************************************************************************ *************** 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 08:25:59 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.900 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" 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 0.05322524 Isotope 1 1 : 0.00000000 0.00000000 -1.84677476 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8467747550 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0532252450 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 : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.990273 0.000000 1.000000 0.000000 IC 0.990273 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 510343.13 MHz ( 17.023214 cm-1) @ Nuclear repulsion energy : 8.947368421053 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.94194559 -2.39418673 -7.98614729 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 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 -104.884545 -10.696354 -8.074059 -2.564208 -0.685198 -0.263259 -0.222224 -0.069961 -0.016340 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 08:25:59 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.856389576 1.48D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002125 @ MULPOP H 0.13; Cl -0.13; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.997878715 2.94D-01 -1.41D-01 5 2 2 0 Virial theorem: -V/T = 1.998024 @ MULPOP H -0.04; Cl 0.04; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.006268622 7.96D-02 -8.39D-03 5 2 2 0 Virial theorem: -V/T = 1.998723 @ MULPOP H -0.02; Cl 0.02; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.006996186 1.58D-02 -7.28D-04 5 2 2 0 Virial theorem: -V/T = 1.998558 @ MULPOP H -0.00; Cl 0.00; ----------------------------------------------------------------------------- @ 5 -460.007034964 1.72D-03 -3.88D-05 5 2 2 0 Virial theorem: -V/T = 1.998558 @ MULPOP H 0.01; Cl -0.01; ----------------------------------------------------------------------------- @ 6 -460.007035338 2.16D-04 -3.74D-07 5 2 2 0 Virial theorem: -V/T = 1.998562 @ MULPOP H 0.01; Cl -0.01; ----------------------------------------------------------------------------- @ 7 -460.007035344 5.28D-05 -6.10D-09 5 2 2 0 Virial theorem: -V/T = 1.998562 @ MULPOP H 0.01; Cl -0.01; ----------------------------------------------------------------------------- @ 8 -460.007035344 1.20D-05 -3.77D-10 5 2 2 0 Virial theorem: -V/T = 1.998562 @ MULPOP H 0.01; Cl -0.01; ----------------------------------------------------------------------------- @ 9 -460.007035344 7.59D-07 -1.71D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.007035344200 7.59D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.83034889 -10.56539704 -8.03646148 -1.18485848 -0.67186636 0.20007702 0.48328644 0.73642572 0.97498498 1.01727144 1.55985097 3.11804021 3.32926695 2 B1 -8.02867767 -0.47953224 0.74038526 0.87343972 1.88456302 3 B2 -8.02867767 -0.47953224 0.74038526 0.87343972 1.88456302 4 A2 0.97498498 E(LUMO) : 0.20007702 au (symmetry 1) - E(HOMO) : -0.47953224 au (symmetry 3) ------------------------------------------ gap : 0.67960926 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.007035344200 @ Nuclear repulsion: 8.947368421053 @ Electronic energy: -468.954403765253 @ Final gradient norm: 0.000000759445 Date and time (Linux) : Thu Jan 16 08:25:59 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 0.0007 -0.0034 0.5245 -0.6575 -0.0755 1.3994 2 H :s -0.0001 -0.0021 0.0025 -0.2464 0.2711 -2.1125 -0.8007 3 H :pz -0.0000 0.0002 -0.0008 0.0560 -0.0333 -0.0115 -0.1373 4 Cl :s 1.0000 -0.0001 0.0000 -0.0021 -0.0016 -0.0256 0.0261 5 Cl :s 0.0001 -1.0022 0.0069 -0.0208 -0.0037 -0.1488 0.1649 6 Cl :s 0.0007 -0.0115 -0.0036 0.8577 0.3707 0.0603 0.1978 7 Cl :s 0.0003 0.0017 0.0009 -0.0914 0.2032 1.5797 -0.7062 8 Cl :pz -0.0001 0.0075 0.9999 0.0260 -0.0227 0.0039 -0.0630 9 Cl :pz 0.0000 0.0025 0.0003 -0.1471 0.7623 -0.2704 -0.2443 10 Cl :pz -0.0001 -0.0024 -0.0014 0.0746 -0.1303 -0.7803 1.0910 11 Cl :dxx -0.0003 0.0029 0.0007 -0.0054 0.0152 -0.0265 -0.0971 12 Cl :dyy -0.0003 0.0029 0.0007 -0.0054 0.0152 -0.0265 -0.0971 13 Cl :dzz -0.0003 0.0023 0.0002 0.0084 -0.0356 -0.0319 0.2654 Orbital 8 9 10 11 12 13 1 H :s 0.0183 0.0000 0.1588 1.7990 3.9537 -2.6876 2 H :s 0.0009 0.0000 -2.0843 -0.8456 -1.2976 1.9623 3 H :pz -0.1711 -0.0000 -0.2649 -0.5583 1.8922 -1.0485 4 Cl :s 0.1155 0.0000 -0.1933 0.0737 -0.0871 0.0846 5 Cl :s 0.7388 0.0000 -1.2688 0.4765 -0.8533 -0.0229 6 Cl :s 1.7059 -0.0000 -2.9411 0.8687 -2.8371 -2.2548 7 Cl :s -2.5024 -0.0000 5.3924 -1.6498 -0.3869 -1.2833 8 Cl :pz 0.1037 -0.0000 0.0858 -0.0783 0.5462 -0.3570 9 Cl :pz 1.2385 0.0000 0.9492 -0.1599 2.7967 -1.9076 10 Cl :pz -1.3827 0.0000 -1.9250 0.7949 -0.8220 1.1258 11 Cl :dxx 0.0799 -0.5000 -0.2489 0.3374 0.6432 0.9081 12 Cl :dyy 0.0799 0.5000 -0.2489 0.3374 0.6432 0.9081 13 Cl :dzz 0.3283 0.0000 -0.0463 -0.4426 -0.4209 1.5220 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0002 -0.0316 0.1139 -0.2833 1.2120 2 Cl :px 1.0000 0.0019 0.1835 0.0469 -0.0582 3 Cl :px -0.0019 -0.9689 1.7386 0.4486 -0.4372 4 Cl :px 0.0002 -0.0220 -2.0390 -0.3548 0.0018 5 Cl :dxz -0.0003 0.0201 -0.1110 0.8179 0.8297 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0002 -0.0316 0.1139 -0.2833 1.2120 2 Cl :py 1.0000 0.0019 0.1835 0.0469 -0.0582 3 Cl :py -0.0019 -0.9689 1.7386 0.4486 -0.4372 4 Cl :py 0.0002 -0.0220 -2.0390 -0.3548 0.0018 5 Cl :dyz -0.0003 0.0201 -0.1110 0.8179 0.8297 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:25:59 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8303 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5654 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0365 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0287 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0287 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.1520689665961186 Iter. 1: Coupled cluster CC2 energy : -460.1520662068034540 Iter. 2: Coupled cluster CC2 energy : -460.1523657444372475 Iter. 3: Coupled cluster CC2 energy : -460.1523815417177161 Iter. 4: Coupled cluster CC2 energy : -460.1523797815233365 Iter. 5: Coupled cluster CC2 energy : -460.1523797390599952 Iter. 6: Coupled cluster CC2 energy : -460.1523797426974625 CC2 energy converged to within 0.10D-07 is -460.152379742697 Final 2-norm of the CC vector function: 1.99356516D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0070353442 Total MP2 energy: -460.1520689666 Total CC2 energy: -460.1523797427 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5747462125 15.6396400126 2 0.8105172746 22.0552969670 3 0.8552604840 23.2728216293 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.577633530159005 @@ 1 2 -459.341862468131239 @@ 1 3 -459.297119258714815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3567 % Double Excitation Contribution : 2.6433 % ||T1||/||T2|| : 6.0689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.979954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.044065 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.041307 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.061651 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.039670 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.042869 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.035576 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.039670 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.042869 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.035576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197339 Printed all double excitations greater than 0.032516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8855 % Double Excitation Contribution : 2.1145 % ||T1||/||T2|| : 6.8039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.912135 | | 2 2 | 2 1 | 18 | | 0.228615 | | 3 3 | 2 1 | 21 | | 0.228615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.038729 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.037773 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.040029 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.040030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7163 % Double Excitation Contribution : 1.2837 % ||T1||/||T2|| : 8.7692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.701483 | | 3 3 | 1 1 | 20 | | -0.701483 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.027195 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.027195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022660 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5298150864 14.4170018757 2 0.7067932619 19.2328230075 3 0.7621531181 20.7392413225 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.622564656318900 @@ 1 2 -459.445586480762813 @@ 1 3 -459.390226624630884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3224 % Double Excitation Contribution (+/-): 0.1811 % / 0.4964 % ||T1||/||T2|| : 12.1074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.955277 | | 1 1 | 2 2 | 10 | | -0.236301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019932 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.019808 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018606 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.017594 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.018893 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018606 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.017594 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.018893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5111 % Double Excitation Contribution (+/-): 0.1122 % / 0.3767 % ||T1||/||T2|| : 14.2671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.241655 | | 1 1 | 2 2 | 10 | | 0.931544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.016960 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.014406 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.017976 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.017976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7759 % Double Excitation Contribution (+/-): 0.0761 % / 0.1480 % ||T1||/||T2|| : 21.0994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 11 | | -0.211438 | | 2 2 | 1 1 | 17 | | 0.668725 | | 3 3 | 1 1 | 20 | | 0.668726 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.010609 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.010608 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010434 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.010608 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.010608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199776 Printed all double excitations greater than 0.009468 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3907241105 10.6321438910 2 0.6126321244 16.6705681152 3 0.8400936357 22.8601106947 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.761655632195527 @@ 2 2 -459.539747618341039 @@ 2 3 -459.312286106948704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8472 % Double Excitation Contribution : 2.1528 % ||T1||/||T2|| : 6.7418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.980820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.035230 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.041999 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.031120 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.039118 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.040148 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.048698 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.029683 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.031120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197836 Printed all double excitations greater than 0.029345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2646 % Double Excitation Contribution : 1.7354 % ||T1||/||T2|| : 7.5249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.975211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.047614 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.032543 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.030519 | | 4 1 3 1 | 1 6 1 1 | 15 6 | 90 | -0.027546 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.030519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198257 Printed all double excitations greater than 0.026347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9261 % Double Excitation Contribution : 2.0739 % ||T1||/||T2|| : 6.8716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.981931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.042463 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.029052 | | 2 1 1 1 | 3 6 2 2 | 6 14 | 201 | -0.029842 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.038276 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.031341 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | 0.029842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197915 Printed all double excitations greater than 0.028802 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3709117883 10.0930231793 2 0.5679519186 15.4547578694 3 0.8121389208 22.0994242056 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.781467954403240 @@ 2 2 -459.584427824110946 @@ 2 3 -459.340240821903421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3531 % Double Excitation Contribution (+/-): 0.1787 % / 0.4683 % ||T1||/||T2|| : 12.3925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.975167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.017547 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018978 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.020113 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.019207 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.025069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5516 % Double Excitation Contribution (+/-): 0.1064 % / 0.3420 % ||T1||/||T2|| : 14.9007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.970196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.014747 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.014747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199551 Printed all double excitations greater than 0.013392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4647 % Double Excitation Contribution (+/-): 0.1307 % / 0.4047 % ||T1||/||T2|| : 13.6307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.976672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.020917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014633 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3907241105 10.6321438910 2 0.6126321244 16.6705681152 3 0.8400936357 22.8601106947 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.761655632195527 @@ 3 2 -459.539747618341039 @@ 3 3 -459.312286106948704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8472 % Double Excitation Contribution : 2.1528 % ||T1||/||T2|| : 6.7418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.980820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.039118 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.041999 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.031120 