************************************************************************ *************** 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 16 09:41:28 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ 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-pVTZ 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 2.600 ******************************************************************* *********** 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-pVTZ" 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-pVTZ" 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 0.07283455 Isotope 1 1 : 0.00000000 0.00000000 -2.52716545 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5271654542 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0728345458 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.854362 0.000000 1.000000 0.000000 IC 1.854362 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 272535.31 MHz ( 9.090799 cm-1) @ Nuclear repulsion energy : 6.538461538462 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.28897818 -3.27625552 -10.92841208 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 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 -104.884312 -10.686432 -8.072675 -2.466972 -0.691581 -0.291352 -0.222224 -0.140852 -0.019748 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 16 09:41:29 2020 Host name : nazare094.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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** 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 ) @ 1 -460.021225436 1.29D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003737 @ MULPOP H 0.13; Cl -0.13; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.094848527 2.58D-01 -7.36D-02 5 2 2 0 Virial theorem: -V/T = 1.999647 @ MULPOP H 0.14; Cl -0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.100034258 7.23D-02 -5.19D-03 5 2 2 0 Virial theorem: -V/T = 2.000644 @ MULPOP H 0.14; Cl -0.14; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.100614881 2.03D-02 -5.81D-04 5 2 2 0 Virial theorem: -V/T = 2.000358 @ MULPOP H 0.16; Cl -0.16; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.100696435 4.48D-03 -8.16D-05 5 2 2 0 Virial theorem: -V/T = 2.000390 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 6 -460.100700182 1.18D-03 -3.75D-06 5 2 2 0 Virial theorem: -V/T = 2.000391 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 7 -460.100700364 2.16D-04 -1.82D-07 5 2 2 0 Virial theorem: -V/T = 2.000394 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 8 -460.100700372 4.17D-05 -8.23D-09 5 2 2 0 Virial theorem: -V/T = 2.000394 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 9 -460.100700372 3.76D-06 -2.42D-10 5 2 2 0 Virial theorem: -V/T = 2.000394 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 10 -460.100700372 5.94D-07 -1.08D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.100700372400 5.94D-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 -104.85465088 -10.57615054 -8.04303295 -1.09902630 -0.60244405 0.10125088 0.30860447 0.37630123 0.53346305 0.66020472 0.87585176 1.42030626 1.46942428 1.75744522 1.99952776 2.23666669 2.27083278 2.35000481 3.06499522 3.51948025 4.15335023 4.58477750 4.80739195 4.91645829 6.15771418 2 B1 -8.04117093 -0.47326727 0.43377132 0.56464918 1.04022518 1.73218041 2.20984553 2.40990335 2.53044277 3.90543900 4.21765515 4.39232030 3 B2 -8.04117093 -0.47326727 0.43377132 0.56464918 1.04022518 1.73218041 2.20984553 2.40990335 2.53044277 3.90543900 4.21765515 4.39232030 4 A2 0.66020472 2.23666669 2.35000481 3.51948025 E(LUMO) : 0.10125088 au (symmetry 1) - E(HOMO) : -0.47326727 au (symmetry 3) ------------------------------------------ gap : 0.57451814 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.113 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.100700372400 @ Nuclear repulsion: 6.538461538462 @ Electronic energy: -466.639161910862 @ Final gradient norm: 0.000000593774 Date and time (Linux) : Thu Jan 16 09:41:29 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0010 -0.0015 0.3004 0.6145 -0.4840 0.0251 2 H :s -0.0000 0.0004 0.0017 -0.0661 -0.0253 0.2293 -1.6232 3 H :s -0.0000 -0.0001 0.0005 -0.0989 -0.1419 -1.5216 1.0962 4 H :pz -0.0000 -0.0001 -0.0001 0.0094 0.0108 0.0160 -0.0107 5 H :pz -0.0000 0.0000 0.0007 0.0169 0.0311 -0.0351 0.0638 6 H :dxx 0.0000 -0.0000 -0.0000 0.0005 -0.0017 -0.0128 0.0686 7 H :dyy 0.0000 -0.0000 -0.0000 0.0005 -0.0017 -0.0128 0.0686 8 H :dzz -0.0000 0.0000 0.0002 0.0030 0.0021 -0.0197 0.0674 9 Cl :s 1.0000 0.0007 0.0001 -0.0014 0.0009 -0.0141 -0.0025 10 Cl :s -0.0001 -0.9948 0.0039 -0.0153 -0.0009 -0.0831 0.0013 11 Cl :s -0.0004 0.0112 -0.0030 0.9103 -0.2598 0.1011 0.0447 12 Cl :s 0.0000 -0.0048 -0.0008 0.0043 0.0065 -0.1303 -0.1998 13 Cl :s 0.0002 0.0026 0.0008 -0.0128 -0.1516 1.4917 0.7184 14 Cl :pz -0.0000 0.0044 1.0066 0.0097 0.0275 0.1521 0.1756 15 Cl :pz 0.0001 0.0023 0.0250 -0.0486 -0.6883 0.0757 0.4284 16 Cl :pz 0.0000 -0.0002 -0.0088 -0.0061 -0.0243 -0.2219 -0.2592 17 Cl :pz -0.0000 -0.0013 -0.0112 0.0104 0.0478 -0.9495 -0.7427 20 Cl :dzz 0.0001 -0.0016 0.0001 0.0098 0.0235 -0.0352 -0.0897 21 Cl :dxx 0.0000 -0.0021 0.0002 0.0017 -0.0003 -0.1114 -0.0939 22 Cl :dyy 0.0000 -0.0021 0.0002 0.0017 -0.0003 -0.1114 -0.0939 23 Cl :dzz 0.0000 -0.0018 -0.0002 0.0079 0.0306 -0.1162 -0.2579 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0009 0.0013 -0.0249 -0.0340 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0009 0.0013 -0.0249 -0.0340 26 Cl :fzzz -0.0000 -0.0002 -0.0017 -0.0024 -0.0059 -0.0294 -0.0234 Orbital 8 9 10 11 12 13 14 1 H :s 0.0745 -0.4247 0.0000 -0.5363 -1.8220 0.2210 -4.7178 2 H :s -0.2543 0.0357 -0.0000 1.5907 -0.7702 -0.4822 5.5072 3 H :s 0.6045 2.3880 -0.0000 -0.0945 -0.6460 0.6973 1.7640 4 H :pz 0.0056 -0.0200 -0.0000 0.0302 0.1044 -0.0168 -0.1265 5 H :pz -0.1054 0.3623 -0.0000 -0.5498 -2.5098 0.1182 0.8327 6 H :dxx 0.0061 -0.0033 -0.0049 -0.0645 -0.0746 0.0162 -0.3152 7 H :dyy 0.0061 -0.0033 0.0049 -0.0645 -0.0746 0.0162 -0.3152 8 H :dzz 0.0105 0.0396 -0.0000 -0.0484 -0.1829 0.0008 -0.3206 9 Cl :s 0.0212 0.0532 0.0000 0.0101 -0.0228 -0.2039 -0.0263 10 Cl :s 0.0559 0.3093 0.0000 0.0355 -0.1672 -1.7452 -0.2151 11 Cl :s 0.3500 0.8162 0.0000 0.0309 -0.3262 -4.8061 -0.5560 12 Cl :s 1.3385 1.0830 -0.0000 0.4398 0.0377 2.6891 0.3511 13 Cl :s -5.8906 -6.4798 -0.0000 -1.8562 2.3686 -5.6256 -1.6132 14 Cl :pz 0.5094 -1.0115 0.0000 -0.6082 -0.8654 0.3937 -2.1683 15 Cl :pz 2.1136 -4.0895 0.0000 -2.1098 -3.4561 1.1891 -6.7926 16 Cl :pz -0.7165 1.4095 -0.0000 0.8598 1.0525 -0.6214 3.4832 17 Cl :pz -1.3096 3.7537 -0.0000 1.5683 0.0363 -0.1584 3.6884 18 Cl :dxx 0.2129 0.1476 -0.0817 0.1246 0.0141 0.5029 0.1059 19 Cl :dyy 0.2129 0.1476 0.0817 0.1246 0.0141 0.5029 0.1059 20 Cl :dzz 0.2147 0.1632 -0.0000 -0.0432 0.0046 0.4555 -0.0612 21 Cl :dxx 0.9716 0.8767 -0.4464 0.5696 -0.2903 1.9543 0.2674 22 Cl :dyy 0.9716 0.8767 0.4464 0.5696 -0.2903 1.9543 0.2674 23 Cl :dzz 1.0394 0.7127 -0.0000 -0.1000 1.1680 1.9565 0.1152 24 Cl :fxxz -0.0803 0.1449 0.0035 0.1004 0.0524 -0.0830 0.3629 25 Cl :fyyz -0.0803 0.1449 -0.0035 0.1004 0.0524 -0.0830 0.3629 26 Cl :fzzz -0.0837 0.1742 -0.0000 0.0784 -0.0002 -0.0845 0.5042 Orbital 15 1 H :s -4.7163 2 H :s 7.9724 3 H :s 0.9668 4 H :pz -0.0478 5 H :pz 2.3063 6 H :dxx -0.3183 7 H :dyy -0.3183 8 H :dzz -0.3179 11 Cl :s 0.1308 12 Cl :s -0.7310 13 Cl :s 1.2601 14 Cl :pz 4.8422 15 Cl :pz 15.9631 16 Cl :pz -7.1088 17 Cl :pz -6.0050 18 Cl :dxx -0.0449 19 Cl :dyy -0.0449 20 Cl :dzz -0.1686 21 Cl :dxx -0.4061 22 Cl :dyy -0.4061 23 Cl :dzz -1.5520 24 Cl :fxxz -0.7121 25 Cl :fyyz -0.7121 26 Cl :fzzz -0.7321 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0045 -0.0032 0.0376 -0.0960 0.0107 0.0819 2 H :px -0.0000 -0.0232 -0.0138 -0.4930 1.1978 -0.0957 0.0839 3 H :dxz 0.0000 -0.0032 -0.0024 0.0033 0.0033 -0.0148 0.1561 4 Cl :px -1.0057 0.0101 1.2927 -0.0281 0.0082 3.8825 -0.0443 5 Cl :px -0.0178 -0.9385 5.0807 -0.0596 -0.0347 12.2641 -0.1792 6 Cl :px 0.0084 -0.0144 -1.8116 0.0401 -0.0131 -5.9943 0.0634 7 Cl :px 0.0085 -0.0421 -3.3969 0.2339 -0.3837 -5.3939 0.0515 8 Cl :dxz 0.0005 0.0043 -0.0009 0.1482 0.1237 0.0036 -1.0817 9 Cl :dxz -0.0002 0.0105 0.0171 0.6164 0.8122 -0.0481 0.8650 10 Cl :fxxx 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559 11 Cl :fxyy 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559 12 Cl :fxzz 0.0012 -0.0054 -0.1995 0.0055 0.0079 -0.7215 0.2576 Orbital 8 9 10 11 12 1 H :px 0.0000 0.1241 1.2567 0.2890 0.0554 2 H :px 0.0000 -0.5383 -0.7044 -0.6951 -0.2601 3 H :dxz 0.0000 0.1591 0.1521 -1.0403 -0.5424 4 Cl :px 0.0000 0.0561 -0.3928 1.6649 -2.4889 5 Cl :px 0.0000 0.1334 -1.4619 6.6210 -10.4497 6 Cl :px -0.0000 -0.0992 0.5586 -2.2026 3.0854 7 Cl :px -0.0000 0.1066 0.7470 -2.5600 4.2587 8 Cl :dxz -0.0000 0.6435 0.0427 0.0141 -0.0068 9 Cl :dxz 0.0000 -0.6443 -0.0531 -0.5330 -0.2397 10 Cl :fxxx -0.2041 -0.1394 0.1412 -0.6016 0.8891 11 Cl :fxyy 0.6124 -0.1394 0.1412 -0.6016 0.8891 12 Cl :fxzz -0.0000 0.5306 -0.0447 -0.1233 1.1221 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0045 -0.0032 0.0376 -0.0960 0.0107 0.0819 2 H :py -0.0000 -0.0232 -0.0138 -0.4930 1.1978 -0.0957 0.0839 3 H :dyz 0.0000 -0.0032 -0.0024 0.0033 0.0033 -0.0148 0.1561 4 Cl :py -1.0057 0.0101 1.2927 -0.0281 0.0082 3.8825 -0.0443 5 Cl :py -0.0178 -0.9385 5.0807 -0.0596 -0.0347 12.2641 -0.1792 6 Cl :py 0.0084 -0.0144 -1.8116 0.0401 -0.0131 -5.9943 0.0634 7 Cl :py 0.0085 -0.0421 -3.3969 0.2339 -0.3837 -5.3939 0.0515 8 Cl :dyz 0.0005 0.0043 -0.0009 0.1482 0.1237 0.0036 -1.0817 9 Cl :dyz -0.0002 0.0105 0.0171 0.6164 0.8122 -0.0481 0.8650 10 Cl :fxxy 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559 11 Cl :fyyy 0.0014 -0.0008 -0.2025 0.0033 -0.0047 -0.7099 -0.0559 12 Cl :fyzz 0.0012 -0.0054 -0.1995 0.0055 0.0079 -0.7215 0.2576 Orbital 8 9 10 11 12 1 H :py 0.0000 0.1241 1.2567 0.2890 0.0554 2 H :py 0.0000 -0.5383 -0.7044 -0.6951 -0.2601 3 H :dyz 0.0000 0.1591 0.1521 -1.0403 -0.5424 4 Cl :py 0.0000 0.0561 -0.3928 1.6649 -2.4889 5 Cl :py 0.0000 0.1334 -1.4619 6.6210 -10.4497 6 Cl :py -0.0000 -0.0992 0.5586 -2.2026 3.0854 7 Cl :py -0.0000 0.1066 0.7470 -2.5600 4.2587 8 Cl :dyz -0.0000 0.6435 0.0427 0.0141 -0.0068 9 Cl :dyz 0.0000 -0.6443 -0.0531 -0.5330 -0.2397 10 Cl :fxxy 0.6124 -0.1394 0.1412 -0.6016 0.8891 11 Cl :fyyy -0.2041 -0.1394 0.1412 -0.6016 0.8891 12 Cl :fyzz -0.0000 0.5306 -0.0447 -0.1233 1.1221 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0097 0.0382 -0.1849 0.9984 2 Cl :dxy 0.1634 -1.2325 -0.0653 0.0858 3 Cl :dxy 0.8927 0.8621 0.0739 -0.1651 4 Cl :fxyz -0.0070 -0.0351 0.9563 0.3229 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 09:41:29 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.3475473592126832 Iter. 1: Coupled cluster CC2 energy : -460.3475288625629105 Iter. 2: Coupled cluster CC2 energy : -460.3484712778239896 Iter. 3: Coupled cluster CC2 energy : -460.3485327933883013 Iter. 4: Coupled cluster CC2 energy : -460.3485123114626276 Iter. 5: Coupled cluster CC2 energy : -460.3485120969630771 Iter. 6: Coupled cluster CC2 energy : -460.3485128475801389 Iter. 7: Coupled cluster CC2 energy : -460.3485127372098873 Iter. 8: Coupled cluster CC2 energy : -460.3485127189281343 Iter. 9: Coupled cluster CC2 energy : -460.3485127257953309 CC2 energy converged to within 0.10D-07 is -460.348512725795 Final 2-norm of the CC vector function: 2.39085690D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1007003724 Total MP2 energy: -460.3475473592 Total CC2 energy: -460.3485127258 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4432054858 12.0602347573 2 0.6059593202 16.4889918765 3 0.6212626170 16.9054157674 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.905307240022353 @@ 1 2 -459.742553405635817 @@ 1 3 -459.727250108760529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0623 % Double Excitation Contribution : 2.9377 % ||T1||/||T2|| : 5.7481 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 | 85 | | 0.954786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.040069 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.049527 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.045592 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.040686 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.040686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7289 % Double Excitation Contribution : 2.2711 % ||T1||/||T2|| : 6.5599 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 | 116 | | -0.691503 | | 3 3 | 1 2 | 136 | | 0.691503 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.041456 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.041456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0101 % Double Excitation Contribution : 2.9899 % ||T1||/||T2|| : 5.6961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.854454 | | 1 1 | 3 5 | 87 | | 0.208889 | | 2 2 | 2 2 | 117 | | -0.289257 | | 3 3 | 2 2 | 137 | | -0.289257 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.047569 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.036579 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.038407 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.038407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196987 Printed all double excitations greater than 0.034583 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3317439321 9.0272115950 2 0.5556284896 15.1194203080 3 0.5666402940 15.4190667477 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.016768793721383 @@ 1 2 -459.792884236212899 @@ 1 3 -459.781872431836916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4185 % Double Excitation Contribution (+/-): 0.1595 % / 0.4220 % ||T1||/||T2|| : 13.0750 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 | 85 | | 0.915267 | | 1 1 | 2 5 | 86 | | 0.319773 | | 1 1 | 4 5 | 88 | | 0.204328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.015286 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.019358 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017304 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4606 % Double Excitation Contribution (+/-): 0.2007 % / 0.3388 % ||T1||/||T2|| : 13.5788 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 | 116 | | 0.669059 | | 3 3 | 1 2 | 136 | | 0.669059 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3056 % Double Excitation Contribution (+/-): 0.2021 % / 0.4923 % ||T1||/||T2|| : 11.9586 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 | 85 | | 0.292613 | | 1 1 | 2 5 | 86 | | -0.811329 | | 2 2 | 2 2 | 117 | | 0.287667 | | 3 3 | 2 2 | 137 | | 0.287667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.016987 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.017369 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.017369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.016666 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2708173437 7.3693147910 2 0.4766743624 12.9709692192 3 0.5574645214 15.1693812763 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.077695382062757 @@ 2 2 -459.871838363361746 @@ 2 3 -459.791048204356457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5523 % Double Excitation Contribution : 3.4477 % ||T1||/||T2|| : 5.2920 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 | 72 | | 0.949543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.047756 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.039634 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.038697 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.074150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196522 Printed all double excitations greater than 0.037136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5574 % Double Excitation Contribution : 3.4426 % ||T1||/||T2|| : 5.2960 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 | 73 | | 0.936963 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.060116 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.065215 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.045354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.196527 Printed all double excitations greater than 0.037109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0349 % Double Excitation Contribution : 2.9651 % ||T1||/||T2|| : 5.7206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.962838 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.067693 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048111 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.035839 | | 1 2 2 2 | 1 2 2 1 | 72 107 | 10672 | -0.034498 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.035839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034439 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2476876537 6.7399239082 2 0.4543606534 12.3637823090 3 0.5411870672 14.7264492164 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.100825072122461 @@ 2 2 -459.894152072415409 @@ 2 3 -459.807325658546006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0853 % Double Excitation Contribution (+/-): 0.2118 % / 0.7029 % ||T1||/||T2|| : 10.4082 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 | 72 | | 0.945345 | | 1 2 | 2 2 | 73 | | 0.250140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025729 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.031444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9998 % Double Excitation Contribution (+/-): 0.2881 % / 0.7121 % ||T1||/||T2|| : 9.9490 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 | 72 | | -0.231573 | | 1 2 | 2 2 | 73 | | 0.918801 | | 1 2 | 3 2 | 74 | | -0.259156 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.028527 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.027476 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022325 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.021771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1146 % Double Excitation Contribution (+/-): 0.2410 % / 0.6444 % ||T1||/||T2|| : 10.5805 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 | 73 | | 0.244781 | | 1 2 | 3 2 | 74 | | 0.955054 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.025373 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018819 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2708173437 7.3693147910 2 0.4766743624 12.9709692192 3 0.5574645214 15.1693812763 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.077695382062757 @@ 3 2 -459.871838363361746 @@ 3 3 -459.791048204356457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5523 % Double Excitation Contribution : 3.4477 % ||T1||/||T2|| : 5.2920 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 | 80 | | 0.949543 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.038697 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.074150 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.039634 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.047756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196522 Printed all double excitations greater than 0.037136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5574 % Double Excitation Contribution : 3.4426 % ||T1||/||T2|| : 5.2960 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 | 81 | | 0.936963 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.045354 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.065215 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.060116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.196527 Printed all double excitations greater than 0.037109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0349 % Double Excitation Contribution : 2.9651 % ||T1||/||T2|| : 5.7206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.962838 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.035839 | | 3 2 1 2 | 2 4 4 2 | 32 119 | 11832 | -0.034498 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.035839 