602 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.007764 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.013813 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.008259 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.019612 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.011496 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011078 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.010560 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.007764 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.009651 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.017675 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011638 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009782 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018165 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012903 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.016937 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.009965 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.019612 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.010560 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009922 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.028490 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.014252 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014522 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018165 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010870 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008486 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007618 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.016937 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.009965 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.019612 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.010560 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.007764 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016937 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.013283 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008119 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.009965 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013267 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009519 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018165 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.009794 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008179 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008361 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018165 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009922 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.013813 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.008259 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019612 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.011496 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011078 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.010560 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.007764 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.014252 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014522 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018165 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010870 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.009651 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.009794 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008179 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008361 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018165 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018165 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012903 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013267 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008486 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016937 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.013283 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008119 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.009965 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009519 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018165 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.028490 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.017675 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011639 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009782 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196401 Printed all double excitations greater than 0.007554 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5138991371 13.9839068652 2 0.5291543581 14.3990225458 3 0.5611235150 15.2689475568 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.506150846641390 @@ 4 2 -458.490895625613462 @@ 4 3 -458.458926468722154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0787 % Double Excitation Contribution (+/-): 0.1696 % / 0.7518 % ||T1||/||T2|| : 10.3700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.688361 | | 3 2 | 1 2 | 79 | | 0.688361 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021338 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9051 % Double Excitation Contribution (+/-): 0.1847 % / 0.9103 % ||T1||/||T2|| : 9.5043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.695606 | | 3 2 | 1 2 | 79 | | 0.695606 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027298 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2379 % Double Excitation Contribution (+/-): 0.1238 % / 0.6382 % ||T1||/||T2|| : 11.4116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.685999 | | 3 2 | 2 2 | 80 | | 0.685999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003781 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003781 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004539 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005030 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004539 | | 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | -0.003703 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005030 | | 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | 0.003703 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003596 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004958 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006556 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.003808 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004634 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.003802 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.013356 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006698 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005278 | | 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003574 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003535 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003730 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004436 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.011996 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007316 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006539 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.003802 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.013356 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004436 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.011996 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006698 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007316 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006539 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003596 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004957 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006556 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005278 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.003808 | | 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003574 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004634 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003535 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003730 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005150 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004702 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.005620 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.006980 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.004929 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.005620 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.003765 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005522 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.006980 | | 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.007660 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.003896 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004402 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004702 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006174 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.007660 | | 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | 0.003612 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004689 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.003896 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003945 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005150 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004402 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006661 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004680 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004251 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003857 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010037 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.005772 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005484 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005365 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004063 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.003675 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004869 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006651 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005834 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004994 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004678 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004322 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014235 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004806 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.006818 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005826 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003660 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004448 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.003909 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003902 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004592 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003508 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003725 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005141 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008706 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.006694 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004059 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005068 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006934 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004350 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004848 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009182 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004885 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003643 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003902 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003508 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004322 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006661 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004680 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004251 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003857 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010037 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.005772 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005484 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005365 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004063 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004806 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.006818 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005826 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.003675 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004869 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004885 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003643 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004678 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004592 