************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 18:59:59 2020 Host name : nazare065.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.09804650 Isotope 1 1 : 0.00000000 0.00000000 -3.40195350 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.4019534961 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0980465039 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 : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.360345 0.000000 1.000000 0.000000 IC 3.360345 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 150395.00 MHz ( 5.016637 cm-1) @ Nuclear repulsion energy : 4.857142857143 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.73516293 -4.41034397 -14.71132396 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120098 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.88 seconds Total CPU time used in HERMIT: 2.21 seconds Total wall time used in HERMIT: 0.57 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 -104.884251 -10.683411 -8.072280 -2.396790 -0.650071 -0.347397 -0.222224 -0.197849 -0.021874 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:00:00 2020 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.81 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -459.953416071 1.40D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004270 @ MULPOP H 0.07; Cl -0.07; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.013898372 2.68D-01 -6.05D-02 5 2 2 0 Virial theorem: -V/T = 1.999656 @ MULPOP H 0.21; Cl -0.21; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.017986156 8.51D-02 -4.09D-03 5 2 2 0 Virial theorem: -V/T = 2.001220 @ MULPOP H 0.20; Cl -0.20; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.018455741 1.90D-02 -4.70D-04 5 2 2 0 Virial theorem: -V/T = 2.000746 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 5 -460.018524956 5.97D-03 -6.92D-05 5 2 2 0 Virial theorem: -V/T = 2.000778 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 6 -460.018533104 1.66D-03 -8.15D-06 5 2 2 0 Virial theorem: -V/T = 2.000788 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 7 -460.018533583 2.45D-04 -4.79D-07 5 2 2 0 Virial theorem: -V/T = 2.000790 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 8 -460.018533590 5.62D-05 -7.74D-09 5 2 2 0 Virial theorem: -V/T = 2.000789 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 9 -460.018533591 1.17D-05 -3.83D-10 5 2 2 0 Virial theorem: -V/T = 2.000790 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 10 -460.018533591 1.52D-06 -1.81D-11 5 2 2 0 Virial theorem: -V/T = 2.000790 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 11 -460.018533591 3.77D-07 -2.84D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.018533590864 3.77D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.86104394 -10.58042178 -8.04689984 -1.05897521 -0.51186476 -0.01069539 0.23273053 0.25134595 0.35323668 0.52750182 0.59642267 0.91619581 0.93434991 1.13608272 1.35206867 1.44756508 1.48019295 1.52547295 1.89199083 2.09453145 2.23261028 2.28988393 2.43204281 3.06093248 3.14755197 2 B1 -8.04542649 -0.46520672 0.30183718 0.42544614 0.67948996 1.13997539 1.46030897 1.56909579 1.59738183 1.86926381 2.31426264 2.50553066 3.93289480 3.94230343 4.04366882 4.30422078 4.46905013 4.50056416 5.98092765 6.19711128 6.38813685 8.36317835 3 B2 -8.04542649 -0.46520672 0.30183718 0.42544614 0.67948996 1.13997539 1.46030897 1.56909579 1.59738183 1.86926381 2.31426264 2.50553066 3.93289480 3.94230343 4.04366882 4.30422078 4.46905013 4.50056416 5.98092765 6.19711128 6.38813685 8.36317835 4 A2 0.52750182 1.48019295 1.52547295 2.09453145 3.92664259 3.95036378 4.01991755 4.29648837 6.04529696 8.06373973 8.71692385 E(LUMO) : -0.01069539 au (symmetry 1) - E(HOMO) : -0.46520672 au (symmetry 2) ------------------------------------------ gap : 0.45451133 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.418 0.384 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.018533590864 @ Nuclear repulsion: 4.857142857143 @ Electronic energy: -464.875676448007 @ Final gradient norm: 0.000000377017 Date and time (Linux) : Wed Jan 22 19:00:00 2020 Host name : nazare065.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0002 -0.0002 0.1245 0.5708 0.6958 0.0917 2 H :s 0.0000 -0.0000 0.0000 -0.0044 -0.0197 0.0062 -0.2288 3 H :s -0.0000 0.0001 -0.0001 -0.0248 -0.0257 -0.2719 2.1747 4 H :s -0.0000 0.0001 -0.0000 -0.0271 -0.0419 0.7810 -1.8171 5 H :pz -0.0000 -0.0000 0.0000 -0.0019 0.0023 0.0090 -0.0545 6 H :pz -0.0000 -0.0000 -0.0003 0.0140 0.0037 -0.0504 0.1975 7 H :pz -0.0000 0.0000 -0.0002 0.0077 0.0301 -0.0031 -0.1077 8 H :dxx -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0022 -0.0108 9 H :dyy -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0022 -0.0108 10 H :dzz -0.0000 -0.0000 -0.0000 0.0003 0.0006 0.0021 -0.0103 11 H :dxx 0.0000 -0.0000 0.0000 0.0005 -0.0006 0.0180 -0.1302 12 H :dyy 0.0000 -0.0000 0.0000 0.0005 -0.0006 0.0180 -0.1302 13 H :dzz -0.0000 0.0000 -0.0001 0.0026 0.0031 0.0204 -0.1311 14 H :fxxz -0.0000 -0.0000 0.0000 -0.0011 0.0001 0.0044 -0.0223 15 H :fyyz -0.0000 -0.0000 0.0000 -0.0011 0.0001 0.0044 -0.0223 16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0045 -0.0202 17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0001 -0.0001 -0.0059 18 Cl :s 0.0025 -1.0030 0.0014 -0.0003 -0.0061 -0.0066 -0.1000 19 Cl :s 0.0065 -0.0086 -0.0073 0.9779 -0.1605 -0.1984 -0.1698 20 Cl :s 0.0011 0.0093 -0.0009 0.0148 0.0030 0.0472 1.9057 21 Cl :s -0.0034 -0.0167 0.0011 -0.0319 0.0054 0.1882 -1.5177 22 Cl :s -0.0015 0.0008 0.0020 0.0006 -0.0717 -0.7731 -3.3933 23 Cl :pz -0.0020 -0.0042 0.9876 -0.0015 0.0080 -0.0815 0.0816 24 Cl :pz -0.0066 -0.0242 -0.0393 -0.0108 -0.7024 0.2998 0.5024 25 Cl :pz 0.0038 0.0154 0.0257 0.0139 0.0120 0.3751 -0.3713 26 Cl :pz 0.0040 0.0153 0.0256 -0.0167 -0.0417 -0.6152 0.6529 27 Cl :pz 0.0015 0.0055 0.0082 0.0025 0.0113 0.5230 -0.3934 28 Cl :dxx -0.0006 0.0030 0.0012 0.0002 -0.0064 -0.0065 0.0445 29 Cl :dyy -0.0006 0.0030 0.0012 0.0002 -0.0064 -0.0065 0.0445 30 Cl :dzz -0.0006 -0.0003 -0.0010 0.0013 0.0143 0.0161 0.0776 31 Cl :dxx -0.0001 -0.0041 -0.0008 0.0011 0.0079 0.0162 0.2515 32 Cl :dyy -0.0001 -0.0041 -0.0008 0.0011 0.0079 0.0162 0.2515 33 Cl :dzz -0.0000 0.0051 0.0054 -0.0004 -0.0113 -0.0110 0.2549 34 Cl :dxx -0.0001 0.0011 0.0001 0.0026 -0.0008 0.0693 0.6699 35 Cl :dyy -0.0001 0.0011 0.0001 0.0026 -0.0008 0.0693 0.6699 36 Cl :dzz -0.0001 0.0009 0.0002 0.0031 0.0270 0.0804 0.7996 40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0028 0.0064 0.0823 -0.0850 41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0028 0.0064 0.0823 -0.0850 42 Cl :fzzz -0.0001 -0.0004 -0.0011 0.0013 0.0005 0.0832 -0.0808 43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0011 -0.0014 0.0150 44 Cl :g500 -0.0001 0.0015 0.0003 0.0003 -0.0023 -0.0028 0.0299 45 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0011 0.0025 0.0285 46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0011 -0.0014 0.0150 47 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0011 0.0025 0.0285 48 Cl :g500 -0.0000 -0.0002 -0.0005 0.0006 0.0029 0.0042 0.0151 Orbital 8 9 10 11 12 13 14 1 H :s 0.0369 -0.1844 0.0000 -0.1293 -0.9188 0.1392 2.4453 2 H :s 0.1405 -0.0422 -0.0000 -0.1525 -0.0112 0.0030 1.4599 3 H :s -1.1961 0.1198 -0.0000 1.3512 0.1730 0.0545 -6.8503 4 H :s 1.2787 1.8153 -0.0000 -0.6510 -1.5287 -0.6516 0.1253 5 H :pz -0.0055 0.1474 0.0000 -0.4379 -0.7615 -0.0545 -0.2476 6 H :pz 0.0096 -0.5516 -0.0000 1.5709 2.8397 0.2022 0.9653 7 H :pz -0.1068 0.4839 0.0000 -0.9692 -2.5701 -0.1079 -1.0692 8 H :dxx 0.0044 0.0006 0.0013 -0.0050 -0.0110 0.0029 0.0271 9 H :dyy 0.0044 0.0006 -0.0013 -0.0050 -0.0110 0.0029 0.0271 10 H :dzz 0.0066 -0.0009 0.0000 -0.0084 -0.0016 -0.0006 0.0345 11 H :dxx 0.0741 -0.0140 -0.0079 -0.0836 -0.0522 0.0049 0.5560 12 H :dyy 0.0741 -0.0140 0.0079 -0.0836 -0.0522 0.0049 0.5560 13 H :dzz 0.0563 0.0363 0.0000 -0.0409 -0.1341 0.0241 0.4893 14 H :fxxz -0.0017 0.0535 0.0000 -0.1620 -0.2770 -0.0162 -0.0829 15 H :fyyz -0.0017 0.0535 -0.0000 -0.1620 -0.2770 -0.0162 -0.0829 16 H :fzzz -0.0015 0.0590 0.0000 -0.1601 -0.2873 -0.0216 -0.0965 17 Cl :s -0.0115 -0.0059 -0.0000 -0.0018 0.0002 0.0319 0.0020 18 Cl :s -0.1927 -0.1020 -0.0000 -0.0293 0.0081 0.6104 0.0380 