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048111 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.067693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034439 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2476876537 6.7399239082 2 0.4543606534 12.3637823090 3 0.5411870672 14.7264492164 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.100825072122404 @@ 3 2 -459.894152072415409 @@ 3 3 -459.807325658545949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0853 % Double Excitation Contribution (+/-): 0.2118 % / 0.7029 % ||T1||/||T2|| : 10.4082 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 | 80 | | 0.945345 | | 1 3 | 2 2 | 81 | | 0.250140 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.031444 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9998 % Double Excitation Contribution (+/-): 0.2881 % / 0.7121 % ||T1||/||T2|| : 9.9490 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 | 80 | | -0.231573 | | 1 3 | 2 2 | 81 | | 0.918801 | | 1 3 | 3 2 | 82 | | -0.259156 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.021771 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022325 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.028527 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.027476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1146 % Double Excitation Contribution (+/-): 0.2410 % / 0.6444 % ||T1||/||T2|| : 10.5805 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 | 81 | | 0.244781 | | 1 3 | 3 2 | 82 | | 0.955054 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023584 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.025373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018819 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6059593916 16.4889938216 2 0.6080796352 16.5466885832 3 0.6474382985 17.6176922933 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.742553334153399 @@ 4 2 -459.740433090613578 @@ 4 3 -459.701074427275557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3233 % Double Excitation Contribution : 2.6767 % ||T1||/||T2|| : 6.0299 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 | 51 | | 0.690070 | | 3 2 | 1 2 | 31 | | 0.690061 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044495 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.038243 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044496 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.038243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4492 % Double Excitation Contribution : 2.5508 % ||T1||/||T2|| : 6.1809 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 | 51 | | -0.684990 | | 3 2 | 1 2 | 31 | | 0.684991 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.035838 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.035838 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.035838 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.035838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197433 Printed all double excitations greater than 0.031942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5314 % Double Excitation Contribution : 2.4686 % ||T1||/||T2|| : 6.2856 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 | 52 | | 0.683963 | | 3 2 | 2 2 | 32 | | -0.684006 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009141 | | 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | 0.007086 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009143 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.011202 | | 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | -0.007085 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.011199 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.008995 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.013927 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.031190 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.012593 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.006470 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.031190 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.006471 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.007854 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.014277 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.007854 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.014276 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.007812 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.031188 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.007854 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.006470 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.014276 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.008994 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.007812 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.013927 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.031187 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.007854 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.012592 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.006470 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.014275 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.017110 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.007611 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.008535 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.007356 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | 0.007891 | | 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.006704 | | 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.006706 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.017107 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.017106 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.007610 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.007610 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.008537 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.008538 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.017109 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.007611 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.008536 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | 0.007356 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | 0.007891 | | 1 1 3 2 | 5 13 2 2 | 84 84 | 8384 | 0.006706 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | 0.007355 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.007355 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | 0.007890 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | -0.007890 | | 1 1 3 2 | 18 21 1 2 | 76 92 | 9176 | -0.006704 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.017222 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.017223 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.007912 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.017155 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.012427 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.010785 | | 4 1 1 1 | 2 15 4 4 | 14 78 | 14634 | -0.006719 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.011202 | | 4 1 1 1 | 4 17 4 4 | 16 80 | 14756 | -0.008898 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.009553 | | 4 1 1 1 | 2 21 4 4 | 14 84 | 14994 | -0.006673 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.006624 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.009750 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.008143 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.008503 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.007068 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.013224 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.007295 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.011267 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.008855 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.008143 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.009724 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.013940 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.007763 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.007998 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.011202 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.007270 | | 3 1 2 1 | 10 5 1 5 | 30 89 | 15310 | 0.006706 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.017222 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.008143 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.007173 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.008503 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.009248 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.009534 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.021519 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.010785 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.006566 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.007423 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.011202 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.007114 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.022447 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.015926 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.011882 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.011202 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.007175 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.008501 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.007069 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.009247 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.009533 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.017221 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.007911 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.017151 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.008502 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.013223 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.007295 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.011266 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.008854 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.008142 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.012425 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.010785 | | 4 3 1 3 | 2 1 4 1 | 14 126 | 17514 | 0.006717 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.011201 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.022447 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.015925 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.011881 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.011202 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.009749 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.021516 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.010785 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.006565 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.007421 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.011201 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.007113 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.009725 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.013939 | | 3 3 2 3 | 4 7 2 1 | 34 132 | 17894 | 0.006672 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.007762 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.007998 | | 2 3 3 3 | 6 3 2 1 | 56 128 | 17676 | 0.008898 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.009552 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.006623 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.011201 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.007269 | | 2 3 3 3 | 10 2 1 2 | 50 137 | 18210 | -0.006706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197516 Printed all double excitations greater than 0.006285 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5853762461 15.9288979411 2 0.6099584100 16.5978126461 3 0.6195472739 16.8587389059 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.763136479655770 @@ 4 2 -459.738554315813701 @@ 4 3 -459.728965451912813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2958 % Double Excitation Contribution (+/-): 0.1848 % / 0.5195 % ||T1||/||T2|| : 11.8742 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 | 51 | | 0.685714 | | 3 2 | 1 2 | 31 | | 0.685714 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.009811 | | 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.004074 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005555 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.004074 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005555 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.009811 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | -0.004725 | | 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | -0.006307 | | 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | 0.010843 | | 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | -0.005640 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | 0.007750 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | -0.013753 | | 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | 0.004218 | | 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | 0.004416 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.004303 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.006797 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | 0.007750 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | 0.013753 | | 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | -0.004416 | | 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | -0.004218 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | 0.004725 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.004303 | | 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | 0.006307 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.006797 | | 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | 0.010843 | | 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | 0.005641 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | 0.006473 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.005221 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | 0.009666 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | -0.006473 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.004490 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.006141 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.005221 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.005891 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.012765 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | 0.009667 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.005924 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.004490 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.004219 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (+) 8476 | -0.003481 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.004219 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.004425 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.003690 | | 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004922 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (+) 14414 | 0.003792 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | -0.007557 | | 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | -0.004257 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006135 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.004992 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | 0.004712 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | -0.005016 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | 0.006154 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | 0.007943 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016587 | | 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.005393 | | 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.004011 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.004900 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005505 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004757 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004980 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (-) 14421 | 0.003497 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | 0.008455 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.010463 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008575 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.008938 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | 0.005866 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | -0.007768 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.013534 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.008708 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005250 | | 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.005000 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.003963 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.005473 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.004836 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.004872 | | 2 1 3 1 | 1 19 1 4 | 41 82 | (-) 14901 | 0.003806 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004980 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (-) 17321 | 0.003497 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | 0.008455 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.010464 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008575 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.008938 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | 0.005866 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | -0.007767 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016587 | | 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.005393 | | 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.004011 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.004425 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (+) 17314 | 0.003792 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | -0.007557 | | 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | -0.004257 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006135 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.004991 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | 0.004712 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | -0.005016 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | -0.006154 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | -0.007943 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.013534 | | 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005251 | | 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.005000 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.004900 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005505 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.003963 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.005473 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.004836 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.004872 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.008709 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004922 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004757 | | 3 3 2 3 | 1 6 1 1 | 21 131 | (-) 17821 | 0.003806 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.003690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.003357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1794 % Double Excitation Contribution (+/-): 0.1899 % / 0.6307 % ||T1||/||T2|| : 10.9941 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 | 51 | | 0.692556 | | 3 2 | 1 2 | 31 | | -0.692554 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021325 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3619 % Double Excitation Contribution (+/-): 0.1634 % / 0.4748 % ||T1||/||T2|| : 12.4782 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 | 52 | | 0.682034 | | 3 2 | 2 2 | 32 | | 0.682048 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004415 | | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.003746 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004415 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005524 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.003746 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005523 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.003299 | | 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | -0.003677 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.004115 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.008391 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.005792 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.014486 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.005658 | | 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.003763 | | 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | -0.004123 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003209 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.003414 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006516 | | 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | -0.003756 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.005792 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.014485 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003209 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.003414 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006516 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.003300 | | 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | 0.003678 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.005656 | | 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | 0.003756 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.004115 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.008390 | | 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.003763 | | 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | 0.004123 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.004173 | | 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004518 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003202 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004350 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003202 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.008766 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.004172 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.003835 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.004445 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.008020 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.008768 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.003835 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | -0.004003 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.004444 | | 1 1 3 2 | 20 13 1 2 | 78 84 | (-) 8378 | -0.003678 | | 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.003906 | | 1 1 3 2 | 5 13 2 2 | 84 84 | (-) 8384 | -0.003370 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004350 | | 1 1 3 2 | 18 15 1 2 | 76 86 | (-) 8576 | -0.003678 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | 0.004278 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.003906 | | 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | 0.004076 | | 1 1 3 2 | 18 21 1 2 | 76 92 | (-) 9176 | 0.003370 | | 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | 0.003675 | | 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004518 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.006626 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.008514 | | 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.003900 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.011290 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.007902 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.005962 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004672 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004591 | | 4 1 1 1 | 2 15 4 4 | 14 78 | (-) 14634 | -0.003257 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005571 | | 4 1 1 1 | 4 17 4 4 | 16 80 | (-) 14756 | -0.003270 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.004392 | | 4 1 1 1 | 2 21 4 4 | 14 84 | (-) 14994 | -0.003376 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003681 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.004155 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.007837 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006192 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.003513 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.005912 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.005299 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.004131 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.004351 | | 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.004037 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.004821 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005415 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.003728 | | 3 1 2 1 | 7 1 1 5 | 27 85 | (-) 15067 | -0.003324 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | 0.003588 | | 3 1 2 1 | 10 5 1 5 | 30 89 | (-) 15310 | 0.003217 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.003686 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.003795 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005679 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.004410 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.004611 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.010910 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004226 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004007 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.006717 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.010401 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.005050 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.007380 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003412 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.005537 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.003687 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.004153 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.004410 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.004611 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.006626 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.008514 | | 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.003899 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.011288 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.007901 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.003795 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.007837 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006192 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.003514 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.005913 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005299 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.004131 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.004351 | | 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.004037 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005680 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.005962 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004673 | | 4 3 1 3 | 2 1 4 1 | 14 126 | (-) 17514 | -0.003256 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005571 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.006716 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.010401 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.005049 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.007379 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003412 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.005537 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003681 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.010911 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004226 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004007 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.004821 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004591 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005415 | | 3 3 2 3 | 4 7 2 1 | 34 132 | (-) 17894 | -0.003376 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.003727 | | 3 3 2 3 | 7 8 1 1 | 27 133 | (-) 17947 | -0.003324 | | 2 3 3 3 | 6 3 2 1 | 56 128 | (-) 17676 | -0.003269 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.004392 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | 0.003588 | | 2 3 3 3 | 10 2 1 2 | 50 137 | (-) 18210 | 0.003217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003195 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3485127257953309 Iter. 1: Coupled cluster CCSD energy : -460.3614956700948824 Iter. 2: Coupled cluster CCSD energy : -460.3662123164222066 Iter. 3: Coupled cluster CCSD energy : -460.3661442088477997 Iter. 4: Coupled cluster CCSD energy : -460.3661586704305364 Iter. 5: Coupled cluster CCSD energy : -460.3661649582062978 Iter. 6: Coupled cluster CCSD energy : -460.3661649946457715 Iter. 7: Coupled cluster CCSD energy : -460.3661651304882412 Iter. 8: Coupled cluster CCSD energy : -460.3661651694681041 Iter. 9: Coupled cluster CCSD energy : -460.3661651460215580 Iter. 10: Coupled cluster CCSD energy : -460.3661651393981060 CCSD energy converged to within 0.10D-07 is -460.366165139398 Final 2-norm of the CC vector function: 3.82371157D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1007003724 Total RSTAR energy: -460.3485127258 Total CCSD energy: -460.3661651394 +--------------------------------------------+ ! 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: 22660 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 0.4402460975 11.9797057052 2 0.6004933764 16.3402559797 3 0.6158477280 16.7580691414 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.925919041927216 @@ 1 2 -459.765671763036380 @@ 1 3 -459.750317411399010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6043 % Double Excitation Contribution : 4.3957 % ||T1||/||T2|| : 4.6636 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 | 85 | | 0.944165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.044957 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.068791 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.054638 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.043329 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.043934 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.043934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.195555 Printed all double excitations greater than 0.041932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4971 % Double Excitation Contribution : 3.5029 % ||T1||/||T2|| : 5.2486 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 | 116 | | -0.686620 | | 3 3 | 1 2 | 136 | | 0.686620 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.050541 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.050541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196466 Printed all double excitations greater than 0.037432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2821 % Double Excitation Contribution : 4.7179 % ||T1||/||T2|| : 4.4940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.843055 | | 1 1 | 3 5 | 87 | | 0.212070 | | 2 2 | 2 2 | 117 | | -0.290510 | | 3 3 | 2 2 | 137 | | -0.290510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.058721 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.061444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043442 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.3292554673 8.9594970247 2 0.5532322011 15.0542139825 3 0.5638463384 15.3430393498 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.036909672071602 @@ 1 2 -459.812932938259337 @@ 1 3 -459.802318800989156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1957 % Double Excitation Contribution (+/-): 0.1628 % / 0.6415 % ||T1||/||T2|| : 11.1052 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 | 85 | | 0.913138 | | 1 1 | 2 5 | 86 | | 0.322094 | | 1 1 | 4 5 | 88 | | 0.206193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.023795 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019639 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2581 % Double Excitation Contribution (+/-): 0.2321 % / 0.5098 % ||T1||/||T2|| : 11.5666 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 | 116 | | 0.661941 | | 3 3 | 1 2 | 136 | | 0.661941 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.026671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0649 % Double Excitation Contribution (+/-): 0.2042 % / 0.7309 % ||T1||/||T2|| : 10.2930 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 | 85 | | 0.292262 | | 1 1 | 2 5 | 86 | | -0.802576 | | 2 2 | 2 2 | 117 | | 0.281063 | | 3 3 | 2 2 | 137 | | 0.281063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.022219 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.020186 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.020186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019340 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.2661796663 7.2431171686 2 0.4733942444 12.8817126660 3 0.5528792180 15.0446088220 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.099985473097775 @@ 2 2 -459.892770895040201 @@ 2 3 -459.813285921422278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5635 % Double Excitation Contribution : 5.4365 % ||T1||/||T2|| : 4.1706 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 | 72 | | 0.935986 | | 1 2 | 2 2 | 73 | | 0.206345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.052389 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.056591 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.104455 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.047795 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.048849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2948 % Double Excitation Contribution : 4.7052 % ||T1||/||T2|| : 4.5004 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 | 72 | | -0.205008 | | 1 2 | 2 2 | 73 | | 0.923432 | | 1 2 | 3 2 | 74 | | -0.200674 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.071573 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.071858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7628 % Double Excitation Contribution : 4.2372 % ||T1||/||T2|| : 4.7540 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 | 73 | | 0.196057 | | 1 2 | 3 2 | 74 | | 0.952639 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.044637 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.080592 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.051952 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.041530 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.041530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041169 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.2447571713 6.6601814258 2 0.4520810890 12.3017522082 3 0.5376302103 14.6296622158 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.121407968119911 @@ 2 2 -459.914084050349629 @@ 2 3 -459.828534929082196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7103 % Double Excitation Contribution (+/-): 0.1817 % / 1.1080 % ||T1||/||T2|| : 8.7484 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 | 72 | | 0.940651 | | 1 2 | 2 2 | 73 | | 0.258424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.028619 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.044265 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.023167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7825 % Double Excitation Contribution (+/-): 0.2483 % / 0.9692 % ||T1||/||T2|| : 9.0076 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 | 72 | | -0.239934 | | 1 2 | 2 2 | 73 | | 0.911052 | | 1 2 | 3 2 | 74 | | -0.274103 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.025117 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.034903 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8334 % Double Excitation Contribution (+/-): 0.2198 % / 0.9467 % ||T1||/||T2|| : 9.2044 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 | 73 | | 0.258316 | | 1 2 | 3 2 | 74 | | 0.949369 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.028176 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.030001 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.026733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021602 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.2661796663 7.2431171686 2 0.4733942444 12.8817126660 3 0.5528792180 15.0446088220 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.099985473097775 @@ 3 2 -459.892770895040201 @@ 3 3 -459.813285921422278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5635 % Double Excitation Contribution : 5.4365 % ||T1||/||T2|| : 4.1706 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 | 80 | | 0.935986 | | 1 3 | 2 2 | 81 | | 0.206345 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.056591 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.104455 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.047795 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.048849 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.052389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2948 % Double Excitation Contribution : 4.7052 % ||T1||/||T2|| : 4.5004 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 | 80 | | -0.205008 | | 1 3 | 2 2 | 81 | | 0.923432 | | 1 3 | 3 2 | 82 | | -0.200674 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.071858 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.071573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7628 % Double Excitation Contribution : 4.2372 % ||T1||/||T2|| : 4.7540 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 | 81 | | 0.196057 | | 1 3 | 3 2 | 82 | | 0.952639 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.041530 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.044637 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.041530 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.051952 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.080592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041169 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.2447571713 6.6601814258 2 0.4520810890 12.3017522082 3 0.5376302103 14.6296622158 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.121407968119911 @@ 3 2 -459.914084050349629 @@ 3 3 -459.828534929082196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7103 % Double Excitation Contribution (+/-): 0.1817 % / 1.1080 % ||T1||/||T2|| : 8.7484 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 | 80 | | 0.940651 | | 1 3 | 2 2 | 81 | | 0.258424 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.044265 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.023167 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.028619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7825 % Double Excitation Contribution (+/-): 0.2483 % / 0.9692 % ||T1||/||T2|| : 9.0076 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 | 80 | | -0.239934 | | 1 3 | 2 2 | 81 | | 0.911052 | | 1 3 | 3 2 | 82 | | -0.274103 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023990 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.025117 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.034903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8334 % Double Excitation Contribution (+/-): 0.2198 % / 0.9467 % ||T1||/||T2|| : 9.2044 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 | 81 | | 0.258316 | | 1 3 | 3 2 | 82 | | 0.949369 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.028176 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.026733 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.030001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021602 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.6004934091 16.3402568710 2 0.6021277390 16.3847292488 3 0.6399275515 17.4133144707 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.765671730283088 @@ 4 2 -459.764037400422012 @@ 4 3 -459.726237587886715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8957 % Double Excitation Contribution : 4.1043 % ||T1||/||T2|| : 4.8337 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 | 51 | | 0.684478 | | 3 2 | 1 2 | 31 | | 0.684477 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.056016 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.044751 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.056016 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195853 Printed all double excitations greater than 0.040518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0728 % Double Excitation Contribution : 3.9272 % ||T1||/||T2|| : 4.9461 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 | 51 | | -0.679004 | | 3 2 | 1 2 | 31 | | 0.679004 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.042066 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.042066 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.042066 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.042066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9496 % Double Excitation Contribution : 4.0504 % ||T1||/||T2|| : 4.8671 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 | 52 | | 0.676970 | | 3 2 | 2 2 | 32 | | -0.676976 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009964 | | 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | 0.008141 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009964 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010942 | | 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | -0.008141 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010942 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009598 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009598 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.012606 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.017299 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.039153 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.017142 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009226 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.039153 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009226 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.010977 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.017500 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.010977 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.017500 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.012004 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.039153 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.010977 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009226 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.017500 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.012606 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.012004 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.017298 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.039153 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.010976 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.017142 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009226 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.017500 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.030874 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.013406 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.014516 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.010144 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | 0.008552 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.030873 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.030873 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.013405 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.013406 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.014516 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.014516 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.030873 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.013406 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.014516 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | 0.010144 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | 0.008552 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | 0.010144 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.010144 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | 0.008552 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | -0.008552 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.026514 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.026514 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.012624 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.015692 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.012446 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.010660 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016129 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010963 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.008809 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011169 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.010952 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.012191 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.013009 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.011584 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.008809 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.010851 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.011169 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.008650 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.013908 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.008269 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.009033 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016129 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.026514 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.008809 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011169 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.009070 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.010952 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.014097 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.014367 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.029521 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.010660 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.009114 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008962 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016129 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010426 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.025334 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.017339 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.013294 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016129 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.009070 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.010952 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.012191 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.014097 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.014367 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.026514 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.012624 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.015692 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.010952 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.013009 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.011584 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.008809 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.010851 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.011169 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.012446 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.010660 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016129 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.025334 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.017339 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.013294 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016129 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010963 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.029521 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.010660 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.009114 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008961 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016129 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010426 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.008650 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.013908 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.008269 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.009033 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.008050 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5815668133 15.8252379999 2 0.6033774762 16.4187363283 3 0.6147759181 16.7289037117 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.784598326119237 @@ 4 2 -459.762787663207689 @@ 4 3 -459.751389221250861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0337 % Double Excitation Contribution (+/-): 0.1769 % / 0.7894 % ||T1||/||T2|| : 10.1236 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 | 51 | | 0.683724 | | 3 2 | 1 2 | 31 | | 0.683724 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.011160 | | 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.005990 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005345 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.005990 | | 3 2 1 1 | 3 1 5 5 | 43 41 | (-) 4043 | 0.004666 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005345 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.011160 | | 3 2 1 1 | 1 3 5 5 | 41 43 | (-) 4241 | -0.004666 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | -0.006000 | | 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | -0.008240 | | 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | 0.011893 | | 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | -0.006879 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | 0.007249 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | -0.016649 | | 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | 0.005624 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.004399 | | 1 2 3 1 | 19 1 1 5 | 77 41 | (-) 4077 | 0.003953 | | 1 2 3 1 | 18 1 2 5 | 97 41 | (-) 4097 | 0.005743 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.005815 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.008207 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | 0.007249 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | 0.016649 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.004399 | | 3 1 1 2 | 1 5 5 1 | 41 55 | (-) 5441 | -0.005743 | | 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | -0.005624 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | 0.006000 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.005815 | | 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | 0.008240 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.008207 | | 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | 0.011893 | | 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | 0.006879 | | 3 1 1 2 | 1 14 5 2 | 41 85 | (-) 8441 | -0.003953 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | 0.006865 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.008461 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | 0.013142 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | -0.006865 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.006325 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.006012 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.008461 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.006588 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.012824 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | 0.013142 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.006174 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.006325 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | 0.005864 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | 0.005864 | | 4 1 1 1 | 3 12 2 4 | 7 75 | (-) 14447 | 0.004111 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.007238 | | 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004412 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | -0.009764 | | 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | -0.004357 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.005805 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.005606 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | 0.004137 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | -0.006048 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | 0.005197 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | 0.011885 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.019632 | | 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.006188 | | 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.005508 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.005458 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005262 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005279 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004676 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | 0.008864 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.013263 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.008826 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.010125 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | 0.005917 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | -0.009420 | | 2 1 3 1 | 9 11 2 4 | 59 74 | (-) 14439 | -0.004792 | | 2 1 3 1 | 10 11 2 4 | 60 74 | (-) 14440 | 0.004369 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.015385 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.007671 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005371 | | 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.006794 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.004049 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.006131 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.004568 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.005296 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004676 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | 0.008864 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.013263 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.008826 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.010125 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | 0.005917 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | -0.009420 | | 4 2 1 2 | 3 8 5 2 | 19 123 | (-) 17339 | 0.004792 | | 4 2 1 2 | 4 8 5 2 | 20 123 | (-) 17340 | 0.004369 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.019632 | | 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.006188 | | 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.005508 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.004049 | | 3 2 2 2 | 7 8 1 2 | 27 123 | (-) 17347 | -0.004111 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.007238 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | -0.009764 | | 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | -0.004357 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.005805 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.005606 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | 0.004137 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | -0.006048 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | -0.005197 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | -0.011885 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.015385 | | 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005371 | | 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.006794 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.005458 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005262 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.006131 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.004568 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.005296 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.007671 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004412 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.003932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7896 % Double Excitation Contribution (+/-): 0.1870 % / 1.0233 % ||T1||/||T2|| : 9.0343 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 | 51 | | 0.691008 | | 3 2 | 1 2 | 31 | | -0.691007 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.026662 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.026662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0527 % Double Excitation Contribution (+/-): 0.1457 % / 0.8016 % ||T1||/||T2|| : 10.2255 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 | 52 | | 0.680381 | | 3 2 | 2 2 | 32 | | 0.680390 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.019759 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.019759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019466 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3661651393981060 Iter. 1: Coupled cluster CC3 energy : -460.3745997505043306 Iter. 2: Coupled cluster CC3 energy : -460.3749672418725254 Iter. 3: Coupled cluster CC3 energy : -460.3751152653715621 Iter. 4: Coupled cluster CC3 energy : -460.3751242510612087 Iter. 5: Coupled cluster CC3 energy : -460.3751212586864199 Iter. 6: Coupled cluster CC3 energy : -460.3751212201222529 Iter. 7: Coupled cluster CC3 energy : -460.3751212716541659 Iter. 8: Coupled cluster CC3 energy : -460.3751212048587718 Iter. 9: Coupled cluster CC3 energy : -460.3751212048859998 CC3 energy converged to within 0.10D-07 is -460.375121204886 Final 2-norm of the CC vector function: 2.87806853D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1007003724 Total RSTAR energy: -460.3661651394 Total CC3 energy: -460.3751212049 +--------------------------------------------+ ! 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: 22660 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= 0.615848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4373390088 11.9005997986 2 0.5984954280 16.2858890382 3 0.6137261050 16.7003368433 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.937782196079070 @@ 1 2 -459.776625776923879 @@ 1 3 -459.761395099870811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7265 % Double Excitation Contribution : 5.2735 % ||T1||/||T2|| : 4.2383 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 | 85 | | 0.940450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048908 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.080649 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.059754 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048586 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.048379 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.048379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.194655 Printed all double excitations greater than 0.045928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7218 % Double Excitation Contribution : 4.2782 % ||T1||/||T2|| : 4.7302 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 | 116 | | -0.684630 | | 3 3 | 1 2 | 136 | | 0.684630 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.054970 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.054970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1318 % Double Excitation Contribution : 5.8682 % ||T1||/||T2|| : 4.