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006934 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003660 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004448 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005141 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008706 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.006694 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004059 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005068 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004848 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009182 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014235 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004350 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006651 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003725 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005834 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004994 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.003909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.003492 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -459.0200499837545181 Iter. 1: Coupled cluster CC3 energy : -459.0301835722906958 Iter. 2: Coupled cluster CC3 energy : -459.0305585770231573 Iter. 3: Coupled cluster CC3 energy : -459.0307070801641771 Iter. 4: Coupled cluster CC3 energy : -459.0307091181502983 Iter. 5: Coupled cluster CC3 energy : -459.0307049635700878 Iter. 6: Coupled cluster CC3 energy : -459.0307056706997741 Iter. 7: Coupled cluster CC3 energy : -459.0307057127416783 Iter. 8: Coupled cluster CC3 energy : -459.0307057125900769 CC3 energy converged to within 0.10D-07 is -459.030705712590 Final 2-norm of the CC vector function: 6.61976480D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.6362117133 Total RSTAR energy: -459.0200499838 Total CC3 energy: -459.0307057126 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.569136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5226589829 14.2222743958 2 0.5566546748 15.1473442282 3 0.5651407063 15.3782608925 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.508046729642331 @@ 1 2 -458.474051037791241 @@ 1 3 -458.465565006266274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2907 % Double Excitation Contribution : 3.7093 % ||T1||/||T2|| : 5.0951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.687684 | | 3 3 | 1 2 | 285 | | -0.687684 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059421 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196256 Printed all double excitations greater than 0.038519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9251 % Double Excitation Contribution : 7.0749 % ||T1||/||T2|| : 3.6241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.890421 | | 1 1 | 3 5 | 175 | | -0.203733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061027 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070273 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.060343 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070273 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.060343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.192795 Printed all double excitations greater than 0.053197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5174 % Double Excitation Contribution : 5.4826 % ||T1||/||T2|| : 4.1520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.262170 | | 1 1 | 2 5 | 174 | | -0.286457 | | 2 2 | 1 2 | 239 | | 0.623190 | | 3 3 | 1 2 | 285 | | 0.623190 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.054989 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.084773 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.054989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194440 Printed all double excitations greater than 0.046830 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= 0.565141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522661 14.222323 2 0.556657 15.147395 3 0.565141 15.378277 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.465564421347494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2907 % Double Excitation Contribution : 3.7093 % ||T1||/||T2|| : 5.0951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.687684 | | 3 3 | 1 2 | 285 | | -0.687684 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059421 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196256 Printed all double excitations greater than 0.038519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9252 % Double Excitation Contribution : 7.0748 % ||T1||/||T2|| : 3.6242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.890410 | | 1 1 | 3 5 | 175 | | -0.203734 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061026 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070272 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.060343 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070272 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.060343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.192795 Printed all double excitations greater than 0.053197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5171 % Double Excitation Contribution : 5.4829 % ||T1||/||T2|| : 4.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.262263 | | 1 1 | 2 5 | 174 | | -0.286446 | | 2 2 | 1 2 | 239 | | 0.623172 | | 3 3 | 1 2 | 285 | | 0.623172 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.054988 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.084771 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.054988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194440 Printed all double excitations greater than 0.046831 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= 0.556657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522674 14.222681 2 0.556673 15.147850 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.474032445987859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2933 % Double Excitation Contribution : 3.7067 % ||T1||/||T2|| : 5.0969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.687694 | | 3 3 | 1 2 | 285 | | -0.687694 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059388 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9322 % Double Excitation Contribution : 7.0678 % ||T1||/||T2|| : 3.6261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.890452 | | 1 1 | 3 5 | 175 | | -0.203722 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.060990 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070202 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.060308 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070202 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.060308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.192803 Printed all double excitations greater than 0.053171 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522715 14.223794 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.507990897175432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3005 % Double Excitation Contribution : 3.6995 % ||T1||/||T2|| : 5.1020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.687721 | | 3 3 | 1 2 | 285 | | -0.687721 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059296 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038468 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.527324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4925867993 13.4039686515 2 0.5122081220 13.9378920029 3 0.5268213794 14.3355389641 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.538118913325320 @@ 1 2 -458.518497590602351 @@ 1 3 -458.503884333217115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1558 % Double Excitation Contribution (+/-): 0.3425 % / 0.5017 % ||T1||/||T2|| : 10.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.661429 | | 3 3 | 1 2 | 285 | | 0.661429 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8792 % Double Excitation Contribution (+/-): 0.2058 % / 0.9151 % ||T1||/||T2|| : 9.3926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.688503 | | 3 3 | 1 2 | 285 | | 0.688503 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 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 : 14.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0888 % Double Excitation Contribution (+/-): 0.1982 % / 0.7130 % ||T1||/||T2|| : 10.4281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | -0.318418 | | 1 1 | 3 5 | 175 | | 0.242090 | | 2 2 | 2 2 | 240 | | -0.618447 | | 3 3 | 2 2 | 286 | | -0.618447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.004087 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005267 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008586 | | 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.004979 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005998 | | 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.005167 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.005047 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006018 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005376 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005938 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005114 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004276 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006951 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.007458 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.012801 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | 0.004570 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.010873 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004068 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007818 | | 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.004669 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003886 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.010892 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.005325 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.008083 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003889 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004529 | | 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | -0.004043 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004930 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005264 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004854 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006307 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.004216 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.005047 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006018 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005376 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005938 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005114 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004276 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006951 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.007458 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.012801 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | 0.004570 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.010873 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004068 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007818 | | 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.004669 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003886 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.010892 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.005325 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.008083 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003889 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004529 | | 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | -0.004043 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004930 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005264 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004854 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006307 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.004216 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012890 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005778 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008791 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006344 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008574 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004448 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006344 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008574 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007139 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003890 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004108 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004550 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007139 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003890 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004108 