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.035230 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.040148 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.048698 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.029683 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.031120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197836 Printed all double excitations greater than 0.029345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2646 % Double Excitation Contribution : 1.7354 % ||T1||/||T2|| : 7.5249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.975211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.032543 | | 1 1 3 1 | 8 6 1 1 | 15 6 | 90 | -0.027546 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.030519 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.047614 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.030519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198257 Printed all double excitations greater than 0.026347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9261 % Double Excitation Contribution : 2.0739 % ||T1||/||T2|| : 6.8716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.981931 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.029052 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | 0.029842 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.042463 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.038276 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.031341 | | 1 1 3 1 | 6 7 1 2 | 13 15 | 223 | 0.029842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197915 Printed all double excitations greater than 0.028802 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3709117883 10.0930231793 2 0.5679519186 15.4547578694 3 0.8121389208 22.0994242056 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.781467954403240 @@ 3 2 -459.584427824110946 @@ 3 3 -459.340240821903421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3531 % Double Excitation Contribution (+/-): 0.1787 % / 0.4683 % ||T1||/||T2|| : 12.3925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.975167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.020113 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.017547 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.019207 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.025069 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5516 % Double Excitation Contribution (+/-): 0.1064 % / 0.3420 % ||T1||/||T2|| : 14.9007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.970196 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.014747 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.014747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199551 Printed all double excitations greater than 0.013392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4647 % Double Excitation Contribution (+/-): 0.1307 % / 0.4047 % ||T1||/||T2|| : 13.6307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.976672 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | 0.020917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014633 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8545382698 23.2531691807 2 0.8552604765 23.2728214254 3 0.9214931848 25.0751050997 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.297841472930600 @@ 4 2 -459.297119266206494 @@ 4 3 -459.230886557850340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5631 % Double Excitation Contribution : 1.4369 % ||T1||/||T2|| : 8.2820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.699868 | | 3 2 | 1 1 | 3 | | 0.699869 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.027144 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.027144 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.027144 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.027144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5625 % Double Excitation Contribution : 1.4375 % ||T1||/||T2|| : 8.2804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700913 | | 3 2 | 1 1 | 3 | | 0.700960 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.027176 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.027174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6508 % Double Excitation Contribution : 1.3492 % ||T1||/||T2|| : 8.5510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.700229 | | 3 2 | 2 1 | 4 | | -0.700232 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.028738 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.028738 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.028738 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.028738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023231 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8168884733 22.2286661044 2 0.8573066645 23.3285010340 3 0.8820417454 24.0015768230 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.335491269368731 @@ 4 2 -459.295073078177211 @@ 4 3 -459.270337997306910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6254 % Double Excitation Contribution (+/-): 0.0917 % / 0.2829 % ||T1||/||T2|| : 16.3079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703340 | | 3 2 | 1 1 | 3 | | 0.703339 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.012816 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.012816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199625 Printed all double excitations greater than 0.012241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5737 % Double Excitation Contribution (+/-): 0.0886 % / 0.3377 % ||T1||/||T2|| : 15.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703781 | | 3 2 | 1 1 | 3 | | -0.703781 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009979 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.002910 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009625 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.002911 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004251 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005517 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004251 | | 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | -0.002781 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.005656 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.002716 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005517 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009625 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.005655 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.002716 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.005380 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006301 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.008537 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007983 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004359 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.002937 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005688 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.007983 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.003438 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.005310 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.003132 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.005310 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.005049 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003312 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005390 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.003312 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005688 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.007983 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.005310 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.003311 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.005380 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | 0.006301 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008537 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.003438 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.005049 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007983 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.005310 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003311 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.004359 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005390 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.002937 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003132 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.005011 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.002656 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010644 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.008881 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.004082 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.004024 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.005011 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | -0.003828 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004708 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005569 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.005229 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.010144 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.008880 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004023 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.005011 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.005011 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | 0.003339 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.007898 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.003803 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004743 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | 0.003339 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.004715 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.004708 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.003730 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.004708 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.004708 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.010144 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.005229 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.005569 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | 0.007686 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.007898 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.003730 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.005228 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005228 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.003803 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | -0.003016 | | 1 1 3 2 | 4 7 1 1 | 11 13 | (+) 191 | 0.002663 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.007973 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.004804 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.003551 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003535 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.005688 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.007973 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.004545 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.005097 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.004803 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.007973 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.002639 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010628 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.005939 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.004365 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | -0.003523 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003554 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003814 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.003551 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.004804 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.004786 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003535 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005688 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.007973 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.004545 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.005097 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.004804 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003635 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005387 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006649 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.002639 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004786 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003635 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010628 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005387 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | 0.005939 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | -0.004365 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | 0.003523 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006649 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003554 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199573 Printed all double excitations greater than 0.002612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7077 % Double Excitation Contribution (+/-): 0.0640 % / 0.2283 % ||T1||/||T2|| : 18.4694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.700563 | | 3 2 | 2 1 | 4 | | 0.700580 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.013582 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.013581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199707 Printed all double excitations greater than 0.010813 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.1523797426974625 Iter. 1: Coupled cluster CCSD energy : -460.1649453710766693 Iter. 2: Coupled cluster CCSD energy : -460.1674134544067556 Iter. 3: Coupled cluster CCSD energy : -460.1675221104937918 Iter. 4: Coupled cluster CCSD energy : -460.1675182924216756 Iter. 5: Coupled cluster CCSD energy : -460.1675158254489020 Iter. 6: Coupled cluster CCSD energy : -460.1675166293761663 Iter. 7: Coupled cluster CCSD energy : -460.1675165848687925 Iter. 8: Coupled cluster CCSD energy : -460.1675165803030154 CCSD energy converged to within 0.10D-07 is -460.167516580303 Final 2-norm of the CC vector function: 6.52435828D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0070353442 Total RSTAR energy: -460.1523797427 Total CCSD energy: -460.1675165803 +--------------------------------------------+ ! 