19 Cl :s -0.2328 -0.1346 -0.0000 -0.0305 0.0393 2.3188 0.1340 20 Cl :s 3.9017 2.2674 -0.0000 0.6899 -0.3593 -12.1236 -0.8730 21 Cl :s -1.7862 -0.0539 0.0000 -0.7071 -1.8969 13.4037 0.8178 22 Cl :s -10.3747 -8.3649 0.0000 -0.7808 5.9194 16.3842 1.8139 23 Cl :pz 0.3630 -1.0584 -0.0000 -0.5047 0.3483 -0.2969 0.9967 24 Cl :pz 1.3992 -4.0978 -0.0000 -1.8771 0.8284 -0.8907 3.1142 25 Cl :pz -1.7641 4.6454 0.0000 2.2642 -2.5380 1.8033 -5.4744 26 Cl :pz 3.1109 -7.4979 0.0000 -3.7631 5.3627 -3.5316 9.8370 27 Cl :pz -0.9213 3.8818 0.0000 1.1042 -2.2097 0.1180 -2.2232 28 Cl :dxx 0.1146 0.0457 -0.0685 0.0663 -0.0362 -0.3215 -0.0402 29 Cl :dyy 0.1146 0.0457 0.0685 0.0663 -0.0362 -0.3215 -0.0402 30 Cl :dzz 0.1040 0.0932 0.0000 -0.0806 0.0435 -0.2747 0.0166 31 Cl :dxx 0.5201 0.3246 -0.0532 0.0744 -0.0708 -1.6302 -0.0797 32 Cl :dyy 0.5201 0.3246 0.0532 0.0744 -0.0708 -1.6302 -0.0797 33 Cl :dzz 0.5199 0.2657 -0.0000 0.1507 0.0071 -1.6832 -0.1977 34 Cl :dxx 1.7778 1.2767 -0.4865 0.4204 -0.9435 -3.9401 -0.3627 35 Cl :dyy 1.7778 1.2767 0.4865 0.4204 -0.9435 -3.9401 -0.3627 36 Cl :dzz 1.7902 1.1342 0.0000 -0.1867 0.2776 -3.9024 0.1395 37 Cl :fxxz -0.0125 0.0215 -0.0001 0.0070 -0.0339 0.0155 -0.0453 38 Cl :fyyz -0.0125 0.0215 0.0001 0.0070 -0.0339 0.0155 -0.0453 39 Cl :fzzz -0.0069 0.0086 -0.0000 0.0055 -0.0169 0.0137 -0.0256 40 Cl :fxxz -0.4036 0.9712 0.0030 0.4975 -0.6935 0.4735 -1.2679 41 Cl :fyyz -0.4036 0.9712 -0.0030 0.4975 -0.6935 0.4735 -1.2679 42 Cl :fzzz -0.4239 1.0215 -0.0000 0.4956 -0.7577 0.4773 -1.4633 43 Cl :g500 0.0302 0.0128 0.0084 0.0073 0.0019 -0.0886 -0.0120 44 Cl :g500 0.0605 0.0257 -0.0000 0.0146 0.0037 -0.1772 -0.0239 45 Cl :g500 0.0594 0.0413 0.0071 0.0118 -0.0176 -0.1652 -0.0122 46 Cl :g500 0.0302 0.0128 -0.0084 0.0073 0.0019 -0.0886 -0.0120 47 Cl :g500 0.0594 0.0413 -0.0071 0.0118 -0.0176 -0.1652 -0.0122 48 Cl :g500 0.0299 0.0257 0.0000 -0.0032 -0.0144 -0.0776 0.0080 Orbital 15 1 H :s -0.6995 2 H :s -0.6954 3 H :s 3.3953 4 H :s -0.6690 5 H :pz 0.5648 6 H :pz -2.1357 7 H :pz 1.4591 11 H :dxx -0.2012 12 H :dyy -0.2012 13 H :dzz -0.3542 14 H :fxxz 0.2068 15 H :fyyz 0.2068 16 H :fzzz 0.2007 18 Cl :s 0.1151 19 Cl :s 0.4716 20 Cl :s -3.1579 21 Cl :s 3.3803 22 Cl :s 4.2590 23 Cl :pz 3.2848 24 Cl :pz 10.7085 25 Cl :pz -15.6016 26 Cl :pz 25.6458 27 Cl :pz -4.7287 28 Cl :dxx 0.0185 29 Cl :dyy 0.0185 30 Cl :dzz -0.2199 31 Cl :dxx -0.5441 32 Cl :dyy -0.5441 33 Cl :dzz -0.2593 34 Cl :dxx -1.0721 35 Cl :dyy -1.0721 36 Cl :dzz -1.2382 37 Cl :fxxz -0.0726 38 Cl :fyyz -0.0726 39 Cl :fzzz -0.0480 40 Cl :fxxz -3.3989 41 Cl :fyyz -3.3989 42 Cl :fzzz -3.5323 45 Cl :g500 -0.0644 47 Cl :g500 -0.0644 48 Cl :g500 -0.0605 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0039 0.0883 -0.4669 0.5870 -0.1374 0.4434 2 H :px -0.0001 0.0093 -0.3095 1.6826 -2.1412 0.5118 -1.6628 3 H :px -0.0000 -0.0168 0.1707 -0.9817 1.3640 -0.1192 0.2505 4 H :dxz 0.0000 0.0001 0.0012 -0.0016 0.0015 -0.0054 0.0205 5 H :dxz -0.0001 -0.0030 -0.0065 0.0061 -0.0167 0.0364 -0.1607 6 H :fxxx 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711 7 H :fxyy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711 8 H :fxzz -0.0000 -0.0014 0.0314 -0.1745 0.2226 -0.0495 0.1629 9 Cl :px -1.0023 0.0065 -1.2204 -0.2675 0.1358 3.2645 0.2538 10 Cl :px -0.0033 -0.9562 -4.6929 -0.9574 0.4741 10.4701 0.8554 11 Cl :px 0.0057 -0.0275 5.2984 1.1131 -0.5535 -15.7800 -1.1348 12 Cl :px 0.0045 0.0294 -8.3826 -1.6787 0.8417 26.0512 1.7304 13 Cl :px 0.0011 -0.0358 3.2095 0.8374 -0.6094 -4.8318 -0.3745 14 Cl :dxz 0.0027 0.0015 -0.0073 0.1003 0.1260 -0.0034 0.7329 15 Cl :dxz -0.0076 -0.0001 -0.0069 0.0298 0.0620 0.0145 -1.3164 16 Cl :dxz 0.0001 0.0061 -0.0473 0.5322 0.8914 0.0083 -0.8740 17 Cl :fxxx -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101 18 Cl :fxyy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101 19 Cl :fxzz -0.0008 -0.0004 0.0156 -0.0027 0.0016 -0.0683 0.0244 20 Cl :fxxx -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622 21 Cl :fxyy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622 22 Cl :fxzz -0.0002 -0.0081 1.1315 0.2374 -0.1085 -3.5683 -0.5826 23 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418 24 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418 25 Cl :g500 0.0007 0.0001 0.0010 -0.0040 -0.0070 -0.0027 0.2475 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.4958 -2.1937 0.0048 0.3671 2 H :px -0.0000 1.8956 8.3560 -0.0332 -1.4108 3 H :px -0.0000 -0.7666 -1.6795 -0.0502 0.7722 4 H :dxz 0.0000 -0.0297 0.0041 0.0090 -0.1304 5 H :dxz -0.0000 0.2332 -0.0541 -0.1037 1.1557 6 H :fxxx -0.0006 -0.1833 -0.8346 0.0009 0.1386 7 H :fxyy 0.0018 -0.1833 -0.8346 0.0009 0.1386 8 H :fxzz 0.0000 -0.1988 -0.8325 0.0022 0.1243 9 Cl :px 0.0000 -0.2824 -0.3035 1.0322 -0.3228 10 Cl :px 0.0000 -0.9693 -0.9698 4.7505 -0.9447 11 Cl :px -0.0000 1.3673 1.3340 -11.5211 0.7020 12 Cl :px 0.0000 -2.3170 -1.9680 30.9589 0.4137 13 Cl :px -0.0000 0.5984 0.6182 -2.7626 0.1302 14 Cl :dxz -0.0000 0.5833 0.0748 0.0162 -0.1039 15 Cl :dxz 0.0000 -0.9833 -0.0871 -0.0548 0.3158 16 Cl :dxz -0.0000 -0.7548 -0.1773 -0.0743 0.6495 17 Cl :fxxx 0.0216 0.0157 -0.0008 -0.1837 -0.0173 18 Cl :fxyy -0.0648 0.0157 -0.0008 -0.1837 -0.0173 19 Cl :fxzz -0.0000 -0.0309 0.0181 -0.1831 -0.0006 20 Cl :fxxx -0.2167 0.2008 0.3163 -4.2332 0.0563 21 Cl :fxyy 0.6501 0.2008 0.3163 -4.2332 0.0563 22 Cl :fxzz -0.0000 0.7919 0.0938 -4.1613 -0.4755 23 Cl :g500 0.0004 0.1837 0.0254 0.0067 -0.0300 24 Cl :g500 -0.0013 0.1837 0.0254 0.0067 -0.0300 25 Cl :g500 -0.0000 0.1830 0.0024 0.0139 -0.1030 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0039 0.0883 -0.4669 0.5870 -0.1374 0.4434 2 H :py -0.0001 0.0093 -0.3095 1.6826 -2.1412 0.5118 -1.6628 3 H :py -0.0000 -0.0168 0.1707 -0.9817 1.3640 -0.1192 0.2505 4 H :dyz 0.0000 0.0001 0.0012 -0.0016 0.0015 -0.0054 0.0205 5 H :dyz -0.0001 -0.0030 -0.0065 0.0061 -0.0167 0.0364 -0.1607 6 H :fxxy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711 7 H :fyyy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711 8 H :fyzz -0.0000 -0.0014 0.0314 -0.1745 0.2226 -0.0495 0.1629 9 Cl :py -1.0023 0.0065 -1.2204 -0.2675 0.1358 3.2645 0.2538 10 Cl :py -0.0033 -0.9562 -4.6929 -0.9574 0.4741 10.4701 0.8554 11 Cl :py 0.0057 -0.0275 5.2984 1.1131 -0.5535 -15.7800 -1.1348 12 Cl :py 0.0045 0.0294 -8.3826 -1.6787 0.8417 26.0512 1.7304 13 Cl :py 0.0011 -0.0358 3.2095 0.8374 -0.6094 -4.8318 -0.3745 14 Cl :dyz 0.0027 0.0015 -0.0073 0.1003 0.1260 -0.0034 0.7329 15 Cl :dyz -0.0076 -0.0001 -0.0069 0.0298 0.0620 0.0145 -1.3164 16 Cl :dyz 0.0001 0.0061 -0.0473 0.5322 0.8914 0.0083 -0.8740 17 Cl :fxxy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101 18 Cl :fyyy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101 19 Cl :fyzz -0.0008 -0.0004 0.0156 -0.0027 0.0016 -0.0683 0.0244 20 Cl :fxxy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622 21 Cl :fyyy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622 22 Cl :fyzz -0.0002 -0.0081 1.1315 0.2374 -0.1085 -3.5683 -0.5826 23 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418 24 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418 25 Cl :g500 0.0007 0.0001 0.0010 -0.0040 -0.0070 -0.0027 0.2475 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.4958 -2.1937 0.0048 0.3671 2 H :py -0.0000 1.8956 8.3560 -0.0332 -1.4108 3 H :py -0.0000 -0.7666 -1.6795 -0.0502 0.7722 4 H :dyz 0.0000 -0.0297 0.0041 0.0090 -0.1304 5 H :dyz -0.0000 0.2332 -0.0541 -0.1037 1.1557 6 H :fxxy 0.0018 -0.1833 -0.8346 0.0009 0.1386 7 H :fyyy -0.0006 -0.1833 -0.8346 0.0009 0.1386 8 H :fyzz 0.0000 -0.1988 -0.8325 0.0022 0.1243 9 Cl :py 0.0000 -0.2824 -0.3035 1.0322 -0.3228 10 Cl :py 0.0000 -0.9693 -0.9698 4.7505 -0.9447 11 Cl :py -0.0000 1.3673 1.3340 -11.5211 0.7020 12 Cl :py -0.0000 -2.3170 -1.9680 30.9589 0.4137 13 Cl :py -0.0000 0.5984 0.6182 -2.7626 0.1302 14 Cl :dyz -0.0000 0.5833 0.0748 0.0162 -0.1039 15 Cl :dyz 0.0000 -0.9833 -0.0871 -0.0548 0.3158 16 Cl :dyz -0.0000 -0.7548 -0.1773 -0.0743 0.6495 17 Cl :fxxy -0.0648 0.0157 -0.0008 -0.1837 -0.0173 18 Cl :fyyy 0.0216 0.0157 -0.0008 -0.1837 -0.0173 19 Cl :fyzz 0.0000 -0.0309 0.0181 -0.1831 -0.0006 20 Cl :fxxy 0.6501 0.2008 0.3163 -4.2332 0.0563 21 Cl :fyyy -0.2167 0.2008 0.3163 -4.2332 0.0563 22 Cl :fyzz -0.0000 0.7919 0.0938 -4.1613 -0.4755 23 Cl :g500 -0.0013 0.1837 0.0254 0.0067 -0.0300 24 Cl :g500 0.0004 0.1837 0.0254 0.0067 -0.0300 25 Cl :g500 -0.0000 0.1830 0.0024 0.0139 -0.1030 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0027 -0.0159 0.0343 -0.1384 -0.0038 -0.0000 0.0004 2 H :dxy 0.0159 0.1040 -0.2254 1.0530 -0.1011 0.0000 0.0395 3 H :fxyz -0.0001 -0.0005 -0.0084 -0.0090 0.0782 0.0000 -0.0059 4 Cl :dxy 0.1370 -0.9051 -0.1810 0.0902 -0.0566 0.0000 -0.3791 5 Cl :dxy 0.1064 1.5763 0.3264 -0.1570 -0.2932 -0.0000 -2.4522 6 Cl :dxy 0.9730 0.9877 0.2284 -0.1862 -0.0661 0.0000 -0.6158 7 Cl :fxyz 0.0002 0.0209 -0.1010 -0.0037 -0.0490 0.0000 0.0444 8 Cl :fxyz -0.0061 -0.1718 0.9939 0.3380 0.0195 -0.0000 -0.0182 9 Cl :g500 -0.0168 -0.2925 -0.0594 0.0240 -0.0566 -0.2887 0.4394 10 Cl :g500 -0.0168 -0.2925 -0.0594 0.0240 -0.0566 0.2887 0.4394 11 Cl :g500 -0.0142 -0.2930 -0.0661 0.0623 0.6957 0.0000 0.3447 Orbital 8 9 10 1 H :dxy -0.0035 0.0161 -1.2284 2 H :dxy -0.0860 0.0277 0.6167 3 H :fxyz 0.0522 0.9995 0.0210 4 Cl :dxy 0.0167 0.0050 0.0046 5 Cl :dxy 0.0602 -0.0125 -0.0328 6 Cl :dxy 0.0269 -0.0503 -0.0537 7 Cl :fxyz 1.2613 -0.1120 -0.0461 8 Cl :fxyz -0.7021 0.1393 0.0764 9 Cl :g500 -0.0160 0.0176 0.0124 10 Cl :g500 -0.0160 0.0176 0.0124 11 Cl :g500 0.0116 -0.0751 -0.0216 Total CPU time used in SIRIUS : 1.48 seconds Total wall time used in SIRIUS : 0.40 seconds Date and time (Linux) : Wed Jan 22 19:00:00 2020 Host name : nazare065.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 -104.8610 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5804 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0469 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0454 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0454 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.2518643283769961 Iter. 1: Coupled cluster CC2 energy : -460.2518244961212872 Iter. 2: Coupled cluster CC2 energy : -460.2531854919335501 Iter. 3: Coupled cluster CC2 energy : -460.2534275262173082 Iter. 4: Coupled cluster CC2 energy : -460.2534252969486488 Iter. 5: Coupled cluster CC2 energy : -460.2534238787911818 Iter. 6: Coupled cluster CC2 energy : -460.2534247879626150 Iter. 7: Coupled cluster CC2 energy : -460.2534249594635867 Iter. 8: Coupled cluster CC2 energy : -460.2534249521412448 CC2 energy converged to within 0.10D-07 is -460.253424952141 Final 2-norm of the CC vector function: 2.19517003D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0185335909 Total MP2 energy: -460.2518643284 Total CC2 energy: -460.2534249521 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3121961128 8.4952883749 2 0.5094621116 13.8631692595 3 0.5451905725 14.8353901371 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.941228839317773 @@ 1 2 -459.743962840530571 @@ 1 3 -459.708234379597798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6543 % Double Excitation Contribution : 3.3457 % ||T1||/||T2|| : 5.3748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.949677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.074988 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.053808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.196626 Printed all double excitations greater than 0.036583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1288 % Double Excitation Contribution : 3.8712 % ||T1||/||T2|| : 4.9832 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 | 45 | | 0.793648 | | 1 1 | 3 2 | 46 | | 0.320808 | | 2 2 | 1 1 | 87 | | 0.277569 | | 3 3 | 1 1 | 110 | | 0.277569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.049385 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.059388 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.044373 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.044373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.039351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0851 % Double Excitation Contribution : 3.9149 % ||T1||/||T2|| : 4.9541 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 | 45 | | -0.425862 | | 1 1 | 3 2 | 46 | | 0.529668 | | 1 1 | 4 2 | 47 | | -0.223381 | | 2 2 | 1 1 | 87 | | 0.415652 | | 2 2 | 2 1 | 88 | | 0.198267 | | 3 3 | 1 1 | 110 | | 0.415652 | | 3 3 | 2 1 | 111 | | 0.198267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.070895 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.049383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196046 Printed all double excitations greater than 0.039572 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1350593330 3.6751514018 2 0.4589791467 12.4894579064 3 0.4877592424 13.2726041474 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.118365619126337 @@ 1 2 -459.794445805398595 @@ 1 3 -459.765665709723123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5352 % Double Excitation Contribution (+/-): 0.1209 % / 0.3439 % ||T1||/||T2|| : 14.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.957833 | | 1 1 | 2 2 | 45 | | 0.221036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.013635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9062 % Double Excitation Contribution (+/-): 0.4198 % / 0.6740 % ||T1||/||T2|| : 9.5092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.665939 | | 3 3 | 1 1 | 110 | | 0.665939 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.023680 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.031626 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.023680 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.031626 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.029335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1946 % Double Excitation Contribution (+/-): 0.2197 % / 0.5857 % ||T1||/||T2|| : 11.0980 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 | 45 | | 0.921102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 44 2 | (-) 948 | 0.019873 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.020467 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | 0.019226 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | 0.019226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017949 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1408450289 3.8325881944 2 0.4216972044 11.4749646484 3 0.4574937061 12.4490370098 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.112579923278531 @@ 2 2 -459.831727747770685 @@ 2 3 -459.795931246062139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1689 % Double Excitation Contribution : 5.8311 % ||T1||/||T2|| : 4.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.952449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.160311 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.058598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194081 Printed all double excitations greater than 0.048295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7355 % Double Excitation Contribution : 5.2645 % ||T1||/||T2|| : 4.2421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.921195 | | 1 2 | 3 1 | 49 | | 0.245392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.057237 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.129963 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.079577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194664 Printed all double excitations greater than 0.045889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9795 % Double Excitation Contribution : 5.0205 % ||T1||/||T2|| : 4.3495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.208316 | | 1 2 | 3 1 | 49 | | 0.942069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.073434 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.056844 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.078445 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.094018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194915 Printed all double excitations greater than 0.044813 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1246070113 3.3907292593 2 0.4078610521 11.0984637919 3 0.4495835879 12.2337917441 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.128817940858539 @@ 2 2 -459.845563900078957 @@ 2 3 -459.803841364269260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6137 % Double Excitation Contribution (+/-): 0.2238 % / 1.1625 % ||T1||/||T2|| : 8.4341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.969931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.066836 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.027642 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4935 % Double Excitation Contribution (+/-): 0.4682 % / 1.0383 % ||T1||/||T2|| : 8.0858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.885811 | | 1 2 | 3 1 | 49 | | 0.375505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.026469 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.046929 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.057281 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1065 % Double Excitation Contribution (+/-): 0.6307 % / 1.2627 % ||T1||/||T2|| : 7.