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004448 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004550 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012890 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005778 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005474 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003956 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006150 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.012655 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003840 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006083 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.009926 | | 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.004288 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006779 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.007104 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003921 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004276 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.012655 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006083 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.009926 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.006779 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007104 | | 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | -0.005628 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.005628 | | 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.004504 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | 0.009793 | | 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004504 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009793 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005474 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004276 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.012655 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006083 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.009926 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.006779 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007104 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003956 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006150 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.012655 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003840 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006083 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.009926 | | 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.004288 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006779 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.007104 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003921 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.005628 | | 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | 0.005628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.003818 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= 0.526821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492587 13.403966 2 0.512208 13.937888 3 0.526821 14.335539 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 -458.503884316558413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1558 % Double Excitation Contribution (+/-): 0.3425 % / 0.5017 % ||T1||/||T2|| : 10.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.661430 | | 3 3 | 1 2 | 285 | | 0.661430 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8792 % Double Excitation Contribution (+/-): 0.2058 % / 0.9151 % ||T1||/||T2|| : 9.3926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.688503 | | 3 3 | 1 2 | 285 | | 0.688503 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 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 : 14.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0888 % Double Excitation Contribution (+/-): 0.1982 % / 0.7130 % ||T1||/||T2|| : 10.4281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | -0.318417 | | 1 1 | 3 5 | 175 | | 0.242089 | | 2 2 | 2 2 | 240 | | -0.618447 | | 3 3 | 2 2 | 286 | | -0.618447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.004087 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005267 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008586 | | 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.004979 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005998 | | 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.005167 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.005047 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006018 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005376 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005938 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005114 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004276 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006951 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.007458 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.012801 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | 0.004570 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.010873 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004068 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007818 | | 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.004669 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003886 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.010892 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.005325 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.008083 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003889 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004529 | | 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | -0.004043 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004930 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005264 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004854 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006307 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.004216 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.005047 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006018 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005376 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005938 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005114 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004276 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006951 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.007458 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.012801 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | 0.004570 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.010873 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004068 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007818 | | 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.004669 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003886 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.010892 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.005325 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.008083 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003889 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004529 | | 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | -0.004043 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004930 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005264 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004854 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006307 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.004216 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012890 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005778 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008791 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006344 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008574 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004448 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006344 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008574 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007139 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003890 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004108 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004550 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007139 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003890 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004108 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004448 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004550 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012890 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005778 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005474 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003956 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006150 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.012655 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003840 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006083 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.009926 | | 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.004288 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006779 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.007104 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003921 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004276 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.012655 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006083 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.009926 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.006779 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007104 | | 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | -0.005628 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.005628 | | 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.004504 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | 0.009793 | | 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004504 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009793 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005474 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004276 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.012655 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006083 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.009926 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.006779 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007104 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003956 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006150 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.012655 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003840 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006083 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.009926 | | 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.004288 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006779 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.007104 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003921 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.005628 | | 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | 0.005628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.003818 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= 0.512208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492584 13.403881 2 0.512222 13.938259 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.518484099231330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1558 % Double Excitation Contribution (+/-): 0.3425 % / 0.5017 % ||T1||/||T2|| : 10.