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: 551 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 0.5681328250 15.4596805845 2 0.8015007706 21.8099454124 3 0.8495323950 23.1169523986 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.599383755260135 @@ 1 2 -459.366015809739565 @@ 1 3 -459.317984185322985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8435 % Double Excitation Contribution : 4.1565 % ||T1||/||T2|| : 4.8019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.972322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.051686 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.048718 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.076822 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.044430 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.044668 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.047218 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.044430 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.044668 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.047218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195799 Printed all double excitations greater than 0.040775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9207 % Double Excitation Contribution : 4.0793 % ||T1||/||T2|| : 4.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.900471 | | 2 2 | 2 1 | 18 | | 0.224694 | | 3 3 | 2 1 | 21 | | 0.224694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.048674 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.055413 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.046562 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.046562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195878 Printed all double excitations greater than 0.040395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2348 % Double Excitation Contribution : 2.7652 % ||T1||/||T2|| : 5.9300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.696462 | | 3 3 | 1 1 | 20 | | -0.696462 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.043394 | | 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | -0.034172 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.043394 | | 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | -0.034172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033258 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.5248745323 14.2825625591 2 0.7016560881 19.0930333959 3 0.7606622607 20.6986730288 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.642642048051300 @@ 1 2 -459.465860492227364 @@ 1 3 -459.406854319643116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0071 % Double Excitation Contribution (+/-): 0.1867 % / 0.8062 % ||T1||/||T2|| : 9.9858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.954920 | | 1 1 | 2 2 | 10 | | -0.233563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.023723 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.024635 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.021423 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.020760 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.021071 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.021423 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.020760 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.021071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2020 % Double Excitation Contribution (+/-): 0.1201 % / 0.6779 % ||T1||/||T2|| : 11.1498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.237983 | | 1 1 | 2 2 | 10 | | 0.933562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022720 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019124 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022599 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6324 % Double Excitation Contribution (+/-): 0.1052 % / 0.2624 % ||T1||/||T2|| : 16.4639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 11 | | -0.203729 | | 2 2 | 1 1 | 17 | | 0.668830 | | 3 3 | 1 1 | 20 | | 0.668830 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012289 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.013210 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.013210 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.013210 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.013210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199632 Printed all double excitations greater than 0.012125 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.3877507321 10.5512341485 2 0.6082477519 16.5512632705 3 0.8304565061 22.5978710572 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.779765848216300 @@ 2 2 -459.559268828448808 @@ 2 3 -459.337060074201588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9252 % Double Excitation Contribution : 3.0748 % ||T1||/||T2|| : 5.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.975977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.040663 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.044445 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.037306 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.053556 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.042660 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.058090 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.037306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.035070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1394 % Double Excitation Contribution : 2.8606 % ||T1||/||T2|| : 5.8274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.066322 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.044479 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.036479 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.036479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9022 % Double Excitation Contribution : 4.0978 % ||T1||/||T2|| : 4.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.971721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.040824 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.057811 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.054806 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.045667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195859 Printed all double excitations greater than 0.040486 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.3686476907 10.0314139505 2 0.5651094829 15.3774112596 3 0.8044932177 21.8913740416 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.798868889576283 @@ 2 2 -459.602407097413561 @@ 2 3 -459.363023362587342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1564 % Double Excitation Contribution (+/-): 0.1745 % / 0.6690 % ||T1||/||T2|| : 10.8418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.021014 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018413 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.021850 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.020913 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.029885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3410 % Double Excitation Contribution (+/-): 0.1038 % / 0.5552 % ||T1||/||T2|| : 12.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.016990 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.018994 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016752 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.018994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0054 % Double Excitation Contribution (+/-): 0.1443 % / 0.8503 % ||T1||/||T2|| : 9.9774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.976044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.023396 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.030918 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.021317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019945 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.3877507321 10.5512341485 2 0.6082477519 16.5512632705 3 0.8304565061 22.5978710572 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.779765848216300 @@ 3 2 -459.559268828448864 @@ 3 3 -459.337060074201588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9252 % Double Excitation Contribution : 3.0748 % ||T1||/||T2|| : 5.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.975977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.053556 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.044445 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.037306 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.040663 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.042660 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.058090 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.037306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.035070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1394 % Double Excitation Contribution : 2.8606 % ||T1||/||T2|| : 5.8274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.044479 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.036479 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.066322 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.036479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9022 % Double Excitation Contribution : 4.0978 % ||T1||/||T2|| : 4.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.971721 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.040824 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.057811 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.054806 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.045667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195859 Printed all double excitations greater than 0.040486 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.3686476907 10.0314139505 2 0.5651094829 15.3774112596 3 0.8044932177 21.8913740416 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.798868889576283 @@ 3 2 -459.602407097413561 @@ 3 3 -459.363023362587342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1564 % Double Excitation Contribution (+/-): 0.1745 % / 0.6690 % ||T1||/||T2|| : 10.8418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021850 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.021014 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.020913 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.029885 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3410 % Double Excitation Contribution (+/-): 0.1038 % / 0.5552 % ||T1||/||T2|| : 12.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.016990 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016752 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.018994 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.018994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0054 % Double Excitation Contribution (+/-): 0.1443 % / 0.8503 % ||T1||/||T2|| : 9.9774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.976044 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.023396 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.021317 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | 0.030918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019945 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.8476765515 23.0664523281 2 0.8495319435 23.1169401127 3 0.9159636657 24.9246392295 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.319840028822682 @@ 4 2 -459.317984636821166 @@ 4 3 -459.251552914612489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0574 % Double Excitation Contribution : 2.9426 % ||T1||/||T2|| : 5.7431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694840 | | 3 2 | 1 1 | 3 | | 0.694840 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.023723 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013279 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013279 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.017203 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008754 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.023723 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.017203 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008754 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.016777 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.015698 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.033846 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.033846 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.007130 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.018761 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.018761 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.012721 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.012722 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.033846 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.018761 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.016777 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.015698 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.007130 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.012721 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.033846 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.018761 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.012722 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.034252 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.014380 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.034252 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.014662 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.014841 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.027345 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.010149 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.014380 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.034252 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.034252 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.014662 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.008489 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.014662 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.014841 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.014841 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.014662 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.014841 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.027345 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.010149 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.008489 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.027345 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.027345 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.010149 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.010149 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.024698 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.016444 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.006867 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.024698 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012773 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.016444 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.024698 | | 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.006949 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.021595 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007374 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007399 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.014574 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.016444 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.024698 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012773 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.016444 