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.328557 | | 1 2 | 3 1 | 49 | | 0.912362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031694 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.043521 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.046230 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.039235 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.047395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027521 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1408450289 3.8325881944 2 0.4216972044 11.4749646484 3 0.4574937061 12.4490370098 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.112579923278474 @@ 3 2 -459.831727747770628 @@ 3 3 -459.795931246062082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1689 % Double Excitation Contribution : 5.8311 % ||T1||/||T2|| : 4.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.952449 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.160311 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.058598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194081 Printed all double excitations greater than 0.048295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7355 % Double Excitation Contribution : 5.2645 % ||T1||/||T2|| : 4.2421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.921195 | | 1 3 | 3 1 | 60 | | 0.245392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.057237 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.129963 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.079577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194664 Printed all double excitations greater than 0.045889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9795 % Double Excitation Contribution : 5.0205 % ||T1||/||T2|| : 4.3495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.208316 | | 1 3 | 3 1 | 60 | | 0.942069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.094018 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.078445 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.056844 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.073434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194915 Printed all double excitations greater than 0.044813 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1246070113 3.3907292593 2 0.4078610521 11.0984637919 3 0.4495835879 12.2337917441 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.128817940858482 @@ 3 2 -459.845563900078957 @@ 3 3 -459.803841364269260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6137 % Double Excitation Contribution (+/-): 0.2238 % / 1.1625 % ||T1||/||T2|| : 8.4341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.969931 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025835 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.066836 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.027642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4935 % Double Excitation Contribution (+/-): 0.4682 % / 1.0383 % ||T1||/||T2|| : 8.0858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.885811 | | 1 3 | 3 1 | 60 | | 0.375505 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.026469 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.046929 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.057281 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1065 % Double Excitation Contribution (+/-): 0.6307 % / 1.2627 % ||T1||/||T2|| : 7.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.328557 | | 1 3 | 3 1 | 60 | | 0.912362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.039235 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.047395 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.043521 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.046230 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027521 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4908941801 13.3579101411 2 0.4929514181 13.4138904341 3 0.5495440828 14.9538551762 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.762530772041032 @@ 4 2 -459.760473534065909 @@ 4 3 -459.703880869383966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8102 % Double Excitation Contribution : 4.1898 % ||T1||/||T2|| : 4.7820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.670647 | | 3 2 | 1 1 | 23 | | 0.670605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043553 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.064673 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050323 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043554 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.064679 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9264 % Double Excitation Contribution : 4.0736 % ||T1||/||T2|| : 4.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.664236 | | 3 2 | 1 1 | 23 | | 0.664268 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.041170 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.064726 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.041170 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.041167 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.064724 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.041167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.195884 Printed all double excitations greater than 0.040366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3284 % Double Excitation Contribution : 3.6716 % ||T1||/||T2|| : 5.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.654429 | | 3 2 | 2 1 | 24 | | -0.654719 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.055497 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.055463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038323 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4777085162 12.9991099755 2 0.4945423047 13.4571806617 3 0.5292734202 14.4022623904 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.775716435913182 @@ 4 2 -459.758882647424002 @@ 4 3 -459.724151531897746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7273 % Double Excitation Contribution (+/-): 0.3866 % / 0.8861 % ||T1||/||T2|| : 8.8074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.671141 | | 3 2 | 1 1 | 23 | | 0.671142 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.025803 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.031700 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.025804 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.031701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5636 % Double Excitation Contribution (+/-): 0.4145 % / 1.0219 % ||T1||/||T2|| : 8.2835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676086 | | 3 2 | 1 1 | 23 | | -0.676085 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | 0.026751 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.032914 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024423 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.026751 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.032914 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9268 % Double Excitation Contribution (+/-): 0.3178 % / 0.7553 % ||T1||/||T2|| : 9.6012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.652928 | | 3 2 | 2 1 | 24 | | 0.652971 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.025294 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.025566 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.025291 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.025563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020719 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.2534249521412448 