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.661430 | | 3 3 | 1 2 | 285 | | 0.661430 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8802 % Double Excitation Contribution (+/-): 0.2056 % / 0.9142 % ||T1||/||T2|| : 9.3969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.688507 | | 3 3 | 1 2 | 285 | | 0.688507 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021164 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.492584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492608 13.404559 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.538097219964015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1574 % Double Excitation Contribution (+/-): 0.3417 % / 0.5010 % ||T1||/||T2|| : 10.8478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.661439 | | 3 3 | 1 2 | 285 | | 0.661439 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018359 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.528069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3767079700 10.2507453078 2 0.4551127305 12.3842473685 3 0.5260952593 14.3157802330 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.653997742547347 @@ 2 2 -458.575592982090313 @@ 2 3 -458.504610453247722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5951 % Double Excitation Contribution : 4.4049 % ||T1||/||T2|| : 4.6585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.949592 | | 1 2 | 3 2 | 161 | | -0.197220 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093042 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.043372 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7076 % Double Excitation Contribution : 4.2924 % ||T1||/||T2|| : 4.7220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.892441 | | 1 2 | 3 2 | 161 | | -0.294366 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055973 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060288 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6378 % Double Excitation Contribution : 4.3622 % ||T1||/||T2|| : 4.6823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.356680 | | 1 2 | 3 2 | 161 | | 0.842894 | | 1 2 | 5 2 | 163 | | 0.244669 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.061782 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.042156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041772 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= 0.526095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376709 10.250769 2 0.455114 12.384282 3 0.526097 14.315815 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 -458.504609186383959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5951 % Double Excitation Contribution : 4.4049 % ||T1||/||T2|| : 4.6585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.949593 | | 1 2 | 3 2 | 161 | | -0.197217 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093042 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.043372 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7076 % Double Excitation Contribution : 4.2924 % ||T1||/||T2|| : 4.7220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.892443 | | 1 2 | 3 2 | 161 | | -0.294363 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055973 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060288 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6378 % Double Excitation Contribution : 4.3622 % ||T1||/||T2|| : 4.6823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.356673 | | 1 2 | 3 2 | 161 | | 0.842896 | | 1 2 | 5 2 | 163 | | 0.244670 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.061782 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.042156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041772 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= 0.455114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376787 10.252892 2 0.455195 12.386483 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.575510820354623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6197 % Double Excitation Contribution : 4.3803 % ||T1||/||T2|| : 4.6722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.949729 | | 1 2 | 3 2 | 161 | | -0.197203 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092626 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.043310 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7264 % Double Excitation Contribution : 4.2736 % ||T1||/||T2|| : 4.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.892564 | | 1 2 | 3 2 | 161 | | -0.294352 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055670 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060053 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041345 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376870 10.255154 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.653835742270587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6444 % Double Excitation Contribution : 4.3556 % ||T1||/||T2|| : 4.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.949861 | | 1 2 | 3 2 | 161 | | -0.197200 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092213 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.043248 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195596 Printed all double excitations greater than 0.041740 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.508821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3653627455 9.9420260436 2 0.4295105191 11.6875757561 3 0.5071857377 13.8012259755 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.665342967098979 @@ 2 2 -458.601195193538160 @@ 2 3 -458.523519974846920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7931 % Double Excitation Contribution (+/-): 0.2712 % / 0.9357 % ||T1||/||T2|| : 9.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.934444 | | 1 2 | 3 2 | 161 | | -0.299401 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035215 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024002 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9440 % Double Excitation Contribution (+/-): 0.2096 % / 0.8465 % ||T1||/||T2|| : 9.6796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.220502 | | 1 2 | 2 2 | 160 | | 0.785553 | | 1 2 | 3 2 | 161 | | -0.445684 | | 1 2 | 5 2 | 163 | | -0.296358 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023031 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7831 % Double Excitation Contribution (+/-): 0.2575 % / 0.9594 % ||T1||/||T2|| : 9.0097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.564823 | | 1 2 | 3 2 | 161 | | 0.737287 | | 1 2 | 5 2 | 163 | | 0.215981 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024565 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.027368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022063 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= 0.507186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365362 9.941998 2 0.429510 11.687566 3 0.507185 13.801204 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 -458.523520772957283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7931 % Double Excitation Contribution (+/-): 0.2712 % / 0.9357 % ||T1||/||T2|| : 9.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.934446 | | 1 2 | 3 2 | 161 | | -0.299396 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035215 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024002 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9440 % Double Excitation Contribution (+/-): 0.2096 % / 0.8465 % ||T1||/||T2|| : 9.6796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.220492 | | 1 2 | 2 2 | 160 | | 0.785557 | | 1 2 | 3 2 | 161 | | -0.445683 | | 1 2 | 5 2 | 163 | | -0.296356 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023031 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7831 % Double Excitation Contribution (+/-): 0.2575 % / 0.9594 % ||T1||/||T2|| : 9.0097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.564816 | | 1 2 | 3 2 | 161 | | 0.737291 | | 1 2 | 5 2 | 163 | | 0.215983 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024565 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.027368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022063 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= 0.429510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365431 9.943877 2 0.429580 11.689476 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.601125342594287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8005 % Double Excitation Contribution (+/-): 0.2692 % / 0.9303 % ||T1||/||T2|| : 9.0756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.934499 | | 1 2 | 3 2 | 161 | | -0.299370 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035037 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023818 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9487 % Double Excitation Contribution (+/-): 0.2084 % / 0.8429 % ||T1||/||T2|| : 9.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.220495 | | 1 2 | 2 2 | 160 | | 0.785621 | | 1 2 | 3 2 | 161 | | -0.445660 | | 1 2 | 5 2 | 163 | | -0.296318 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022922 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020506 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365486 9.945392 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.665219255643251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8061 % Double Excitation Contribution (+/-): 0.2677 % / 0.9261 % ||T1||/||T2|| : 9.0973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.934534 | | 1 2 | 3 2 | 161 | | -0.299370 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034902 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023679 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021853 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.528069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3767079700 10.2507453079 2 0.4551127305 12.3842473686 3 0.5260952593 14.3157802330 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.653997742543709 @@ 3 2 -458.575592982085652 @@ 3 3 -458.504610453247381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5951 % Double Excitation Contribution : 4.4049 % ||T1||/||T2|| : 4.6585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.949592 | | 1 3 | 3 2 | 183 | | -0.197220 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093042 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.043372 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7076 % Double Excitation Contribution : 4.2924 % ||T1||/||T2|| : 4.7220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.892441 | | 1 3 | 3 2 | 183 | | -0.294366 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055973 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071012 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6378 % Double Excitation Contribution : 4.3622 % ||T1||/||T2|| : 4.6823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.356680 | | 1 3 | 3 2 | 183 | | 0.842894 | | 1 3 | 5 2 | 185 | | 0.244669 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.042156 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.061782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041772 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= 0.526095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376709 10.250769 2 0.455114 12.384282 3 0.526097 14.315815 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 -458.504609186372022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5951 % Double Excitation Contribution : 4.4049 % ||T1||/||T2|| : 4.6585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.949593 | | 1 3 | 3 2 | 183 | | -0.197217 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093042 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.043372 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7076 % Double Excitation Contribution : 4.2924 % ||T1||/||T2|| : 4.7220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.892443 | | 1 3 | 3 2 | 183 | | -0.294363 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055973 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071012 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6378 % Double Excitation Contribution : 4.3622 % ||T1||/||T2|| : 4.6823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.356673 | | 1 3 | 3 2 | 183 | | 0.842896 | | 1 3 | 5 2 | 185 | | 0.244670 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.042156 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.061782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041772 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= 0.455114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376787 10.252892 2 0.455195 12.386483 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.575510820354339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6197 % Double Excitation Contribution : 4.3803 % ||T1||/||T2|| : 4.6722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.949729 | | 1 3 | 3 2 | 183 | | -0.197203 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092626 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.043310 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7264 % Double Excitation Contribution : 4.2736 % ||T1||/||T2|| : 4.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.892564 | | 1 3 | 3 2 | 183 | | -0.294352 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055670 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070747 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041345 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376870 10.255154 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.653835742266040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6444 % Double Excitation Contribution : 4.3556 % ||T1||/||T2|| : 4.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.949861 | | 1 3 | 3 2 | 183 | | -0.197200 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092213 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.043248 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195596 Printed all double excitations greater than 0.041740 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.508821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3653627455 9.9420260437 2 0.4295105191 11.6875757562 3 0.5071857377 13.8012259754 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.665342967094375 @@ 3 2 -458.601195193534238 @@ 3 3 -458.523519974853457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7931 % Double Excitation Contribution (+/-): 0.2712 % / 0.9357 % ||T1||/||T2|| : 9.