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.008241 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.021595 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.014574 | | 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | -0.006949 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.021595 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.021595 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.008241 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007374 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007399 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.014574 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.014574 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.006867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.006862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8842 % Double Excitation Contribution : 3.1158 % ||T1||/||T2|| : 5.5763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695205 | | 3 2 | 1 1 | 3 | | 0.695206 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.043315 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.043315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4298 % Double Excitation Contribution : 2.5702 % ||T1||/||T2|| : 6.1568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.696284 | | 3 2 | 2 1 | 4 | | -0.696285 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.036206 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.036206 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.036206 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.036206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032064 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.8127716333 22.1166411897 2 0.8487301846 23.0951231440 3 0.8784341018 23.9034078477 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.354744946963933 @@ 4 2 -459.318786395694019 @@ 4 3 -459.289082478485284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3483 % Double Excitation Contribution (+/-): 0.0987 % / 0.5530 % ||T1||/||T2|| : 12.3471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702458 | | 3 2 | 1 1 | 3 | | 0.702458 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.016371 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.016371 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017240 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9846 % Double Excitation Contribution (+/-): 0.1303 % / 0.8851 % ||T1||/||T2|| : 9.8732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702214 | | 3 2 | 1 1 | 3 | | -0.702214 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.021261 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.027335 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.027335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4636 % Double Excitation Contribution (+/-): 0.0702 % / 0.4662 % ||T1||/||T2|| : 13.6170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.700194 | | 3 2 | 2 1 | 4 | | 0.700197 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.018830 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.018830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014648 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.1675165803030154 Iter. 1: Coupled cluster CC3 energy : -460.1694761292881140 Iter. 2: Coupled cluster CC3 energy : -460.1696125377639532 Iter. 3: Coupled cluster CC3 energy : -460.1696343902524973 Iter. 4: Coupled cluster CC3 energy : -460.1696345727110611 Iter. 5: Coupled cluster CC3 energy : -460.1696343485510852 Iter. 6: Coupled cluster CC3 energy : -460.1696342694420423 Iter. 7: Coupled cluster CC3 energy : -460.1696342382949183 Iter. 8: Coupled cluster CC3 energy : -460.1696342398349771 CC3 energy converged to within 0.10D-07 is -460.169634239835 Final 2-norm of the CC vector function: 9.90468436D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0070353442 Total RSTAR energy: -460.1675165803 Total CC3 energy: -460.1696342398 +--------------------------------------------+ ! 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: 551 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= 0.849532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5665502240 15.4166158202 2 0.7996687606 21.7600938850 3 0.8469287986 23.0461049378 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.603084015811135 @@ 1 2 -459.369965479251164 @@ 1 3 -459.322705441212690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2897 % Double Excitation Contribution : 4.7103 % ||T1||/||T2|| : 4.4978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054754 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.056090 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.081342 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.046524 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.048696 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.050545 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.046524 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.048696 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.050545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.043406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5175 % Double Excitation Contribution : 4.4825 % ||T1||/||T2|| : 4.6161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.897938 | | 2 2 | 2 1 | 18 | | 0.223458 | | 3 3 | 2 1 | 21 | | 0.223458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.050445 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.057973 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.048218 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.048218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2974 % Double Excitation Contribution : 3.7026 % ||T1||/||T2|| : 5.0998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.692888 | | 3 3 | 1 1 | 20 | | -0.692888 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.067913 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.067913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196262 Printed all double excitations greater than 0.038484 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= 0.846929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566551 15.416632 2 0.799671 21.760142 3 0.846931 23.046177 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.322702803325285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2897 % Double Excitation Contribution : 4.7103 % ||T1||/||T2|| : 4.4978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054754 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.056090 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.081342 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.046524 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.048696 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.050545 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.046524 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.048696 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.050545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.043406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5175 % Double Excitation Contribution : 4.4825 % ||T1||/||T2|| : 4.6161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.897938 | | 2 2 | 2 1 | 18 | | 0.223458 | | 3 3 | 2 1 | 21 | | 0.223458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.050445 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.057973 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.048218 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.048218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2974 % Double Excitation Contribution : 3.7026 % ||T1||/||T2|| : 5.0998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.692888 | | 3 3 | 1 1 | 20 | | -0.692888 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.067913 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.067913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196262 Printed all double excitations greater than 0.038484 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= 0.799671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566585 15.417567 2 0.799711 21.761233 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.369923632389032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2990 % Double Excitation Contribution : 4.7010 % ||T1||/||T2|| : 4.5025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054700 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.055963 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.081264 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.046480 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.048623 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.050489 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.046480 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.048623 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.050489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195242 Printed all double excitations greater than 0.043363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5227 % Double Excitation Contribution : 4.4773 % ||T1||/||T2|| : 4.6190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.897961 | | 2 2 | 2 1 | 18 | | 0.223465 | | 3 3 | 2 1 | 21 | | 0.223465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.050407 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.057944 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.048191 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.048191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195471 Printed all double excitations greater than 0.042319 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.566585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566736 15.421681 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.566736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566736 15.421680 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 -459.602897921773604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3462 % Double Excitation Contribution : 4.6538 % ||T1||/||T2|| : 4.5263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054462 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.055248 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.080957 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.046334 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.048291 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.050226 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.046334 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.048291 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.050226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195291 Printed all double excitations greater than 0.043146 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.760662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5239012514 14.2560782411 2 0.7005458470 19.0628222007 3 0.7590599004 20.6550705889 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.645732988390932 @@ 1 2 -459.469088392787000 @@ 1 3 -459.410574339408242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9003 % Double Excitation Contribution (+/-): 0.2047 % / 0.8950 % ||T1||/||T2|| : 9.4833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.954483 | | 1 1 | 2 2 | 10 | | -0.232908 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.025162 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.026061 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022311 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.022327 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.022499 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022311 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.022327 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.022499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1359 % Double Excitation Contribution (+/-): 0.1289 % / 0.7352 % ||T1||/||T2|| : 10.7109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.235979 | | 1 1 | 2 2 | 10 | | 0.933267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.023569 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019888 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023289 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6106 % Double Excitation Contribution (+/-): 0.1101 % / 0.2793 % ||T1||/||T2|| : 15.9942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 11 | | -0.202433 | | 2 2 | 1 1 | 17 | | 0.669093 | | 3 3 | 1 1 | 20 | | 0.669093 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012508 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.013406 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.013406 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.013406 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.013406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012480 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= 0.759060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523901 14.256066 2 0.700546 19.062827 3 0.759061 20.655092 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.410573556236329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9003 % Double Excitation Contribution (+/-): 0.2047 % / 0.8950 % ||T1||/||T2|| : 9.4833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.954483 | | 1 1 | 2 2 | 10 | | -0.232906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.025162 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.026061 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022311 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.022327 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.022499 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022311 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.022327 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.022499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1359 % Double Excitation Contribution (+/-): 0.1289 % / 0.7352 % ||T1||/||T2|| : 10.7109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.235977 | | 1 1 | 2 2 | 10 | | 0.933268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.023569 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019888 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023290 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6106 % Double Excitation Contribution (+/-): 0.1101 % / 0.2793 % ||T1||/||T2|| : 15.9943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 11 | | -0.202432 | | 2 2 | 1 1 | 17 | | 0.669093 | | 3 3 | 1 1 | 20 | | 0.669093 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012508 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.013406 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.013406 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.013406 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.013406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012480 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= 0.700546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523926 14.256763 2 0.700580 19.063755 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.469054119235864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9022 % Double Excitation Contribution (+/-): 0.2043 % / 0.8934 % ||T1||/||T2|| : 9.4918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.954496 | | 1 1 | 2 2 | 10 | | -0.232909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.025135 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.026037 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022292 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.022298 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.022476 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022292 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.022298 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.022476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1371 % Double Excitation Contribution (+/-): 0.1287 % / 0.7341 % ||T1||/||T2|| : 10.7189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.235999 | | 1 1 | 2 2 | 10 | | 0.933274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.023553 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019873 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023275 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018578 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524009 14.258999 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.645625634481576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9087 % Double Excitation Contribution (+/-): 0.2033 % / 0.8880 % ||T1||/||T2|| : 9.5201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.954534 | | 1 1 | 2 2 | 10 | | -0.232889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.025049 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.025959 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022246 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.022198 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.022393 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022246 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.022198 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.022393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020893 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.830457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3862645197 10.5107922515 2 0.6061117221 16.4931389449 3 0.8287846851 22.5523784925 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.783369720162284 @@ 2 2 -459.563522517710737 @@ 2 3 -459.340849554775787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5779 % Double Excitation Contribution : 3.4221 % ||T1||/||T2|| : 5.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.973964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.047714 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.047759 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.038109 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.057210 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045723 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.061162 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.038109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196548 Printed all double excitations greater than 0.036998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9208 % Double Excitation Contribution : 3.0792 % ||T1||/||T2|| : 5.6104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.968550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.069383 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.046084 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.037043 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.037043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.035095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4156 % Double Excitation Contribution : 4.5844 % ||T1||/||T2|| : 4.5621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.969080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.054322 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.060753 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.046347 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.056257 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.046369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195362 Printed all double excitations greater than 0.042822 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= 0.828785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386265 10.510809 2 0.606113 16.493175 3 0.828786 22.552406 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.340848535193516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5779 % Double Excitation Contribution : 3.4221 % ||T1||/||T2|| : 5.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.973964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.047714 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.047759 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.038109 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.057210 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045723 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.061162 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.038109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196548 Printed all double excitations greater than 0.036998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9208 % Double Excitation Contribution : 3.0792 % ||T1||/||T2|| : 5.6104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.968551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.069383 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.046084 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.037043 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.037043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.035095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4156 % Double Excitation Contribution : 4.5844 % ||T1||/||T2|| : 4.5621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.969080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.054322 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.060753 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.046347 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.056257 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.046369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195362 Printed all double excitations greater than 0.042822 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= 0.606113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386395 10.514331 2 0.606301 16.498282 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= 0.606301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386394 10.514329 2 0.606301 16.498279 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.563333635423646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6055 % Double Excitation Contribution : 3.3945 % ||T1||/||T2|| : 5.3347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.047078 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.047475 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.038046 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.056935 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045515 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.060902 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.038046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.036848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9371 % Double Excitation Contribution : 3.0629 % ||T1||/||T2|| : 5.6257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.968638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.069191 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.045962 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.037004 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.037004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035003 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386511 10.517510 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386511 10.517509 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 -459.783122895928443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6286 % Double Excitation Contribution : 3.3714 % ||T1||/||T2|| : 5.3536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.046551 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.047244 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.037992 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.056699 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045339 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.060687 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.037992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196600 Printed all double excitations greater than 0.036723 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.804493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3674163569 9.9979076518 2 0.5634172679 15.3313637468 3 0.8029870831 21.8503900342 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.802217882965635 @@ 2 2 -459.606216971955689 @@ 2 3 -459.366647156721854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0638 % Double Excitation Contribution (+/-): 0.1937 % / 0.7425 % ||T1||/||T2|| : 10.2866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.973462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.024463 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019915 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.023444 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022437 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2826 % Double Excitation Contribution (+/-): 0.1144 % / 0.6030 % ||T1||/||T2|| : 11.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.017639 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.019278 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.017031 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.019278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8551 % Double Excitation Contribution (+/-): 0.1539 % / 0.9910 % ||T1||/||T2|| : 9.2922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.975076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.032928 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.032365 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.026391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021400 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= 0.802987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367416 9.997902 2 0.563418 15.331380 3 0.802987 21.850396 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.366646948489972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0638 % Double Excitation Contribution (+/-): 0.1937 % / 0.7425 % ||T1||/||T2|| : 10.2866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.973463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.024463 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019915 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.023444 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022437 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2826 % Double Excitation Contribution (+/-): 0.1144 % / 0.6030 % ||T1||/||T2|| : 11.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.017639 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.019278 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.017031 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.019278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8551 % Double Excitation Contribution (+/-): 0.1539 % / 0.9910 % ||T1||/||T2|| : 9.2922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.975077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.032928 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.032365 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.026391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021400 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= 0.563418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367538 10.001211 2 0.563590 15.336068 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= 0.563590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367538 10.001212 2 0.563590 15.336066 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.606044152711888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0716 % Double Excitation Contribution (+/-): 0.1921 % / 0.7363 % ||T1||/||T2|| : 10.3299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.973537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.024128 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019771 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.023304 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022329 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2875 % Double Excitation Contribution (+/-): 0.1135 % / 0.5991 % ||T1||/||T2|| : 11.8045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.017591 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.019257 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.017011 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.019257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016882 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367630 10.003713 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.802004539635050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0770 % Double Excitation Contribution (+/-): 0.1910 % / 0.7320 % ||T1||/||T2|| : 10.3606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.973587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.023894 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019677 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.023209 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022253 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019215 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.830457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3862645197 10.5107922515 2 0.6061117221 16.4931389449 3 0.8287846851 22.5523784925 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.783369720162284 @@ 3 2 -459.563522517710737 @@ 3 3 -459.340849554775787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5779 % Double Excitation Contribution : 3.4221 % ||T1||/||T2|| : 5.