Iter. 1: Coupled cluster CCSD energy : -460.2663784816419934 Iter. 2: Coupled cluster CCSD energy : -460.2739336977953144 Iter. 3: Coupled cluster CCSD energy : -460.2738256700337161 Iter. 4: Coupled cluster CCSD energy : -460.2739087440235153 Iter. 5: Coupled cluster CCSD energy : -460.2739249827551475 Iter. 6: Coupled cluster CCSD energy : -460.2739258019188355 Iter. 7: Coupled cluster CCSD energy : -460.2739266317598208 Iter. 8: Coupled cluster CCSD energy : -460.2739275286735392 Iter. 9: Coupled cluster CCSD energy : -460.2739272414736433 Iter. 10: Coupled cluster CCSD energy : -460.2739271579250726 Iter. 11: Coupled cluster CCSD energy : -460.2739271577202658 CCSD energy converged to within 0.10D-07 is -460.273927157720 Final 2-norm of the CC vector function: 1.40803035D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0185335909 Total RSTAR energy: -460.2534249521 Total CCSD energy: -460.2739271577 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3094804683 8.4213919273 2 0.5006833955 13.6242882437 3 0.5239907528 14.2585136980 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.964446689461056 @@ 1 2 -459.773243762174502 @@ 1 3 -459.749936404880430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7387 % Double Excitation Contribution : 7.2613 % ||T1||/||T2|| : 3.5737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.924164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.169003 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.078072 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.064819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.192602 Printed all double excitations greater than 0.053894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8287 % Double Excitation Contribution : 18.1713 % ||T1||/||T2|| : 2.1221 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 | 45 | | 0.776010 | | 1 1 | 3 2 | 46 | | 0.249072 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.276557 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.177210 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.117231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8865 Printed all single excitations greater than 0.180918 Printed all double excitations greater than 0.085256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4643 % Double Excitation Contribution : 29.5357 % ||T1||/||T2|| : 1.5446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.526720 | | 1 1 | 3 2 | 46 | | 0.298895 | | 2 2 | 1 1 | 87 | | 0.367242 | | 3 3 | 1 1 | 110 | | 0.367242 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | 947 | -0.140703 | | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.290193 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.162254 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.130898 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | -0.130898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8950 Printed all single excitations greater than 0.167886 Printed all double excitations greater than 0.108694 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1362621269 3.7078810876 2 0.4582207315 12.4688203768 3 0.4876871550 13.2706425501 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.137665030847586 @@ 1 2 -459.815706426258316 @@ 1 3 -459.786240002678539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3763 % Double Excitation Contribution (+/-): 0.1299 % / 0.4939 % ||T1||/||T2|| : 12.6223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.956707 | | 1 1 | 2 2 | 45 | | 0.222427 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.016563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7327 % Double Excitation Contribution (+/-): 0.3567 % / 0.9106 % ||T1||/||T2|| : 8.8266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.664774 | | 3 3 | 1 1 | 110 | | 0.664774 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.036296 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.036296 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.027763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7418 % Double Excitation Contribution (+/-): 0.2114 % / 1.0468 % ||T1||/||T2|| : 8.8588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.198738 | | 1 1 | 2 2 | 45 | | 0.840853 | | 2 2 | 2 1 | 88 | | 0.248419 | | 3 3 | 2 1 | 111 | | 0.248419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.026240 | | 1 1 1 1 | 1 2 2 1 | 44 2 | (-) 948 | 0.024695 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.023591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022434 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1321983923 3.5973012445 2 0.4221897147 11.4883665362 3 0.4614973151 12.5579807529 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.141728765433015 @@ 2 2 -459.851737443020454 @@ 2 3 -459.812429842627068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8581 % Double Excitation Contribution : 12.1419 % ||T1||/||T2|| : 2.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.917085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.267498 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.085634 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.070401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.187465 Printed all double excitations greater than 0.069691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7560 % Double Excitation Contribution : 7.2440 % ||T1||/||T2|| : 3.5783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.869557 | | 1 2 | 3 1 | 49 | | 0.350734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.091115 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.057520 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.133849 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.073101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.192620 Printed all double excitations greater than 0.053829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9610 % Double Excitation Contribution : 6.0390 % ||T1||/||T2|| : 3.9445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.293180 | | 1 2 | 3 1 | 49 | | 0.903658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.070208 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.049433 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.095789 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.091630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.193867 Printed all double excitations greater than 0.049149 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1196346333 3.2554239703 2 0.4062621134 11.0549544581 3 0.4546426820 12.3714566993 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.154292524467508 @@ 2 2 -459.867665044303919 @@ 2 3 -459.819284475678387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2179 % Double Excitation Contribution (+/-): 0.1470 % / 2.6352 % ||T1||/||T2|| : 5.9113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.960689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.121431 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.043609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6378 % Double Excitation Contribution (+/-): 0.3715 % / 1.9907 % ||T1||/||T2|| : 6.4291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.841946 | | 1 2 | 3 1 | 49 | | 0.447432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.073706 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.037678 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.068120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0326 % Double Excitation Contribution (+/-): 0.4135 % / 1.5539 % ||T1||/||T2|| : 7.0589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.375996 | | 1 2 | 3 1 | 49 | | 0.878798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.030498 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.036200 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.056184 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.046939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028053 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1321983923 3.5973012445 2 0.4221897147 11.4883665362 3 0.4614973151 12.5579807529 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.141728765432958 @@ 3 2 -459.851737443020397 @@ 3 3 -459.812429842626955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8581 % Double Excitation Contribution : 12.1419 % ||T1||/||T2|| : 2.