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.934444 | | 1 3 | 3 2 | 183 | | -0.299401 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035215 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033745 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9440 % Double Excitation Contribution (+/-): 0.2096 % / 0.8465 % ||T1||/||T2|| : 9.6796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.220502 | | 1 3 | 2 2 | 182 | | 0.785553 | | 1 3 | 3 2 | 183 | | -0.445684 | | 1 3 | 5 2 | 185 | | -0.296358 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023031 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7831 % Double Excitation Contribution (+/-): 0.2575 % / 0.9594 % ||T1||/||T2|| : 9.0097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.564823 | | 1 3 | 3 2 | 183 | | 0.737287 | | 1 3 | 5 2 | 185 | | 0.215981 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024565 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.027368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022063 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= 0.507186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365362 9.941998 2 0.429510 11.687566 3 0.507185 13.801204 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 -458.523520772954043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7931 % Double Excitation Contribution (+/-): 0.2712 % / 0.9357 % ||T1||/||T2|| : 9.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.934446 | | 1 3 | 3 2 | 183 | | -0.299396 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035215 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033745 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9440 % Double Excitation Contribution (+/-): 0.2096 % / 0.8465 % ||T1||/||T2|| : 9.6796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.220492 | | 1 3 | 2 2 | 182 | | 0.785557 | | 1 3 | 3 2 | 183 | | -0.445683 | | 1 3 | 5 2 | 185 | | -0.296356 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023031 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7831 % Double Excitation Contribution (+/-): 0.2575 % / 0.9594 % ||T1||/||T2|| : 9.0097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.564816 | | 1 3 | 3 2 | 183 | | 0.737291 | | 1 3 | 5 2 | 185 | | 0.215983 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024565 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.027368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022063 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= 0.429510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365431 9.943877 2 0.429580 11.689476 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.601125342590365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8005 % Double Excitation Contribution (+/-): 0.2692 % / 0.9303 % ||T1||/||T2|| : 9.0756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.934499 | | 1 3 | 3 2 | 183 | | -0.299370 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035037 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033528 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9487 % Double Excitation Contribution (+/-): 0.2084 % / 0.8429 % ||T1||/||T2|| : 9.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.220495 | | 1 3 | 2 2 | 182 | | 0.785621 | | 1 3 | 3 2 | 183 | | -0.445660 | | 1 3 | 5 2 | 185 | | -0.296318 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022922 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020506 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365486 9.945392 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.665219255639443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8061 % Double Excitation Contribution (+/-): 0.2677 % / 0.9261 % ||T1||/||T2|| : 9.0973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.934534 | | 1 3 | 3 2 | 183 | | -0.299370 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034902 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033366 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021853 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.587147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5226379733 14.2217026941 2 0.5262245690 14.3192989285 3 0.5861456322 15.9498340020 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.508067739294631 @@ 4 2 -458.504481143563964 @@ 4 3 -458.444560080345923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5209 % Double Excitation Contribution : 4.4791 % ||T1||/||T2|| : 4.6180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.684930 | | 3 2 | 1 2 | 79 | | 0.684930 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062687 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055782 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055782 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7008 % Double Excitation Contribution : 4.2992 % ||T1||/||T2|| : 4.7181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.683001 | | 3 2 | 1 2 | 79 | | 0.683001 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052943 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052943 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052943 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195654 Printed all double excitations greater than 0.041469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9313 % Double Excitation Contribution : 4.0687 % ||T1||/||T2|| : 4.8557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.683620 | | 3 2 | 2 2 | 80 | | 0.683620 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008639 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010010 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008639 | | 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | 0.008124 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010010 | | 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | -0.008124 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010775 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028621 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015548 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008170 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.013789 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028621 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.013789 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012333 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.017982 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.028173 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.013830 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.015579 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.014714 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.028173 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.015579 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014714 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028621 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.028173 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.013789 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.015579 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014714 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012333 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010775 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.017982 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028621 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.028173 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015548 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.013830 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008170 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.013789 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.015579 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.014714 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.011498 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014576 | | 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016286 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.008907 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.011498 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.011498 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014576 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014576 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.011498 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014576 | | 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016286 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.008907 | | 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016286 | | 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016286 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.008907 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.008907 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.015958 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.009014 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021519 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012374 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012142 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.011139 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010442 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.019239 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012355 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.010266 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018809 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013536 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018097 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010407 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021519 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.011139 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008077 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010084 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032113 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015254 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015467 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018809 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011179 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008830 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018097 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010407 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021519 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.011139 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008077 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018097 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014193 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008476 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010407 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015933 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010433 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018809 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010645 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008519 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008661 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018809 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008077 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008077 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010084 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.015958 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.009014 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021519 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.012374 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012142 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.011139 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015254 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015467 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018809 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011179 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010442 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010645 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008519 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008661 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018809 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018809 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013536 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015933 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008830 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018097 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014193 