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.840489 | | 1 1 | 3 5 | 87 | | 0.208077 | | 2 2 | 2 2 | 117 | | -0.286849 | | 3 3 | 2 2 | 137 | | -0.286849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.063979 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.077085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.194043 Printed all double excitations greater than 0.048449 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= 0.613726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437341 11.900662 2 0.598497 16.285924 3 0.613729 16.700403 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.761392650582479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7266 % Double Excitation Contribution : 5.2734 % ||T1||/||T2|| : 4.2383 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 | 85 | | 0.940451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048908 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.080649 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.059754 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048586 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.048379 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.048379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.194655 Printed all double excitations greater than 0.045928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7218 % Double Excitation Contribution : 4.2782 % ||T1||/||T2|| : 4.7302 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 | 116 | | -0.684630 | | 3 3 | 1 2 | 136 | | 0.684630 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.054970 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.054970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1318 % Double Excitation Contribution : 5.8682 % ||T1||/||T2|| : 4.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.840489 | | 1 1 | 3 5 | 87 | | 0.208076 | | 2 2 | 2 2 | 117 | | -0.286850 | | 3 3 | 2 2 | 137 | | -0.286850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.063979 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.077085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.194043 Printed all double excitations greater than 0.048449 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= 0.598497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437369 11.901409 2 0.598518 16.286514 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.776602815814726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7316 % Double Excitation Contribution : 5.2684 % ||T1||/||T2|| : 4.2404 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 | 85 | | 0.940478 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048884 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.080591 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.059722 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048571 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.048349 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.048349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.194660 Printed all double excitations greater than 0.045906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7263 % Double Excitation Contribution : 4.2737 % ||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 | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.684646 | | 3 3 | 1 2 | 136 | | 0.684646 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.054934 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.054934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041346 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437636 11.908693 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437636 11.908686 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.937485031092592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7896 % Double Excitation Contribution : 5.2104 % ||T1||/||T2|| : 4.2653 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 | 85 | | 0.940780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048645 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.079771 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.059420 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048289 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.048100 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.048100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.194720 Printed all double excitations greater than 0.045653 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.563846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3291569387 8.9568159230 2 0.5524414721 15.0326971518 3 0.5628340074 15.3154924216 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.045964266235501 @@ 1 2 -459.822679732749350 @@ 1 3 -459.812287197493788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0665 % Double Excitation Contribution (+/-): 0.1892 % / 0.7442 % ||T1||/||T2|| : 10.3019 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 | 85 | | 0.913182 | | 1 1 | 2 5 | 86 | | 0.320740 | | 1 1 | 4 5 | 88 | | 0.205658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.019844 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.026067 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021421 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1292 % Double Excitation Contribution (+/-): 0.2734 % / 0.5973 % ||T1||/||T2|| : 10.6697 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 | 116 | | 0.660019 | | 3 3 | 1 2 | 136 | | 0.660019 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.020545 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.020545 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8995 % Double Excitation Contribution (+/-): 0.2476 % / 0.8529 % ||T1||/||T2|| : 9.4799 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 | 85 | | 0.290573 | | 1 1 | 2 5 | 86 | | -0.804823 | | 2 2 | 2 2 | 117 | | 0.271405 | | 3 3 | 2 2 | 137 | | 0.271405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.025003 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.021727 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.021727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020981 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= 0.562834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329157 8.956813 2 0.552441 15.032696 3 0.562834 15.315492 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 -459.812287227035597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0665 % Double Excitation Contribution (+/-): 0.1892 % / 0.7442 % ||T1||/||T2|| : 10.3019 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 | 85 | | 0.913183 | | 1 1 | 2 5 | 86 | | 0.320739 | | 1 1 | 4 5 | 88 | | 0.205658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.019844 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.026067 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021421 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1292 % Double Excitation Contribution (+/-): 0.2734 % / 0.5973 % ||T1||/||T2|| : 10.6696 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 | 116 | | 0.660018 | | 3 3 | 1 2 | 136 | | 0.660018 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.020545 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.020545 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8995 % Double Excitation Contribution (+/-): 0.2476 % / 0.8529 % ||T1||/||T2|| : 9.4799 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 | 85 | | 0.290572 | | 1 1 | 2 5 | 86 | | -0.804824 | | 2 2 | 2 2 | 117 | | 0.271405 | | 3 3 | 2 2 | 137 | | 0.271405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.025003 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.021727 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.021727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020981 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= 0.552441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329156 8.956784 2 0.552441 15.032684 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.822680198659953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0665 % Double Excitation Contribution (+/-): 0.1892 % / 0.7442 % ||T1||/||T2|| : 10.3019 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 | 85 | | 0.913183 | | 1 1 | 2 5 | 86 | | 0.320740 | | 1 1 | 4 5 | 88 | | 0.205658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.019844 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.026067 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021421 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1292 % Double Excitation Contribution (+/-): 0.2734 % / 0.5973 % ||T1||/||T2|| : 10.6697 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 | 116 | | 0.660018 | | 3 3 | 1 2 | 136 | | 0.660018 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.020545 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.020545 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018663 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329331 8.961545 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329331 8.961545 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.045790469127326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0769 % Double Excitation Contribution (+/-): 0.1871 % / 0.7360 % ||T1||/||T2|| : 10.3600 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 | 85 | | 0.913222 | | 1 1 | 2 5 | 86 | | 0.320755 | | 1 1 | 4 5 | 88 | | 0.205670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.019644 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.025889 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021296 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019216 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.552879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2623184370 7.1380477748 2 0.4710744621 12.8185881798 3 0.5504739340 14.9791577162 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.112802767878577 @@ 2 2 -459.904046742783407 @@ 2 3 -459.824647270867047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3203 % Double Excitation Contribution : 6.6797 % ||T1||/||T2|| : 3.7377 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 | 72 | | 0.928721 | | 1 2 | 2 2 | 73 | | 0.209121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.058504 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.061591 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.125596 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.055717 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.055248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193205 Printed all double excitations greater than 0.051690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2280 % Double Excitation Contribution : 5.7720 % ||T1||/||T2|| : 4.0404 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 | 72 | | -0.206722 | | 1 2 | 2 2 | 73 | | 0.917976 | | 1 2 | 3 2 | 74 | | -0.199180 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.088009 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.081167 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.050538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194142 Printed all double excitations greater than 0.048050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8931 % Double Excitation Contribution : 5.1069 % ||T1||/||T2|| : 4.3106 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 | 73 | | 0.197084 | | 1 2 | 3 2 | 74 | | 0.948016 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.061898 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088196 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194826 Printed all double excitations greater than 0.045197 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= 0.550474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262322 7.138143 2 0.471075 12.818599 3 0.550476 14.979201 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.824645698575353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3203 % Double Excitation Contribution : 6.6797 % ||T1||/||T2|| : 3.7378 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 | 72 | | 0.928723 | | 1 2 | 2 2 | 73 | | 0.209113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.058504 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.061591 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.125596 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.055717 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.055248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193205 Printed all double excitations greater than 0.051690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2280 % Double Excitation Contribution : 5.7720 % ||T1||/||T2|| : 4.0404 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 | 72 | | -0.206710 | | 1 2 | 2 2 | 73 | | 0.917980 | | 1 2 | 3 2 | 74 | | -0.199176 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.088010 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.081167 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.050538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194142 Printed all double excitations greater than 0.048050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8931 % Double Excitation Contribution : 5.1069 % ||T1||/||T2|| : 4.3106 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 | 73 | | 0.197073 | | 1 2 | 3 2 | 74 | | 0.948018 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.061898 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088196 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194826 Printed all double excitations greater than 0.045197 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= 0.471075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262473 7.142262 2 0.471156 12.820805 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 -459.903965270749779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3630 % Double Excitation Contribution : 6.6370 % ||T1||/||T2|| : 3.7506 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 | 72 | | 0.928997 | | 1 2 | 2 2 | 73 | | 0.208938 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.058241 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.061458 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.124839 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.055481 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.055070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193249 Printed all double excitations greater than 0.051525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2668 % Double Excitation Contribution : 5.7332 % ||T1||/||T2|| : 4.0549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.206584 | | 1 2 | 2 2 | 73 | | 0.918216 | | 1 2 | 3 2 | 74 | | -0.199175 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.087398 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.080810 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.050252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194182 Printed all double excitations greater than 0.047888 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262848 7.152455 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262847 7.152441 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.112273819321956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4591 % Double Excitation Contribution : 6.5409 % ||T1||/||T2|| : 3.7800 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 | 72 | | 0.929608 | | 1 2 | 2 2 | 73 | | 0.208559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.057677 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.061147 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.123122 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.054937 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.054651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193349 Printed all double excitations greater than 0.051150 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.537630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2422264081 6.5913158561 2 0.4505477358 12.2600275429 3 0.5355537602 14.5731591331 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.132894796803100 @@ 2 2 -459.924573469118741 @@ 2 3 -459.839567444713794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4234 % Double Excitation Contribution (+/-): 0.2198 % / 1.3568 % ||T1||/||T2|| : 7.9011 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 | 72 | | 0.938715 | | 1 2 | 2 2 | 73 | | 0.259699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.032380 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.053457 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.026199 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.026143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4704 % Double Excitation Contribution (+/-): 0.3317 % / 1.1979 % ||T1||/||T2|| : 8.0234 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 | 72 | | -0.240778 | | 1 2 | 2 2 | 73 | | 0.910325 | | 1 2 | 3 2 | 74 | | -0.271815 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.031945 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.042575 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027028 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.025521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5190 % Double Excitation Contribution (+/-): 0.2732 % / 1.2078 % ||T1||/||T2|| : 8.1562 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 | 73 | | 0.258285 | | 1 2 | 3 2 | 74 | | 0.947827 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.042085 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033196 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024339 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= 0.535554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242226 6.591302 2 0.450545 12.259956 3 0.535553 14.573133 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 -459.839568404563124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4234 % Double Excitation Contribution (+/-): 0.2198 % / 1.3568 % ||T1||/||T2|| : 7.9011 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 | 72 | | 0.938717 | | 1 2 | 2 2 | 73 | | 0.259690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.032381 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.053457 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.026199 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.026143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4704 % Double Excitation Contribution (+/-): 0.3317 % / 1.1979 % ||T1||/||T2|| : 8.0234 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 | 72 | | -0.240766 | | 1 2 | 2 2 | 73 | | 0.910331 | | 1 2 | 3 2 | 74 | | -0.271805 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.031945 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.042575 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027028 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.025521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5190 % Double Excitation Contribution (+/-): 0.2732 % / 1.2078 % ||T1||/||T2|| : 8.1562 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 | 73 | | 0.258271 | | 1 2 | 3 2 | 74 | | 0.947832 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.042084 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.033196 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024339 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= 0.450545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242352 6.594732 2 0.450610 12.261721 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.924511248457691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4339 % Double Excitation Contribution (+/-): 0.2183 % / 1.3479 % ||T1||/||T2|| : 7.9279 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 | 72 | | 0.938824 | | 1 2 | 2 2 | 73 | | 0.259538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.032214 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.053117 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.026103 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.026061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4829 % Double Excitation Contribution (+/-): 0.3281 % / 1.1890 % ||T1||/||T2|| : 8.0571 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 | 72 | | -0.240643 | | 1 2 | 2 2 | 73 | | 0.910433 | | 1 2 | 3 2 | 74 | | -0.271787 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.031650 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.042278 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.026907 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.025376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024634 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242643 6.602642 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242643 6.602643 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.132478537750387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4567 % Double Excitation Contribution (+/-): 0.2154 % / 1.3280 % ||T1||/||T2|| : 7.9871 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 | 72 | | 0.939038 | | 1 2 | 2 2 | 73 | | 0.259248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031879 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.052325 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.025849 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.025861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024846 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.552879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2623184370 7.1380477748 2 0.4710744621 12.8185881798 3 0.5504739340 14.9791577162 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.112802767878577 @@ 3 2 -459.904046742783407 @@ 3 3 -459.824647270867047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3203 % Double Excitation Contribution : 6.6797 % ||T1||/||T2|| : 3.7377 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 | 80 | | 0.928721 | | 1 3 | 2 2 | 81 | | 0.209121 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.061591 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.125596 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.055717 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.055248 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.058504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193205 Printed all double excitations greater than 0.051690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2280 % Double Excitation Contribution : 5.7720 % ||T1||/||T2|| : 4.0404 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 | 80 | | -0.206722 | | 1 3 | 2 2 | 81 | | 0.917976 | | 1 3 | 3 2 | 82 | | -0.199180 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.050538 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.081167 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.088009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194142 Printed all double excitations greater than 0.048050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8931 % Double Excitation Contribution : 5.1069 % ||T1||/||T2|| : 4.3106 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 | 81 | | 0.197084 | | 1 3 | 3 2 | 82 | | 0.948016 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.061898 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058934 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194826 Printed all double excitations greater than 0.045197 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= 0.550474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262322 7.138143 2 0.471075 12.818599 3 0.550476 14.979201 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.824645698575353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3203 % Double Excitation Contribution : 6.6797 % ||T1||/||T2|| : 3.7378 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 | 80 | | 0.928723 | | 1 3 | 2 2 | 81 | | 0.209113 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.061591 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.125596 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.055717 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.055248 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.058504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193205 Printed all double excitations greater than 0.051690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2280 % Double Excitation Contribution : 5.7720 % ||T1||/||T2|| : 4.0404 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 | 80 | | -0.206710 | | 1 3 | 2 2 | 81 | | 0.917980 | | 1 3 | 3 2 | 82 | | -0.199176 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.050538 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.081167 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.088010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194142 Printed all double excitations greater than 0.048050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8931 % Double Excitation Contribution : 5.1069 % ||T1||/||T2|| : 4.3106 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 | 81 | | 0.197073 | | 1 3 | 3 2 | 82 | | 0.948018 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.061898 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058934 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194826 Printed all double excitations greater than 0.045197 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= 0.471075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262473 7.142262 2 0.471156 12.820805 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 -459.903965270749779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3630 % Double Excitation Contribution : 6.6370 % ||T1||/||T2|| : 3.7506 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 | 80 | | 0.928997 | | 1 3 | 2 2 | 81 | | 0.208938 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.061458 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.124839 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.055481 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.055070 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.058241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193249 Printed all double excitations greater than 0.051525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2668 % Double Excitation Contribution : 5.7332 % ||T1||/||T2|| : 4.0549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.206584 | | 1 3 | 2 2 | 81 | | 0.918216 | | 1 3 | 3 2 | 82 | | -0.199175 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.050252 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.080810 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.087398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194182 Printed all double excitations greater than 0.047888 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262848 7.152455 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262847 7.152441 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.112273819321956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4591 % Double Excitation Contribution : 6.5409 % ||T1||/||T2|| : 3.7800 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 | 80 | | 0.929608 | | 1 3 | 2 2 | 81 | | 0.208559 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.061147 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.123122 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.054937 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.054651 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.057677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193349 Printed all double excitations greater than 0.051150 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.537630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2422264081 6.5913158561 2 0.4505477358 12.2600275429 3 0.5355537602 14.5731591331 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.132894796803100 @@ 3 2 -459.924573469118741 @@ 3 3 -459.839567444713794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4234 % Double Excitation Contribution (+/-): 0.2198 % / 1.3568 % ||T1||/||T2|| : 7.9011 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 | 80 | | 0.938715 | | 1 3 | 2 2 | 81 | | 0.259699 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.053457 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.026199 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.026143 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.032380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4704 % Double Excitation Contribution (+/-): 0.3317 % / 1.1979 % ||T1||/||T2|| : 8.0234 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 | 80 | | -0.240778 | | 1 3 | 2 2 | 81 | | 0.910325 | | 1 3 | 3 2 | 82 | | -0.271815 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.025521 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027028 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.031945 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.042575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5190 % Double Excitation Contribution (+/-): 0.2732 % / 1.2078 % ||T1||/||T2|| : 8.1562 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 | 81 | | 0.258285 | | 1 3 | 3 2 | 82 | | 0.947827 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.042085 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030274 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024339 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= 0.535554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242226 6.591302 2 0.450545 12.259956 3 0.535553 14.573133 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 -459.839568404563124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4234 % Double Excitation Contribution (+/-): 0.2198 % / 1.3568 % ||T1||/||T2|| : 7.9011 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 | 80 | | 0.938717 | | 1 3 | 2 2 | 81 | | 0.259690 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.053457 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.026199 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.026143 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.032381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4704 % Double Excitation Contribution (+/-): 0.3317 % / 1.1979 % ||T1||/||T2|| : 8.0234 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 | 80 | | -0.240766 | | 1 3 | 2 2 | 81 | | 0.910331 | | 1 3 | 3 2 | 82 | | -0.271805 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.025521 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027028 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.031945 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.042575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5190 % Double Excitation Contribution (+/-): 0.2732 % / 1.2078 % ||T1||/||T2|| : 8.1562 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 | 81 | | 0.258271 | | 1 3 | 3 2 | 82 | | 0.947832 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.042084 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030274 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.033196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024339 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= 0.450545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242352 6.594732 2 0.450610 12.261721 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.924511248457691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4339 % Double Excitation Contribution (+/-): 0.2183 % / 1.3479 % ||T1||/||T2|| : 7.9279 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 | 80 | | 0.938824 | | 1 3 | 2 2 | 81 | | 0.259538 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.053117 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.026103 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.026061 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.032214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4829 % Double Excitation Contribution (+/-): 0.3281 % / 1.1890 % ||T1||/||T2|| : 8.0571 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 | 80 | | -0.240643 | | 1 3 | 2 2 | 81 | | 0.910433 | | 1 3 | 3 2 | 82 | | -0.271787 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.025376 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.026907 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.031650 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.042278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024634 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242643 6.602642 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242643 6.602643 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.132478537750387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4567 % Double Excitation Contribution (+/-): 0.2154 % / 1.3280 % ||T1||/||T2|| : 7.9871 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 | 80 | | 0.939038 | | 1 3 | 2 2 | 81 | | 0.259248 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.052325 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.025849 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.025861 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024846 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.639928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5984659625 16.2850872414 2 0.6003057320 16.3351499179 3 0.6388973972 17.3852825465 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.776655242412801 @@ 4 2 -459.774815472847820 @@ 4 3 -459.736223807665283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9436 % Double Excitation Contribution : 5.0564 % ||T1||/||T2|| : 4.3332 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 | 51 | | 0.681850 | | 3 2 | 1 2 | 31 | | 0.681850 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059516 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.050073 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059516 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.050073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3808 % Double Excitation Contribution : 4.6192 % ||T1||/||T2|| : 4.5441 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 | 51 | | -0.677364 | | 3 2 | 1 2 | 31 | | 0.677364 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.047131 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047131 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.047131 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3030 % Double Excitation Contribution : 4.6970 % ||T1||/||T2|| : 4.5045 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 | 52 | | 0.675277 | | 3 2 | 2 2 | 32 | | -0.675277 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.010047 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.010047 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.011225 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.011225 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009610 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009610 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.014042 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.018877 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.041267 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.017650 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009397 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.041267 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009397 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.011809 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.017780 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.011809 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.017780 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.012100 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.041267 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.011809 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009397 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.017780 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.014042 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.012100 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.018877 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.041267 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.011809 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.017650 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009397 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.017780 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.037236 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.015907 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.016545 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.010723 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | 0.008817 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.037236 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.037236 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.015907 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.015907 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.016545 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.016545 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.037236 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.015907 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.016545 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | 0.010723 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | 0.008817 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | 0.010723 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.010723 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | 0.008817 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | -0.008817 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.028097 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.028097 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.013181 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.020212 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.014466 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.012576 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016208 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011116 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.009474 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011274 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.012125 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.012112 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.015817 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.013338 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.009474 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.011414 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.011274 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.009620 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.015386 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.009201 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016208 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.028097 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.009474 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011274 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.009987 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.012125 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.015299 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.015569 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.032270 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.012576 