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.917085 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.267498 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.085634 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.070401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.187465 Printed all double excitations greater than 0.069691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7560 % Double Excitation Contribution : 7.2440 % ||T1||/||T2|| : 3.5783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.869557 | | 1 3 | 3 1 | 60 | | 0.350734 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.091115 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.057520 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.133849 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.073101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.192620 Printed all double excitations greater than 0.053829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9610 % Double Excitation Contribution : 6.0390 % ||T1||/||T2|| : 3.9445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.293180 | | 1 3 | 3 1 | 60 | | 0.903658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.091630 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.095789 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.049433 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.070208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.193867 Printed all double excitations greater than 0.049149 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1196346333 3.2554239703 2 0.4062621134 11.0549544581 3 0.4546426820 12.3714566993 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.154292524467451 @@ 3 2 -459.867665044303862 @@ 3 3 -459.819284475678273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2179 % Double Excitation Contribution (+/-): 0.1470 % / 2.6352 % ||T1||/||T2|| : 5.9113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.960689 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.121431 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.043609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6378 % Double Excitation Contribution (+/-): 0.3715 % / 1.9907 % ||T1||/||T2|| : 6.4291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.841946 | | 1 3 | 3 1 | 60 | | 0.447432 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.073706 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.037678 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.068120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0326 % Double Excitation Contribution (+/-): 0.4135 % / 1.5539 % ||T1||/||T2|| : 7.0589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.375996 | | 1 3 | 3 1 | 60 | | 0.878798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.046939 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.036200 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.056184 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.030498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028053 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4893758057 13.3165930712 2 0.4912732386 13.3682248486 3 0.5464118490 14.8686227587 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.784551352047174 @@ 4 2 -459.782653919083316 @@ 4 3 -459.727515308768830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4823 % Double Excitation Contribution : 5.5177 % ||T1||/||T2|| : 4.1381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.668236 | | 3 2 | 1 1 | 23 | | 0.668234 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.070563 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.055024 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.070564 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.055024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.194404 Printed all double excitations greater than 0.046980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6560 % Double Excitation Contribution : 5.3440 % ||T1||/||T2|| : 4.2086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.662288 | | 3 2 | 1 1 | 23 | | 0.662291 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.070686 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.070686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.194583 Printed all double excitations greater than 0.046234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9664 % Double Excitation Contribution : 5.0336 % ||T1||/||T2|| : 4.3436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.648201 | | 3 2 | 2 1 | 24 | | -0.648133 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.049596 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.049604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.194901 Printed all double excitations greater than 0.044871 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4768336629 12.9753040047 2 0.4927819456 13.4092788526 3 0.5267024414 14.3323024973 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.797093494845683 @@ 4 2 -459.781145212151444 @@ 4 3 -459.747224716320204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5519 % Double Excitation Contribution (+/-): 0.2691 % / 1.1791 % ||T1||/||T2|| : 8.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.672926 | | 3 2 | 1 1 | 23 | | 0.672926 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.036823 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.036823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3609 % Double Excitation Contribution (+/-): 0.2750 % / 1.3641 % ||T1||/||T2|| : 7.7465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.679138 | | 3 2 | 1 1 | 23 | | -0.679138 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.036886 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.026649 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.036886 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.026649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6046 % Double Excitation Contribution (+/-): 0.2108 % / 1.1846 % ||T1||/||T2|| : 8.4061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.650685 | | 3 2 | 2 1 | 24 | | 0.650688 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.024269 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.024268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023626 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.2739271577202658 Iter. 1: Coupled cluster CC3 energy : -460.2852012040426644 Iter. 2: Coupled cluster CC3 energy : -460.2857147331309875 Iter. 3: Coupled cluster CC3 energy : -460.2861476198772834 Iter. 4: Coupled cluster CC3 energy : -460.2861925897479409 Iter. 5: Coupled cluster CC3 energy : -460.2861869883905683 Iter. 6: Coupled cluster CC3 energy : -460.2861881968069611 Iter. 7: Coupled cluster CC3 energy : -460.2861886833867402 Iter. 8: Coupled cluster CC3 energy : -460.2861883285052613 Iter. 9: Coupled cluster CC3 energy : -460.2861882526722752 Iter. 10: Coupled cluster CC3 energy : -460.2861882204597919 Iter. 11: Coupled cluster CC3 energy : -460.2861882142045147 CC3 energy converged to within 0.10D-07 is -460.286188214205 Final 2-norm of the CC vector function: 4.72432931D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0185335909 Total RSTAR energy: -460.2739271577 Total CC3 energy: -460.2861882142 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.523991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3021126176 8.2209025118 2 0.4703811366 12.7997218343 3 0.5056409787 13.7591909445 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.984075596617117 @@ 1 2 -459.815807077560692 @@ 1 3 -459.780547235473705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8853 % Double Excitation Contribution : 9.1147 % ||T1||/||T2|| : 3.1577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.918896 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.202228 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.092399 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.062574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.190668 Printed all double excitations greater than 0.060381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.1401 % Double Excitation