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008476 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010407 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010433 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018809 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032113 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.019239 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012355 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.010266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.008068 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= 0.586146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522639 14.221723 2 0.526225 14.319315 3 0.586146 15.949856 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 -458.444559279816019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5209 % Double Excitation Contribution : 4.4791 % ||T1||/||T2|| : 4.6180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.684930 | | 3 2 | 1 2 | 79 | | 0.684930 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062687 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055782 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055782 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7008 % Double Excitation Contribution : 4.2992 % ||T1||/||T2|| : 4.7181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.683001 | | 3 2 | 1 2 | 79 | | 0.683001 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052943 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052943 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052943 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195654 Printed all double excitations greater than 0.041469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9313 % Double Excitation Contribution : 4.0687 % ||T1||/||T2|| : 4.8557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.683620 | | 3 2 | 2 2 | 80 | | 0.683620 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008639 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010010 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008639 | | 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | 0.008124 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010010 | | 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | -0.008124 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010775 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028621 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015548 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008170 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.013789 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028621 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.013789 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012333 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.017982 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.028173 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.013830 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.015579 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.014714 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.028173 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.015579 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014714 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028621 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.028173 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.013789 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.015579 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014714 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012333 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010775 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.017982 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028621 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.028173 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015548 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.013830 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008170 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.013789 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.015579 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.014714 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.011498 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014576 | | 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016286 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.008907 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.011498 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.011498 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014576 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014576 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.011498 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014576 | | 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016286 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.008907 | | 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016286 | | 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016286 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.008907 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.008907 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.015958 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.009014 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021519 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012374 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012142 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.011139 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010442 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.019239 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012355 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.010266 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018809 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013536 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018097 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010407 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021519 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.011139 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008077 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010084 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032113 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015254 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015467 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018809 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011179 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008830 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018097 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010407 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021519 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.011139 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008077 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018097 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014193 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008476 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010407 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015933 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010433 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018809 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010645 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008519 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008661 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018809 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008077 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008077 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010084 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.015958 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.009014 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021519 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.012374 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012142 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.011139 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015254 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015467 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018809 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011179 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010442 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010645 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008519 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008661 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018809 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018809 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013536 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015933 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008830 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018097 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014193 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008476 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010407 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010433 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018809 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032113 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.019239 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012355 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.010266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.008068 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= 0.526225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522709 14.223636 2 0.526286 14.320976 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.504419526680522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5385 % Double Excitation Contribution : 4.4615 % ||T1||/||T2|| : 4.6275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.684995 | | 3 2 | 1 2 | 79 | | 0.684995 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062535 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055592 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055592 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195488 Printed all double excitations greater than 0.042244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7179 % Double Excitation Contribution : 4.2821 % ||T1||/||T2|| : 4.7279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.683065 | | 3 2 | 1 2 | 79 | | 0.683065 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052757 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052757 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052757 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195671 Printed all double excitations greater than 0.041387 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522712 14.223708 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.507994053829862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5385 % Double Excitation Contribution : 4.4615 % ||T1||/||T2|| : 4.6275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.684995 | | 3 2 | 1 2 | 79 | | 0.684995 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062535 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055592 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055592 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195488 Printed all double excitations greater than 0.042244 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.561124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5121775245 13.9370594021 2 0.5272094833 14.3460998102 3 0.5609139413 15.2632447653 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.518528188119660 @@ 4 2 -458.503496229253642 @@ 4 3 -458.469791771294581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8767 % Double Excitation Contribution (+/-): 0.2062 % / 0.9171 % ||T1||/||T2|| : 9.3819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.688494 | | 3 2 | 1 2 | 79 | | 0.688494 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025211 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6645 % Double Excitation Contribution (+/-): 0.2288 % / 1.1067 % ||T1||/||T2|| : 8.5953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.694991 | | 3 2 | 1 2 | 79 | | 0.694991 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030429 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1250 % Double Excitation Contribution (+/-): 0.1442 % / 0.7309 % ||T1||/||T2|| : 10.6434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.686760 | | 3 2 | 2 2 | 80 | | 0.686760 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003856 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003856 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004729 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005168 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004729 | | 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | -0.003883 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005168 | | 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | 0.003883 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003807 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005383 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006993 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.004030 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004810 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004005 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014268 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006952 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005841 | | 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003914 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003784 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003892 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004784 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.013128 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007662 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006856 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004005 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014268 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004784 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.013128 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006952 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007662 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006856 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003807 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005383 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006993 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005841 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.004030 | | 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003914 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004810 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003784 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003892 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005423 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004999 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.006653 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007906 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.005910 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.006653 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004592 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006443 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007906 | | 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008337 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004087 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004573 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004999 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006872 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008337 | | 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | 0.003805 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005057 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004087 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004203 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005423 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004573 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007676 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005305 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004659 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004254 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.011077 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006248 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005989 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005689 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004244 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004023 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005277 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007259 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006205 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005236 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004930 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004917 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016181 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005236 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007325 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006083 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003860 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004626 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004079 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004466 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005588 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004052 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.004026 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005503 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009377 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007155 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004249 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005322 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008107 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004793 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005266 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009542 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005285 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004466 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004052 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004917 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007676 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005305 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004659 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004254 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.011077 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006248 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005989 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005689 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004244 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005236 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007325 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006083 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004023 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005277 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005285 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004930 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005588 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008107 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003860 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004626 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005503 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009377 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007155 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004249 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005322 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005266 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009542 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016181 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004793 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007259 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.004026 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006205 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005236 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.003742 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= 0.560914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512177 13.937058 2 0.527209 14.346098 3 0.560914 15.263246 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 -458.469791738005370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8767 % Double Excitation Contribution (+/-): 0.2062 % / 0.9171 % ||T1||/||T2|| : 9.3819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.688494 | | 3 2 | 1 2 | 79 | | 0.688494 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025211 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6645 % Double Excitation Contribution (+/-): 0.2288 % / 1.1067 % ||T1||/||T2|| : 8.5953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.694991 | | 3 2 | 1 2 | 79 | | 0.694991 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030429 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1250 % Double Excitation Contribution (+/-): 0.1442 % / 0.7309 % ||T1||/||T2|| : 10.6434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.686760 | | 3 2 | 2 2 | 80 | | 0.686760 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003856 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003856 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004729 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005168 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004729 | | 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | -0.003883 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005168 | | 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | 0.003883 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003807 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005383 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006993 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.004030 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004810 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004005 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014268 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006952 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005841 | | 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003914 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003784 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003892 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004784 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.013128 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007662 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006856 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004005 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014268 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004784 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.013128 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006952 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007662 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006856 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003807 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005383 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006993 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005841 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.004030 | | 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003914 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004810 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003784 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003892 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005423 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004999 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.006653 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007906 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.005910 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.006653 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004592 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006443 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007906 | | 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008337 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004087 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004573 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004999 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006872 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008337 | | 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | 0.003805 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005057 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004087 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004203 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005423 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004573 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007676 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005305 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004659 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004254 