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.973964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.057210 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.047759 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.038109 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.047714 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045723 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.061162 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.038109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196548 Printed all double excitations greater than 0.036998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9208 % Double Excitation Contribution : 3.0792 % ||T1||/||T2|| : 5.6104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.968550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.046084 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.037043 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.069383 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.037043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.035095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4156 % Double Excitation Contribution : 4.5844 % ||T1||/||T2|| : 4.5621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.969080 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.054322 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.046347 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.060753 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.056257 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.046369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195362 Printed all double excitations greater than 0.042822 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= 0.828785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386265 10.510809 2 0.606113 16.493175 3 0.828786 22.552406 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.340848535193516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5779 % Double Excitation Contribution : 3.4221 % ||T1||/||T2|| : 5.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.973964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.057210 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.047759 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.038109 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.047714 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045723 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.061162 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.038109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196548 Printed all double excitations greater than 0.036998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9208 % Double Excitation Contribution : 3.0792 % ||T1||/||T2|| : 5.6104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.968551 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.046084 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.037043 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.069383 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.037043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.035095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4156 % Double Excitation Contribution : 4.5844 % ||T1||/||T2|| : 4.5621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.969080 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.054322 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.046347 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.060753 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.056257 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.046369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195362 Printed all double excitations greater than 0.042822 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= 0.606113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386395 10.514331 2 0.606301 16.498282 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= 0.606301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386394 10.514329 2 0.606301 16.498279 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.563333635423646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6055 % Double Excitation Contribution : 3.3945 % ||T1||/||T2|| : 5.3347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974123 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.056935 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.047475 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.038046 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.047078 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045515 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.060902 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.038046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.036848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9371 % Double Excitation Contribution : 3.0629 % ||T1||/||T2|| : 5.6257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.968638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.045962 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.037004 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.069191 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.037004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035003 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386511 10.517510 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386511 10.517509 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 -459.783122895928443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6286 % Double Excitation Contribution : 3.3714 % ||T1||/||T2|| : 5.3536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.056699 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.047244 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.037992 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.046551 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045339 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.060687 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.037992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196600 Printed all double excitations greater than 0.036723 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.804493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3674163569 9.9979076518 2 0.5634172679 15.3313637468 3 0.8029870831 21.8503900342 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.802217882965635 @@ 3 2 -459.606216971955689 @@ 3 3 -459.366647156721854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0638 % Double Excitation Contribution (+/-): 0.1937 % / 0.7425 % ||T1||/||T2|| : 10.2866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.973462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.023444 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.024463 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022437 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031593 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2826 % Double Excitation Contribution (+/-): 0.1144 % / 0.6030 % ||T1||/||T2|| : 11.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.017639 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.017031 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.019278 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.019278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8551 % Double Excitation Contribution (+/-): 0.1539 % / 0.9910 % ||T1||/||T2|| : 9.2922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.975076 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.032928 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.026391 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | 0.032365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021400 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= 0.802987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367416 9.997902 2 0.563418 15.331380 3 0.802987 21.850396 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.366646948489972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0638 % Double Excitation Contribution (+/-): 0.1937 % / 0.7425 % ||T1||/||T2|| : 10.2866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.973463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.023444 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.024463 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022437 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031593 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2826 % Double Excitation Contribution (+/-): 0.1144 % / 0.6030 % ||T1||/||T2|| : 11.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.017639 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.017031 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.019278 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.019278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8551 % Double Excitation Contribution (+/-): 0.1539 % / 0.9910 % ||T1||/||T2|| : 9.2922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.975077 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.032928 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.026391 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | 0.032365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021400 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= 0.563418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367538 10.001211 2 0.563590 15.336068 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= 0.563590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367538 10.001212 2 0.563590 15.336066 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.606044152711888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0716 % Double Excitation Contribution (+/-): 0.1921 % / 0.7363 % ||T1||/||T2|| : 10.3299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.973537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.023304 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.024128 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022329 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031446 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2875 % Double Excitation Contribution (+/-): 0.1135 % / 0.5991 % ||T1||/||T2|| : 11.8045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.017591 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.017011 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.019257 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.019257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016882 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367630 10.003713 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.802004539635050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0770 % Double Excitation Contribution (+/-): 0.1910 % / 0.7320 % ||T1||/||T2|| : 10.3606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.973587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.023209 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.023894 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022253 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031341 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019215 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.915964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8455448687 23.0084462899 2 0.8468485904 23.0439223608 3 0.9138515717 24.8671662276 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.324089371098751 @@ 4 2 -459.322785649445109 @@ 4 3 -459.255782668165921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8806 % Double Excitation Contribution : 3.1194 % ||T1||/||T2|| : 5.5730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694070 | | 3 2 | 1 1 | 3 | | 0.694070 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.024167 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013827 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013827 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.017584 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008717 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.024167 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.017584 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008717 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.017088 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016118 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.034349 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.034349 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.007429 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019061 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019061 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.013045 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.012877 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.034349 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019061 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.017088 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016118 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.007429 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.013045 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.034349 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019061 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.012877 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035271 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.019085 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035271 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.015888 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.014850 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.027778 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.010041 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.019085 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035271 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035271 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.015888 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009179 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.015888 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.014850 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.014850 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.015888 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.014850 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.027778 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.010041 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009179 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.027778 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.027778 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.010041 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.010041 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.025377 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.016982 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.025377 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013228 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.016982 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.025377 | | 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.007375 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022188 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007867 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007691 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015056 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.016982 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.025377 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013228 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.016982 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.008432 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022188 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015056 | | 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | -0.007375 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022188 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022188 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.008432 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007867 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007691 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015056 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.007065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7137 % Double Excitation Contribution : 4.2863 % ||T1||/||T2|| : 4.7255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.690773 | | 3 2 | 1 1 | 3 | | 0.690773 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.068074 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.068795 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.068795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3168 % Double Excitation Contribution : 2.6832 % ||T1||/||T2|| : 6.