Contribution : 57.8599 % ||T1||/||T2|| : 0.8534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.366958 | | 1 1 | 1 2 | 44 | | -0.230464 | | 1 1 | 2 2 | 45 | | 0.403621 | | 1 1 | 6 2 | 49 | | 0.148981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.475375 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.217300 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.279455 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.279455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8957 Printed all single excitations greater than 0.129831 Printed all double excitations greater than 0.152131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8132 % Double Excitation Contribution : 17.1868 % ||T1||/||T2|| : 2.1951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.289171 | | 1 1 | 2 2 | 45 | | 0.671740 | | 1 1 | 3 2 | 46 | | 0.307247 | | 2 2 | 1 1 | 87 | | 0.287121 | | 3 3 | 1 1 | 110 | | 0.287121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | 947 | -0.120609 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.087673 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.144797 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | -0.144797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.182003 Printed all double excitations greater than 0.082914 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= 0.505641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302218 8.223774 2 0.470873 12.813094 3 0.505769 13.762682 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= 0.505769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302217 8.223756 2 0.470870 12.813024 3 0.505769 13.762666 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.780419529020151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8999 % Double Excitation Contribution : 9.1001 % ||T1||/||T2|| : 3.1605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.918931 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.201977 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.092308 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.062610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.190683 Printed all double excitations greater than 0.060333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.4552 % Double Excitation Contribution : 57.5448 % ||T1||/||T2|| : 0.8589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.367032 | | 1 1 | 1 2 | 44 | | -0.230331 | | 1 1 | 2 2 | 45 | | 0.406959 | | 1 1 | 6 2 | 49 | | 0.149017 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.475193 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.217962 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.277018 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.277018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8958 Printed all single excitations greater than 0.130315 Printed all double excitations greater than 0.151717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7802 % Double Excitation Contribution : 17.2198 % ||T1||/||T2|| : 2.1925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.291404 | | 1 1 | 2 2 | 45 | | 0.669542 | | 1 1 | 3 2 | 46 | | 0.307285 | | 2 2 | 1 1 | 87 | | 0.288402 | | 3 3 | 1 1 | 110 | | 0.288402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | 947 | -0.120890 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.086846 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.144743 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | -0.144743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.181967 Printed all double excitations greater than 0.082993 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= 0.470870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302411 8.229018 2 0.471771 12.837534 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= 0.471771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302407 8.228902 2 0.471754 12.837076 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.814434320217856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9269 % Double Excitation Contribution : 9.0731 % ||T1||/||T2|| : 3.1657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.918987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.201534 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.092110 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.062685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.190711 Printed all double excitations greater than 0.060243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.0450 % Double Excitation Contribution : 56.9550 % ||T1||/||T2|| : 0.8694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.367046 | | 1 1 | 1 2 | 44 | | -0.229990 | | 1 1 | 2 2 | 45 | | 0.413379 | | 1 1 | 6 2 | 49 | | 0.148931 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.474640 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.219139 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.272587 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.272587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8959 Printed all single excitations greater than 0.131217 Printed all double excitations greater than 0.150937 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.302407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303270 8.252402 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303267 8.252308 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.982921455114706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0483 % Double Excitation Contribution : 8.9517 % ||T1||/||T2|| : 3.1892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.919253 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.199477 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.091243 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.062991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.190838 Printed all double excitations greater than 0.059839 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.487687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1387851123 3.7765350122 2 0.4572970874 12.4436867431 3 0.4861260330 13.2281622594 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.147403101948385 @@ 1 2 -459.828891126812323 @@ 1 3 -459.800062181169551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2830 % Double Excitation Contribution (+/-): 0.1521 % / 0.5649 % ||T1||/||T2|| : 11.7671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.956760 | | 1 1 | 2 2 | 45 | | 0.221412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.017639 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2543 % Double Excitation Contribution (+/-): 0.5070 % / 1.2387 % ||T1||/||T2|| : 7.5022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.662436 | | 3 3 | 1 1 | 110 | | 0.662436 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.026886 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.046355 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.026886 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.046355 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.032992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2288 % Double Excitation Contribution (+/-): 0.2838 % / 1.4874 % ||T1||/||T2|| : 7.4471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.264815 | | 1 1 | 2 2 | 45 | | 0.786202 | | 2 2 | 2 1 | 88 | | 0.287532 | | 3 3 | 2 1 | 111 | | 0.287532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.039298 | | 1 1 1 1 | 1 2 2 1 | 44 2 | (-) 948 | 0.029026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026617 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= 0.486126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138785 3.776533 2 0.457293 12.443568 3 0.486127 13.228182 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 -459.800061458200560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2830 % Double Excitation Contribution (+/-): 0.1521 % / 0.5649 % ||T1||/||T2|| : 11.7671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.956760 | | 1 1 | 2 2 | 45 | | 0.221412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.017639 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2543 % Double Excitation Contribution (+/-): 0.5070 % / 1.2387 % ||T1||/||T2|| : 7.5022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.662435 | | 