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.010300 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.009195 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016208 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010530 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.028020 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.018893 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014342 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016208 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.009987 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.012125 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.012112 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.015299 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.015569 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.028097 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.013181 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.020212 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.012125 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.015817 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.013338 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.009474 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.011414 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.011274 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.014466 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.012576 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016208 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.028020 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.018893 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014342 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016208 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011116 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.032270 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.012576 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.010300 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.009195 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016208 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010530 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.009620 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.015386 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.009201 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195247 Printed all double excitations greater than 0.008669 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= 0.638897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598467 16.285112 2 0.600306 16.335167 3 0.638898 17.385302 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.736223108568538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9436 % Double Excitation Contribution : 5.0564 % ||T1||/||T2|| : 4.3332 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 | 51 | | 0.681850 | | 3 2 | 1 2 | 31 | | 0.681850 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059516 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.050073 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059516 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.050073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3808 % Double Excitation Contribution : 4.6192 % ||T1||/||T2|| : 4.5441 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 | 51 | | -0.677364 | | 3 2 | 1 2 | 31 | | 0.677364 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.047131 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047131 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.047131 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3030 % Double Excitation Contribution : 4.6970 % ||T1||/||T2|| : 4.5045 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 | 52 | | 0.675277 | | 3 2 | 2 2 | 32 | | -0.675277 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.010047 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.010047 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.011225 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.011225 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009610 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009610 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.014042 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.018877 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.041267 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.017650 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009397 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.041267 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009397 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.011809 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.017780 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.011809 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.017780 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.012100 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.041267 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.011809 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009397 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.017780 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.014042 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.012100 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.018877 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.041267 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.011809 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.017650 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009397 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.017780 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.037236 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.015907 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.016545 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.010723 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | 0.008817 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.037236 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.037236 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.015907 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.015907 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.016545 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.016545 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.037236 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.015907 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.016545 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | 0.010723 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | 0.008817 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | 0.010723 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.010723 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | 0.008817 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | -0.008817 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.028097 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.028097 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.013181 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.020212 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.014466 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.012576 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016208 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011116 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.009474 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011274 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.012125 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.012112 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.015817 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.013338 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.009474 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.011414 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.011274 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.009620 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.015386 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.009201 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016208 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.028097 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.009474 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011274 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.009987 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.012125 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.015299 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.015569 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.032270 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.012576 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.010300 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.009195 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016208 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010530 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.028020 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.018893 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014342 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016208 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.009987 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.012125 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.012112 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.015299 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.015569 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.028097 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.013181 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.020212 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.012125 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.015817 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.013338 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.009474 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.011414 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.011274 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.014466 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.012576 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016208 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.028020 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.018893 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014342 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016208 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011116 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.032270 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.012576 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.010300 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.009195 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016208 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010530 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.009620 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.015386 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.009201 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195247 Printed all double excitations greater than 0.008669 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= 0.600306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598515 16.286416 2 0.600344 16.336190 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.774777244305938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9669 % Double Excitation Contribution : 5.0331 % ||T1||/||T2|| : 4.3438 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 | 51 | | 0.681932 | | 3 2 | 1 2 | 31 | | 0.681932 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059457 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049992 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059457 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194902 Printed all double excitations greater than 0.044869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3909 % Double Excitation Contribution : 4.6091 % ||T1||/||T2|| : 4.5493 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 | 51 | | -0.677401 | | 3 2 | 1 2 | 31 | | 0.677401 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.047052 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047052 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.047052 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042938 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598516 16.286459 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.776604849457897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9669 % Double Excitation Contribution : 5.0331 % ||T1||/||T2|| : 4.3438 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 | 51 | | 0.681932 | | 3 2 | 1 2 | 31 | | 0.681932 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.059457 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049992 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.059457 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194902 Printed all double excitations greater than 0.044869 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.614776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5801438854 15.7865181618 2 0.6014912964 16.3674107657 3 0.6141297398 16.7113203038 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.794977319517045 @@ 4 2 -459.773629908471150 @@ 4 3 -459.760991465111545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8558 % Double Excitation Contribution (+/-): 0.2100 % / 0.9343 % ||T1||/||T2|| : 9.2949 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 | 51 | | 0.685037 | | 3 2 | 1 2 | 31 | | 0.685037 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022226 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1789 % Double Excitation Contribution (+/-): 0.2299 % / 1.5912 % ||T1||/||T2|| : 7.3424 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 | 51 | | 0.690865 | | 3 2 | 1 2 | 31 | | -0.690865 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.050702 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028649 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198170 Printed all double excitations greater than 0.026990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8814 % Double Excitation Contribution (+/-): 0.1741 % / 0.9446 % ||T1||/||T2|| : 9.4018 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 | 52 | | 0.680626 | | 3 2 | 2 2 | 32 | | 0.680626 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004977 | | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.004249 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004977 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.006232 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.004249 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.006232 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.004795 | | 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | -0.006518 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.005441 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.009758 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.006060 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020873 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004742 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.012671 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.005932 | | 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.004398 | | 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.004786 | | 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | -0.004911 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.005487 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008316 | | 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | -0.007506 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.006060 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020873 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.005487 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004742 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008316 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.004795 | | 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | 0.006518 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.012671 | | 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | 0.007506 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.005441 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005932 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.009758 | | 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.004398 | | 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.004786 | | 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | 0.004911 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.004563 | | 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.005109 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004396 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.021152 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.004563 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.008743 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.009078 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.005572 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.021152 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.008743 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.009078 | | 1 1 3 2 | 20 13 1 2 | 78 84 | (-) 8378 | -0.005578 | | 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.004451 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004396 | | 1 1 3 2 | 18 15 1 2 | 76 86 | (-) 8576 | -0.005578 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.004451 | | 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | 0.004425 | | 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.005109 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.007445 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.014755 | | 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.006690 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.012298 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.009639 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.007146 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.005951 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004817 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.008266 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.005763 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.009162 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.007742 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.006028 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.006576 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.005004 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.004290 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.005851 | | 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.005605 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.005183 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005525 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.005427 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.005424 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004742 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004971 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.007793 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.007950 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.016008 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004543 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005701 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.006926 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.013512 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.004723 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.009145 