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695660 | | 3 2 | 2 1 | 4 | | -0.695660 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.036825 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.036825 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.036825 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.036825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197299 Printed all double excitations greater than 0.032761 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= 0.913852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.845546 23.008489 2 0.846851 23.043990 3 0.913853 24.867214 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.255780906084226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8806 % Double Excitation Contribution : 3.1194 % ||T1||/||T2|| : 5.5730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694070 | | 3 2 | 1 1 | 3 | | 0.694070 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.024167 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013827 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013827 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.017584 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008717 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.024167 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.017584 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008717 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.017088 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016118 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.034349 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.034349 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.007429 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019061 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019061 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.013045 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.012877 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.034349 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019061 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.017088 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016118 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.007429 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.013045 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.034349 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019061 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.012877 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035271 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.019085 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035271 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.015888 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.014850 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.027778 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.010041 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.019085 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035271 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035271 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.015888 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009179 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.015888 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.014850 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.014850 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.015888 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.014850 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.027778 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.010041 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009179 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.027778 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.027778 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.010041 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.010041 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.025377 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.016982 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.025377 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013228 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.016982 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.025377 | | 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.007375 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022188 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007867 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007691 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015056 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.016982 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.025377 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013228 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.016982 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.008432 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022188 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015056 | | 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | -0.007375 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022188 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022188 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.008432 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007867 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007691 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015056 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.007065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7137 % Double Excitation Contribution : 4.2863 % ||T1||/||T2|| : 4.7255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.690773 | | 3 2 | 1 1 | 3 | | 0.690773 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.068074 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.068795 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.068795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3168 % Double Excitation Contribution : 2.6832 % ||T1||/||T2|| : 6.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695660 | | 3 2 | 2 1 | 4 | | -0.695660 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.036825 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.036825 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.036825 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.036825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197299 Printed all double excitations greater than 0.032761 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= 0.846851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.845599 23.009915 2 0.846933 23.046206 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.322701715946494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8846 % Double Excitation Contribution : 3.1154 % ||T1||/||T2|| : 5.5766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694085 | | 3 2 | 1 1 | 3 | | 0.694085 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.024156 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013807 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013807 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.017577 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008712 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.024156 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.017577 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008712 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.017086 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016107 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.034335 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.034335 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.007424 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019051 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019051 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.013033 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.012871 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.034335 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019051 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.017086 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016107 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.007424 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.013033 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.034335 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019051 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.012871 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035240 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.019023 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035240 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.015873 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.014849 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.027769 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.010042 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.019023 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035240 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035240 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.015873 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009171 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.015873 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.014849 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.014849 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.015873 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.014849 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.027769 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.010042 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009171 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.027769 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.027769 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.010042 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.010042 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.025358 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.016974 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.025358 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013217 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.016974 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.025358 | | 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.007359 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022179 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007864 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007689 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015045 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.016974 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.025358 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013217 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.016974 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.008425 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022179 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015045 | | 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | -0.007359 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022179 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022179 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.008425 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007864 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007689 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015045 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.007060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7796 % Double Excitation Contribution : 4.2204 % ||T1||/||T2|| : 4.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.691015 | | 3 2 | 1 1 | 3 | | 0.691015 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.065987 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.067663 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.067663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195734 Printed all double excitations greater than 0.041087 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.845599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.845600 23.009940 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.324034492041221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8846 % Double Excitation Contribution : 3.1154 % ||T1||/||T2|| : 5.5766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694085 | | 3 2 | 1 1 | 3 | | 0.694085 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.024156 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013807 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013807 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.017577 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008712 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.024156 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.017577 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008712 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.017086 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016107 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.034335 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.034335 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.007424 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019051 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019051 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.013033 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.012871 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.034335 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019051 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.017086 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016107 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.007424 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.013033 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.034335 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019051 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.012871 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035240 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.019023 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.035240 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.015873 