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.011077 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006248 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005989 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005689 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004244 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004023 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005277 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007259 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006205 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005236 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004930 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004917 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016181 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005236 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007325 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006083 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003860 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004626 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004079 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004466 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005588 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004052 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.004026 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005503 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009377 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007155 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004249 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005322 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008107 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004793 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005266 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009542 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005285 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004466 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004052 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004917 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007676 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005305 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004659 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004254 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.011077 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006248 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005989 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005689 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004244 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005236 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007325 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006083 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004023 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005277 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005285 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004930 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005588 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008107 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003860 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004626 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005503 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009377 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007155 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004249 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005322 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005266 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009542 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016181 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004793 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007259 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.004026 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006205 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005236 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.003742 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= 0.527209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512208 13.937898 2 0.527245 14.347077 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.503460308414560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8790 % Double Excitation Contribution (+/-): 0.2058 % / 0.9152 % ||T1||/||T2|| : 9.3918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.688505 | | 3 2 | 1 2 | 79 | | 0.688505 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025164 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6674 % Double Excitation Contribution (+/-): 0.2283 % / 1.1043 % ||T1||/||T2|| : 8.6049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.695003 | | 3 2 | 1 2 | 79 | | 0.695003 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030385 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023087 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.512208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512204 13.937787 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 -458.518501455212174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8790 % Double Excitation Contribution (+/-): 0.2058 % / 0.9152 % ||T1||/||T2|| : 9.3918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.688505 | | 3 2 | 1 2 | 79 | | 0.688505 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025164 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021175 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -458.6362117133 Total MP2 energy: -459.0056273938 Total CC2 energy: -459.0068120557 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5276526 | 14.35816 | 115806.360 | 97.66 | | ^1A1 | 2 | 0.5651267 | 15.37788 | 124030.979 | 96.38 | | ^1A1 | 3 | 0.5714484 | 15.54990 | 125418.426 | 96.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4947105 | 13.46176 | 108576.407 | 99.42 | | ^3A1 | 2 | 0.5158131 | 14.03599 | 113207.887 | 99.24 | | ^3A1 | 3 | 0.5306571 | 14.43991 | 116465.764 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3801183 | 10.34354 | 83426.314 | 97.03 | | ^1B1 | 2 | 0.4598966 | 12.51442 | 100935.639 | 97.25 | | ^1B1 | 3 | 0.5313970 | 14.46005 | 116628.158 | 97.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3683173 | 10.02242 | 80836.312 | 99.16 | | ^3B1 | 2 | 0.4329892 | 11.78223 | 95030.137 | 99.29 | | ^3B1 | 3 | 0.5110272 | 13.90576 | 112157.516 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3801183 | 10.34354 | 83426.314 | 97.03 | | ^1B2 | 2 | 0.4598966 | 12.51442 | 100935.639 | 97.25 | | ^1B2 | 3 | 0.5313970 | 14.46005 | 116628.158 | 97.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3683173 | 10.02242 | 80836.312 | 99.16 | | ^3B2 | 2 | 0.4329892 | 11.78223 | 95030.137 | 99.29 | | ^3B2 | 3 | 0.5110272 | 13.90576 | 112157.516 | 99.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5276526 | 14.35816 | 115806.352 | 97.17 | | ^1A2 | 2 | 0.5311672 | 14.45379 | 116577.724 | 97.31 | | ^1A2 | 3 | 0.5933008 | 16.14454 | 130214.481 | 97.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5158136 | 14.03600 | 113208.007 | 99.24 | | ^3A2 | 2 | 0.5323580 | 14.48620 | 116839.082 | 99.13 | | ^3A2 | 3 | 0.5651879 | 15.37954 | 124044.396 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.4791594490 2 ^1A1 -458.4416853270 3 ^1A1 -458.4353636568 1 ^3A1 -458.5121015418 2 ^3A1 -458.4909989639 3 ^3A1 -458.4761549841 1 ^1B1 -458.6266937963 2 ^1B1 -458.5469154415 3 ^1B1 -458.4754150629 1 ^3B1 -458.6384947151 2 ^3B1 -458.5738228863 3 ^3B1 -458.4957848082 1 ^1B2 -458.6266937963 2 ^1B2 -458.5469154415 3 ^1B2 -458.4754150629 1 ^3B2 -458.6384947151 2 ^3B2 -458.5738228863 3 ^3B2 -458.4957848082 1 ^1A2 -458.4791594860 2 ^1A2 -458.4756448577 3 ^1A2 -458.4135112221 1 ^3A2 -458.4909984195 2 ^3A2 -458.4744540206 3 ^3A2 -458.4416241948 Total SCF energy: -458.6362117133 Total RSTAR energy: -459.0068120557 Total CCSD energy: -459.0200499838 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5249381 | 14.28429 | 115210.603 | 96.88 | | ^1A1 | 2 | 0.5604582 | 15.25084 | 123006.362 | 94.56 | | ^1A1 | 3 | 0.5691362 | 15.48698 | 124910.948 | 95.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4934027 | 13.42617 | 108289.376 | 99.29 | | ^3A1 | 2 | 0.5138990 | 13.98390 | 112787.793 | 99.08 | | ^3A1 | 3 | 0.5273243 | 14.34922 | 115734.302 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3793241 | 10.32193 | 83252.016 | 96.41 | | ^1B1 | 2 | 0.4573035 | 12.44386 | 100366.514 | 96.41 | | ^1B1 | 3 | 0.5280693 | 14.36950 | 115897.819 | 96.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3672170 | 9.99248 | 80594.825 | 99.03 | | ^3B1 | 2 | 0.4306641 | 11.71897 | 94519.850 | 99.12 | | ^3B1 | 3 | 0.5088208 | 13.84572 | 111673.250 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3793241 | 10.32193 | 83252.016 | 96.41 | | ^1B2 | 2 | 0.4573035 | 12.44386 | 100366.514 | 96.41 | | ^1B2 | 3 | 0.5280693 | 14.36950 | 115897.819 | 96.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3672170 | 9.99248 | 80594.825 | 99.03 | | ^3B2 | 2 | 0.4306641 | 11.71897 | 94519.850 | 99.12 | | ^3B2 | 3 | 0.5088208 | 13.84572 | 111673.250 | 99.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5249381 | 14.28429 | 115210.594 | 96.28 | | ^1A2 | 2 | 0.5284836 | 14.38077 | 115988.733 | 96.47 | | ^1A2 | 3 | 0.5871467 | 15.97707 | 128863.800 | 96.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5138991 | 13.98391 | 112787.823 | 99.08 | | ^3A2 | 2 | 0.5291544 | 14.39902 | 116135.957 | 98.91 | | ^3A2 | 3 | 0.5611235 | 15.26895 | 123152.375 | 99.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.4951118460 2 ^1A1 -458.4595917556 3 ^1A1 -458.4509138238 1 ^3A1 -458.5266472797 2 ^3A1 -458.5061509828 3 ^3A1 -458.4927256988 1 ^1B1 -458.6407258862 2 ^1B1 -458.5627464935 3 ^1B1 -458.4919806606 1 ^3B1 -458.6528329379 2 ^3B1 -458.5893858553 3 ^3B1 -458.5112292141 1 ^1B2 -458.6407258862 2 ^1B2 -458.5627464935 3 ^1B2 -458.4919806606 1 ^3B2 -458.6528329379 2 ^3B2 -458.5893858553 3 ^3B2 -458.5112292141 1 ^1A2 -458.4951118895 2 ^1A2 -458.4915664239 3 ^1A2 -458.4329033048 1 ^3A2 -458.5061508466 2 ^3A2 -458.4908956256 3 ^3A2 -458.4589264687 Total SCF energy: -458.6362117133 Total RSTAR energy: -459.0200499838 Total CC3 energy: -459.0307057126 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5227148 | 14.22379 | 114722.640 | 96.30 | | ^1A1 | 2 | 0.5566733 | 15.14785 | 122175.659 | 92.93 | | ^1A1 | 3 | 0.5651413 | 15.37828 | 124034.175 | 94.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4926085 | 13.40456 | 108115.066 | 99.16 | | ^3A1 | 2 | 0.5122216 | 13.93826 | 112419.649 | 98.88 | | ^3A1 | 3 | 0.5268214 | 14.33554 | 115623.931 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3768700 | 10.25515 | 82713.397 | 95.64 | | ^1B1 | 2 | 0.4551949 | 12.38648 | 99903.730 | 95.73 | | ^1B1 | 3 | 0.5260965 | 14.31581 | 115464.840 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3654865 | 9.94539 | 80215.005 | 98.81 | | ^3B1 | 2 | 0.4295804 | 11.68948 | 94281.992 | 98.95 | | ^3B1 | 3 | 0.5071849 | 13.80120 | 111314.227 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3768700 | 10.25515 | 82713.397 | 95.64 | | ^1B2 | 2 | 0.4551949 | 12.38648 | 99903.730 | 95.73 | | ^1B2 | 3 | 0.5260965 | 14.31581 | 115464.840 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3654865 | 9.94539 | 80215.005 | 98.81 | | ^3B2 | 2 | 0.4295804 | 11.68948 | 94281.992 | 98.95 | | ^3B2 | 3 | 0.5071849 | 13.80120 | 111314.227 | 98.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5227117 | 14.22371 | 114721.948 | 95.54 | | ^1A2 | 2 | 0.5262862 | 14.32098 | 115506.466 | 95.72 | | ^1A2 | 3 | 0.5861464 | 15.94986 | 128644.271 | 95.93 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5122043 | 13.93779 | 112415.840 | 98.88 | | ^3A2 | 2 | 0.5272454 | 14.34708 | 115716.990 | 98.67 | | ^3A2 | 3 | 0.5609140 | 15.26325 | 123106.387 | 99.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.5079908972 2 ^1A1 -458.4740324460 3 ^1A1 -458.4655644213 1 ^3A1 -458.5380972200 2 ^3A1 -458.5184840992 3 ^3A1 -458.5038843166 1 ^1B1 -458.6538357423 2 ^1B1 -458.5755108204 3 ^1B1 -458.5046091864 1 ^3B1 -458.6652192556 2 ^3B1 -458.6011253426 3 ^3B1 -458.5235207730 1 ^1B2 -458.6538357423 2 ^1B2 -458.5755108204 3 ^1B2 -458.5046091864 1 ^3B2 -458.6652192556 2 ^3B2 -458.6011253426 3 ^3B2 -458.5235207730 1 ^1A2 -458.5079940538 2 ^1A2 -458.5044195267 3 ^1A2 -458.4445592798 1 ^3A2 -458.5185014552 2 ^3A2 -458.5034603084 3 ^3A2 -458.4697917380 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 39265.375 9869.400 Date and time (Linux) : Thu Jan 23 10:12:04 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 54 minutes 29 seconds Total wall time used in DALTON: 2 hours 44 minutes 30 seconds Date and time (Linux) : Thu Jan 23 10:12:04 2020 Host name : nazare034.cluster