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.006931 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.005427 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.005763 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.007793 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.007950 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.007445 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.014755 | | 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.006690 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.012298 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.009639 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.005424 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004971 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.009162 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.007742 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.006028 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.006576 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.005004 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.004290 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.005851 | | 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.005605 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004742 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.007146 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.005951 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.008266 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.006926 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.013512 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.004723 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.009145 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.006931 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.016008 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004543 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005701 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.005183 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004817 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.004231 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= 0.614130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580144 15.786516 2 0.601491 16.367407 3 0.614130 16.711321 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 -459.760991457891009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8558 % Double Excitation Contribution (+/-): 0.2100 % / 0.9343 % ||T1||/||T2|| : 9.2949 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 | 51 | | 0.685037 | | 3 2 | 1 2 | 31 | | 0.685037 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022226 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1789 % Double Excitation Contribution (+/-): 0.2299 % / 1.5912 % ||T1||/||T2|| : 7.3424 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 | 51 | | 0.690865 | | 3 2 | 1 2 | 31 | | -0.690865 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.050702 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028649 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198170 Printed all double excitations greater than 0.026990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8814 % Double Excitation Contribution (+/-): 0.1741 % / 0.9446 % ||T1||/||T2|| : 9.4018 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 | 52 | | 0.680627 | | 3 2 | 2 2 | 32 | | 0.680627 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004977 | | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.004249 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004977 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.006232 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.004249 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.006232 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.004795 | | 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | -0.006518 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.005441 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.009758 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.006060 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020873 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004742 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.012671 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.005932 | | 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.004398 | | 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.004786 | | 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | -0.004911 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.005487 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008316 | | 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | -0.007506 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.006060 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020873 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.005487 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004742 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008316 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.004795 | | 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | 0.006518 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.012671 | | 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | 0.007506 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.005441 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005932 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.009758 | | 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.004398 | | 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.004786 | | 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | 0.004911 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.004563 | | 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.005109 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004396 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.021152 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.004563 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.008743 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.009078 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.005572 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.021152 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.008743 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.009078 | | 1 1 3 2 | 20 13 1 2 | 78 84 | (-) 8378 | -0.005578 | | 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.004451 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004396 | | 1 1 3 2 | 18 15 1 2 | 76 86 | (-) 8576 | -0.005578 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.004451 | | 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | 0.004425 | | 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.005109 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.007445 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.014755 | | 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.006690 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.012298 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.009639 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.007146 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.005951 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004817 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.008266 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.005763 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.009162 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.007742 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.006028 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.006576 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.005004 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.004290 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.005851 | | 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.005605 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.005183 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.005525 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.005427 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.005424 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004742 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004971 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.007793 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.007950 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.016008 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004543 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005701 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.006926 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.013512 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.004723 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.009145 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.006931 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.005427 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.005763 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.007793 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.007950 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.007445 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.014755 | | 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.006690 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.012298 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.009639 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.005424 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004971 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.009162 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.007742 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.006028 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.006576 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.005004 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.004290 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.005851 | | 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.005605 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004742 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.007146 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.005951 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.008266 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.006926 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.013512 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.004723 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.009145 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.006931 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.016008 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004543 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005701 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.005183 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004817 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.005525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.004231 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= 0.601491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580142 15.786475 2 0.601513 16.368009 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.773607933912956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8558 % Double Excitation Contribution (+/-): 0.2100 % / 0.9343 % ||T1||/||T2|| : 9.2949 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 | 51 | | 0.685037 | | 3 2 | 1 2 | 31 | | 0.685037 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022226 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1932 % Double Excitation Contribution (+/-): 0.2296 % / 1.5772 % ||T1||/||T2|| : 7.3719 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 | 51 | | 0.690911 | | 3 2 | 1 2 | 31 | | -0.690911 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.049792 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028639 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198185 Printed all double excitations greater than 0.026884 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580175 15.787351 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.794946703636583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8578 % Double Excitation Contribution (+/-): 0.2095 % / 0.9327 % ||T1||/||T2|| : 9.3031 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 | 51 | | 0.685044 | | 3 2 | 1 2 | 31 | | 0.685044 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022201 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021375 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1007003724 Total MP2 energy: -460.3475473592 Total CC2 energy: -460.3485127258 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4432055 | 12.06023 | 97272.360 | 97.06 | | ^1A1 | 2 | 0.6059593 | 16.48899 | 132992.697 | 97.73 | | ^1A1 | 3 | 0.6212626 | 16.90542 | 136351.383 | 97.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3317439 | 9.02721 | 72809.377 | 99.42 | | ^3A1 | 2 | 0.5556285 | 15.11942 | 121946.357 | 99.46 | | ^3A1 | 3 | 0.5666403 | 15.41907 | 124363.168 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2708173 | 7.36931 | 59437.536 | 96.55 | | ^1B1 | 2 | 0.4766744 | 12.97097 | 104617.929 | 96.56 | | ^1B1 | 3 | 0.5574645 | 15.16938 | 122349.319 | 97.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2476877 | 6.73992 | 54361.156 | 99.09 | | ^3B1 | 2 | 0.4543607 | 12.36378 | 99720.636 | 99.00 | | ^3B1 | 3 | 0.5411871 | 14.72645 | 118776.831 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2708173 | 7.36931 | 59437.536 | 96.55 | | ^1B2 | 2 | 0.4766744 | 12.97097 | 104617.929 | 96.56 | | ^1B2 | 3 | 0.5574645 | 15.16938 | 122349.319 | 97.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2476877 | 6.73992 | 54361.156 | 99.09 | | ^3B2 | 2 | 0.4543607 | 12.36378 | 99720.636 | 99.00 | | ^3B2 | 3 | 0.5411871 | 14.72645 | 118776.831 | 99.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6059594 | 16.48899 | 132992.713 | 97.32 | | ^1A2 | 2 | 0.6080796 | 16.54669 | 133458.053 | 97.45 | | ^1A2 | 3 | 0.6474383 | 17.61769 | 142096.281 | 97.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5853762 | 15.92890 | 128475.235 | 99.30 | | ^3A2 | 2 | 0.6099584 | 16.59781 | 133870.396 | 99.18 | | ^3A2 | 3 | 0.6195473 | 16.85874 | 135974.908 | 99.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9053072400 2 ^1A1 -459.7425534056 3 ^1A1 -459.7272501088 1 ^3A1 -460.0167687937 2 ^3A1 -459.7928842362 3 ^3A1 -459.7818724318 1 ^1B1 -460.0776953821 2 ^1B1 -459.8718383634 3 ^1B1 -459.7910482044 1 ^3B1 -460.1008250721 2 ^3B1 -459.8941520724 3 ^3B1 -459.8073256585 1 ^1B2 -460.0776953821 2 ^1B2 -459.8718383634 3 ^1B2 -459.7910482044 1 ^3B2 -460.1008250721 2 ^3B2 -459.8941520724 3 ^3B2 -459.8073256585 1 ^1A2 -459.7425533342 2 ^1A2 -459.7404330906 3 ^1A2 -459.7010744273 1 ^3A2 -459.7631364797 2 ^3A2 -459.7385543158 3 ^3A2 -459.7289654519 Total SCF energy: -460.1007003724 Total RSTAR energy: -460.3485127258 Total CCSD energy: -460.3661651394 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4402461 | 11.97971 | 96622.849 | 95.60 | | ^1A1 | 2 | 0.6004934 | 16.34026 | 131793.061 | 96.50 | | ^1A1 | 3 | 0.6158477 | 16.75807 | 135162.952 | 95.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3292555 | 8.95950 | 72263.222 | 99.20 | | ^3A1 | 2 | 0.5532322 | 15.05421 | 121420.432 | 99.26 | | ^3A1 | 3 | 0.5638463 | 15.34304 | 123749.966 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2661797 | 7.24312 | 58419.684 | 94.56 | | ^1B1 | 2 | 0.4733942 | 12.88171 | 103898.026 | 95.29 | | ^1B1 | 3 | 0.5528792 | 15.04461 | 121342.961 | 95.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2447572 | 6.66018 | 53717.989 | 98.71 | | ^3B1 | 2 | 0.4520811 | 12.30175 | 99220.329 | 98.78 | | ^3B1 | 3 | 0.5376302 | 14.62966 | 117996.191 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2661797 | 7.24312 | 58419.684 | 94.56 | | ^1B2 | 2 | 0.4733942 | 12.88171 | 103898.026 | 95.29 | | ^1B2 | 3 | 0.5528792 | 15.04461 | 121342.961 | 95.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2447572 | 6.66018 | 53717.989 | 98.71 | | ^3B2 | 2 | 0.4520811 | 12.30175 | 99220.329 | 98.78 | | ^3B2 | 3 | 0.5376302 | 14.62966 | 117996.191 | 98.83 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6004934 | 16.34026 | 131793.068 | 95.90 | | ^1A2 | 2 | 0.6021277 | 16.38473 | 132151.762 | 96.07 | | ^1A2 | 3 | 0.6399276 | 17.41331 | 140447.862 | 95.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5815668 | 15.82524 | 127639.161 | 99.03 | | ^3A2 | 2 | 0.6033775 | 16.41874 | 132426.048 | 98.79 | | ^3A2 | 3 | 0.6147759 | 16.72890 | 134927.717 | 99.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9259190419 2 ^1A1 -459.7656717630 3 ^1A1 -459.7503174114 1 ^3A1 -460.0369096721 2 ^3A1 -459.8129329383 3 ^3A1 -459.8023188010 1 ^1B1 -460.0999854731 2 ^1B1 -459.8927708950 3 ^1B1 -459.8132859214 1 ^3B1 -460.1214079681 2 ^3B1 -459.9140840503 3 ^3B1 -459.8285349291 1 ^1B2 -460.0999854731 2 ^1B2 -459.8927708950 3 ^1B2 -459.8132859214 1 ^3B2 -460.1214079681 2 ^3B2 -459.9140840503 3 ^3B2 -459.8285349291 1 ^1A2 -459.7656717303 2 ^1A2 -459.7640374004 3 ^1A2 -459.7262375879 1 ^3A2 -459.7845983261 2 ^3A2 -459.7627876632 3 ^3A2 -459.7513892213 Total SCF energy: -460.1007003724 Total RSTAR energy: -460.3661651394 Total CC3 energy: -460.3751212049 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4376362 | 11.90869 | 96050.037 | 94.79 | | ^1A1 | 2 | 0.5985184 | 16.28651 | 131359.602 | 95.73 | | ^1A1 | 3 | 0.6137286 | 16.70040 | 134697.847 | 94.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3293307 | 8.96155 | 72279.741 | 99.08 | | ^3A1 | 2 | 0.5524410 | 15.03268 | 121246.785 | 99.13 | | ^3A1 | 3 | 0.5628340 | 15.31549 | 123527.779 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2628474 | 7.15244 | 57688.333 | 93.46 | | ^1B1 | 2 | 0.4711559 | 12.82081 | 103406.774 | 94.27 | | ^1B1 | 3 | 0.5504755 | 14.97920 | 120815.408 | 94.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2426427 | 6.60264 | 53253.909 | 98.46 | | ^3B1 | 2 | 0.4506100 | 12.26172 | 98897.453 | 98.48 | | ^3B1 | 3 | 0.5355528 | 14.57313 | 117540.252 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2628474 | 7.15244 | 57688.333 | 93.46 | | ^1B2 | 2 | 0.4711559 | 12.82081 | 103406.774 | 94.27 | | ^1B2 | 3 | 0.5504755 | 14.97920 | 120815.408 | 94.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2426427 | 6.60264 | 53253.909 | 98.46 | | ^3B2 | 2 | 0.4506100 | 12.26172 | 98897.453 | 98.48 | | ^3B2 | 3 | 0.5355528 | 14.57313 | 117540.252 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5985164 | 16.28646 | 131359.155 | 94.97 | | ^1A2 | 2 | 0.6003440 | 16.33619 | 131760.268 | 95.39 | | ^1A2 | 3 | 0.6388981 | 17.38530 | 140221.923 | 95.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5801745 | 15.78735 | 127333.584 | 98.86 | | ^3A2 | 2 | 0.6015133 | 16.36801 | 132016.902 | 98.19 | | ^3A2 | 3 | 0.6141297 | 16.71132 | 134785.899 | 98.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9374850311 2 ^1A1 -459.7766028158 3 ^1A1 -459.7613926506 1 ^3A1 -460.0457904691 2 ^3A1 -459.8226801987 3 ^3A1 -459.8122872270 1 ^1B1 -460.1122738193 2 ^1B1 -459.9039652707 3 ^1B1 -459.8246456986 1 ^3B1 -460.1324785378 2 ^3B1 -459.9245112485 3 ^3B1 -459.8395684046 1 ^1B2 -460.1122738193 2 ^1B2 -459.9039652707 3 ^1B2 -459.8246456986 1 ^3B2 -460.1324785378 2 ^3B2 -459.9245112485 3 ^3B2 -459.8395684046 1 ^1A2 -459.7766048495 2 ^1A2 -459.7747772443 3 ^1A2 -459.7362231086 1 ^3A2 -459.7949467036 2 ^3A2 -459.7736079339 3 ^3A2 -459.7609914579 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4576.751 1159.531 Date and time (Linux) : Thu Jan 16 10:00:48 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 16 minutes 17 seconds Total wall time used in DALTON: 19 minutes 20 seconds Date and time (Linux) : Thu Jan 16 10:00:48 2020 Host name : nazare094.cluster