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.014849 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.027769 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.010042 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.019023 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.035240 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035240 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.015873 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009171 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.015873 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.014849 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.014849 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.015873 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.014849 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.027769 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.010042 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009171 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.027769 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.027769 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.010042 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.010042 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.025358 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.016974 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.025358 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013217 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.016974 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.025358 | | 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.007359 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022179 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007864 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.007689 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015045 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.016974 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.025358 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013217 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.016974 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.008425 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022179 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015045 | | 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | -0.007359 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022179 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022179 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.008425 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007864 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.007689 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015045 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.007060 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.878434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8105637042 22.0565603821 2 0.8453735326 23.0037839956 3 0.8745131377 23.7967129865 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.359070535616354 @@ 4 2 -459.324260707267115 @@ 4 3 -459.295121102139944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2995 % Double Excitation Contribution (+/-): 0.1014 % / 0.5991 % ||T1||/||T2|| : 11.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702169 | | 3 2 | 1 1 | 3 | | 0.702169 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018502 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2360 % Double Excitation Contribution (+/-): 0.1262 % / 2.6378 % ||T1||/||T2|| : 5.9312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695340 | | 3 2 | 1 1 | 3 | | -0.695340 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.098403 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.065216 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.065216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.033251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7402 % Double Excitation Contribution (+/-): 1.8873 % / 72.3725 % ||T1||/||T2|| : 0.5887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.348751 | | 3 2 | 1 1 | 3 | | -0.348751 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.713429 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.286192 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.286192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.101470 Printed all double excitations greater than 0.172348 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= 0.874513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.810566 22.056623 2 0.845384 23.004061 3 0.874647 23.800348 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= 0.874647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.810566 22.056621 2 0.845383 23.004052 3 0.874642 23.800224 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.294992056516321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2995 % Double Excitation Contribution (+/-): 0.1014 % / 0.5991 % ||T1||/||T2|| : 11.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702169 | | 3 2 | 1 1 | 3 | | 0.702169 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018502 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2509 % Double Excitation Contribution (+/-): 0.1264 % / 2.6227 % ||T1||/||T2|| : 5.9478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695398 | | 3 2 | 1 1 | 3 | | -0.695398 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.097934 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.065022 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.065022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.033161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.5940 % Double Excitation Contribution (+/-): 1.8891 % / 72.5168 % ||T1||/||T2|| : 0.5865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.347664 | | 3 2 | 1 1 | 3 | | -0.347664 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.714118 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.286517 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.286517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.101181 Printed all double excitations greater than 0.172518 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= 0.845383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.810583 22.057081 2 0.845467 23.006315 Converged root to diff. -0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.324167707553443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2995 % Double Excitation Contribution (+/-): 0.1014 % / 0.5991 % ||T1||/||T2|| : 11.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702169 | | 3 2 | 1 1 | 3 | | 0.702169 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018502 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3614 % Double Excitation Contribution (+/-): 0.1272 % / 2.5113 % ||T1||/||T2|| : 6.0745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695811 | | 3 2 | 1 1 | 3 | | -0.695811 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.094407 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.063579 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.063579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032487 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.810583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.810603 22.057619 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.359031622128100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2995 % Double Excitation Contribution (+/-): 0.1014 % / 0.5991 % ||T1||/||T2|| : 11.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702169 | | 3 2 | 1 1 | 3 | | 0.702169 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.018502 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.018502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016739 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0070353442 Total MP2 energy: -460.1520689666 Total CC2 energy: -460.1523797427 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5747462 | 15.63964 | 126142.212 | 97.36 | | ^1A1 | 2 | 0.8105173 | 22.05530 | 177887.978 | 97.89 | | ^1A1 | 3 | 0.8552605 | 23.27282 | 187707.978 | 98.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5298151 | 14.41700 | 116280.970 | 99.32 | | ^3A1 | 2 | 0.7067933 | 19.23282 | 155123.189 | 99.51 | | ^3A1 | 3 | 0.7621531 | 20.73924 | 167273.273 | 99.78 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3907241 | 10.63214 | 85754.029 | 97.85 | | ^1B1 | 2 | 0.6126321 | 16.67057 | 134457.208 | 98.26 | | ^1B1 | 3 | 0.8400936 | 22.86011 | 184379.239 | 97.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3709118 | 10.09302 | 81405.727 | 99.35 | | ^3B1 | 2 | 0.5679519 | 15.45476 | 124651.037 | 99.55 | | ^3B1 | 3 | 0.8121389 | 22.09942 | 178243.889 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3907241 | 10.63214 | 85754.029 | 97.85 | | ^1B2 | 2 | 0.6126321 | 16.67057 | 134457.208 | 98.26 | | ^1B2 | 3 | 0.8400936 | 22.86011 | 184379.239 | 97.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3709118 | 10.09302 | 81405.727 | 99.35 | | ^3B2 | 2 | 0.5679519 | 15.45476 | 124651.037 | 99.55 | | ^3B2 | 3 | 0.8121389 | 22.09942 | 178243.889 | 99.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8545383 | 23.25317 | 187549.470 | 98.56 | | ^1A2 | 2 | 0.8552605 | 23.27282 | 187707.976 | 98.56 | | ^1A2 | 3 | 0.9214932 | 25.07511 | 202244.375 | 98.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8168885 | 22.22867 | 179286.295 | 99.63 | | ^3A2 | 2 | 0.8573067 | 23.32850 | 188157.062 | 99.57 | | ^3A2 | 3 | 0.8820417 | 24.00158 | 193585.785 | 99.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5776335302 2 ^1A1 -459.3418624681 3 ^1A1 -459.2971192587 1 ^3A1 -459.6225646563 2 ^3A1 -459.4455864808 3 ^3A1 -459.3902266246 1 ^1B1 -459.7616556322 2 ^1B1 -459.5397476183 3 ^1B1 -459.3122861069 1 ^3B1 -459.7814679544 2 ^3B1 -459.5844278241 3 ^3B1 -459.3402408219 1 ^1B2 -459.7616556322 2 ^1B2 -459.5397476183 3 ^1B2 -459.3122861069 1 ^3B2 -459.7814679544 2 ^3B2 -459.5844278241 3 ^3B2 -459.3402408219 1 ^1A2 -459.2978414729 2 ^1A2 -459.2971192662 3 ^1A2 -459.2308865579 1 ^3A2 -459.3354912694 2 ^3A2 -459.2950730782 3 ^3A2 -459.2703379973 Total SCF energy: -460.0070353442 Total RSTAR energy: -460.1523797427 Total CCSD energy: -460.1675165803 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5681328 | 15.45968 | 124690.741 | 95.84 | | ^1A1 | 2 | 0.8015008 | 21.80995 | 175909.085 | 95.92 | | ^1A1 | 3 | 0.8495324 | 23.11695 | 186450.808 | 97.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5248745 | 14.28256 | 115196.643 | 99.01 | | ^3A1 | 2 | 0.7016561 | 19.09303 | 153995.710 | 99.20 | | ^3A1 | 3 | 0.7606623 | 20.69867 | 166946.068 | 99.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3877507 | 10.55123 | 85101.448 | 96.93 | | ^1B1 | 2 | 0.6082478 | 16.55126 | 133494.950 | 97.14 | | ^1B1 | 3 | 0.8304565 | 22.59787 | 182264.134 | 95.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3686477 | 10.03141 | 80908.815 | 99.16 | | ^3B1 | 2 | 0.5651095 | 15.37741 | 124027.194 | 99.34 | | ^3B1 | 3 | 0.8044932 | 21.89137 | 176565.851 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3877507 | 10.55123 | 85101.448 | 96.93 | | ^1B2 | 2 | 0.6082478 | 16.55126 | 133494.950 | 97.14 | | ^1B2 | 3 | 0.8304565 | 22.59787 | 182264.134 | 95.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3686477 | 10.03141 | 80908.815 | 99.16 | | ^3B2 | 2 | 0.5651095 | 15.37741 | 124027.194 | 99.34 | | ^3B2 | 3 | 0.8044932 | 21.89137 | 176565.851 | 99.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8476766 | 23.06645 | 186043.497 | 97.06 | | ^1A2 | 2 | 0.8495319 | 23.11694 | 186450.708 | 96.88 | | ^1A2 | 3 | 0.9159637 | 24.92464 | 201030.786 | 97.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8127716 | 22.11664 | 178382.753 | 99.35 | | ^3A2 | 2 | 0.8487302 | 23.09512 | 186274.743 | 98.98 | | ^3A2 | 3 | 0.8784341 | 23.90341 | 192793.999 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5993837553 2 ^1A1 -459.3660158097 3 ^1A1 -459.3179841853 1 ^3A1 -459.6426420481 2 ^3A1 -459.4658604922 3 ^3A1 -459.4068543196 1 ^1B1 -459.7797658482 2 ^1B1 -459.5592688284 3 ^1B1 -459.3370600742 1 ^3B1 -459.7988688896 2 ^3B1 -459.6024070974 3 ^3B1 -459.3630233626 1 ^1B2 -459.7797658482 2 ^1B2 -459.5592688284 3 ^1B2 -459.3370600742 1 ^3B2 -459.7988688896 2 ^3B2 -459.6024070974 3 ^3B2 -459.3630233626 1 ^1A2 -459.3198400288 2 ^1A2 -459.3179846368 3 ^1A2 -459.2515529146 1 ^3A2 -459.3547449470 2 ^3A2 -459.3187863957 3 ^3A2 -459.2890824785 Total SCF energy: -460.0070353442 Total RSTAR energy: -460.1675165803 Total CC3 energy: -460.1696342398 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5667363 | 15.42168 | 124384.243 | 95.35 | | ^1A1 | 2 | 0.7997106 | 21.76123 | 175516.189 | 95.52 | | ^1A1 | 3 | 0.8469314 | 23.04618 | 185879.963 | 96.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5240086 | 14.25900 | 115006.594 | 98.91 | | ^3A1 | 2 | 0.7005801 | 19.06375 | 153759.562 | 99.14 | | ^3A1 | 3 | 0.7590607 | 20.65509 | 166594.562 | 99.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3865113 | 10.51751 | 84829.434 | 96.63 | | ^1B1 | 2 | 0.6063006 | 16.49828 | 133067.600 | 96.94 | | ^1B1 | 3 | 0.8287857 | 22.55241 | 181897.435 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3676297 | 10.00371 | 80685.392 | 99.08 | | ^3B1 | 2 | 0.5635901 | 15.33607 | 123693.725 | 99.29 | | ^3B1 | 3 | 0.8029873 | 21.85040 | 176235.338 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3865113 | 10.51751 | 84829.434 | 96.63 | | ^1B2 | 2 | 0.6063006 | 16.49828 | 133067.600 | 96.94 | | ^1B2 | 3 | 0.8287857 | 22.55241 | 181897.435 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3676297 | 10.00371 | 80685.392 | 99.08 | | ^3B2 | 2 | 0.5635901 | 15.33607 | 123693.725 | 99.29 | | ^3B2 | 3 | 0.8029873 | 21.85040 | 176235.338 | 98.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8455997 | 23.00994 | 185587.691 | 96.88 | | ^1A2 | 2 | 0.8469325 | 23.04621 | 185880.202 | 95.78 | | ^1A2 | 3 | 0.9138533 | 24.86721 | 200567.622 | 97.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8106026 | 22.05762 | 177906.709 | 99.30 | | ^3A2 | 2 | 0.8454665 | 23.00631 | 185558.454 | 97.36 | | ^3A2 | 3 | 0.8746422 | 23.80022 | 191961.769 | 25.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6028979218 2 ^1A1 -459.3699236324 3 ^1A1 -459.3227028033 1 ^3A1 -459.6456256345 2 ^3A1 -459.4690541192 3 ^3A1 -459.4105735562 1 ^1B1 -459.7831228959 2 ^1B1 -459.5633336354 3 ^1B1 -459.3408485352 1 ^3B1 -459.8020045396 2 ^3B1 -459.6060441527 3 ^3B1 -459.3666469485 1 ^1B2 -459.7831228959 2 ^1B2 -459.5633336354 3 ^1B2 -459.3408485352 1 ^3B2 -459.8020045396 2 ^3B2 -459.6060441527 3 ^3B2 -459.3666469485 1 ^1A2 -459.3240344920 2 ^1A2 -459.3227017159 3 ^1A2 -459.2557809061 1 ^3A2 -459.3590316221 2 ^3A2 -459.3241677076 3 ^3A2 -459.2949920565 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 127.047 53.516 Date and time (Linux) : Thu Jan 16 08:26:52 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 7 seconds Total wall time used in DALTON: 53.59 seconds Date and time (Linux) : Thu Jan 16 08:26:52 2020 Host name : nazare094.cluster