3 3 | 1 1 | 110 | | 0.662435 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.026886 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.046355 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.026886 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.046355 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.032992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2288 % Double Excitation Contribution (+/-): 0.2838 % / 1.4874 % ||T1||/||T2|| : 7.4471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.264815 | | 1 1 | 2 2 | 45 | | 0.786203 | | 2 2 | 2 1 | 88 | | 0.287534 | | 3 3 | 2 1 | 111 | | 0.287534 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.039298 | | 1 1 1 1 | 1 2 2 1 | 44 2 | (-) 948 | 0.029026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026617 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= 0.457293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138805 3.777069 2 0.457303 12.443837 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.828885604218897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2840 % Double Excitation Contribution (+/-): 0.1518 % / 0.5642 % ||T1||/||T2|| : 11.7754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.956764 | | 1 1 | 2 2 | 45 | | 0.221417 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.017614 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2634 % Double Excitation Contribution (+/-): 0.5036 % / 1.2330 % ||T1||/||T2|| : 7.5222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.662465 | | 3 3 | 1 1 | 110 | | 0.662465 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.026747 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.046173 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.026747 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.046173 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.032875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026356 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139010 3.782659 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139010 3.782659 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.147178059506814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2949 % Double Excitation Contribution (+/-): 0.1489 % / 0.5562 % ||T1||/||T2|| : 11.8666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.956761 | | 1 1 | 2 2 | 45 | | 0.221548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.017309 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016795 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.461497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1223906747 3.3304196731 2 0.4176796771 11.3656421710 3 0.4575010046 12.4492356117 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.163797539498489 @@ 2 2 -459.868508537076821 @@ 2 3 -459.828687209638417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8324 % Double Excitation Contribution : 16.1676 % ||T1||/||T2|| : 2.2771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.894577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.321292 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.096256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.183120 Printed all double excitations greater than 0.080418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7729 % Double Excitation Contribution : 11.2271 % ||T1||/||T2|| : 2.8119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.190266 | | 1 2 | 2 1 | 48 | | 0.857247 | | 1 2 | 3 1 | 49 | | 0.306995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.147122 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.182430 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.086917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.188439 Printed all double excitations greater than 0.067014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3964 % Double Excitation Contribution : 8.6036 % ||T1||/||T2|| : 3.2593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.237138 | | 1 2 | 3 1 | 49 | | 0.909827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.084084 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.061724 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.122853 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.125102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191203 Printed all double excitations greater than 0.058664 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= 0.457501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122413 3.331032 2 0.417686 11.365822 3 0.457507 12.449405 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.828680968858123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8336 % Double Excitation Contribution : 16.1664 % ||T1||/||T2|| : 2.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.894591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.321277 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.096248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.183121 Printed all double excitations greater than 0.080415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7789 % Double Excitation Contribution : 11.2211 % ||T1||/||T2|| : 2.8128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.190214 | | 1 2 | 2 1 | 48 | | 0.857269 | | 1 2 | 3 1 | 49 | | 0.307074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.147123 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.182337 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.086870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.188445 Printed all double excitations greater than 0.066996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4019 % Double Excitation Contribution : 8.5981 % ||T1||/||T2|| : 3.2604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.237213 | | 1 2 | 3 1 | 49 | | 0.909840 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.084048 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.061692 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.122788 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.125037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191209 Printed all double excitations greater than 0.058645 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= 0.417686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122647 3.337402 2 0.417762 11.367874 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.868426528017721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9285 % Double Excitation Contribution : 16.0715 % ||T1||/||T2|| : 2.2852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.895132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.320059 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.096069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.183225 Printed all double excitations greater than 0.080179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8951 % Double Excitation Contribution : 11.1049 % ||T1||/||T2|| : 2.8293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.189215 | | 1 2 | 2 1 | 48 | | 0.857891 | | 1 2 | 3 1 | 49 | | 0.307669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.145552 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.181043 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.086522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.188568 Printed all double excitations greater than 0.066648 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124189 3.379357 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124182 3.379173 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.162005881686866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4643 % Double Excitation Contribution : 15.5357 % ||T1||/||T2|| : 2.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.898204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.313146 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.094994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.183809 Printed all double excitations greater than 0.078831 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.454643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1125134633 3.0616470793 2 0.4002847126 10.8923011083 3 0.4422061844 12.0330423849 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.173674750881332 @@ 2 2 -459.885903501590974 @@ 2 3 -459.843982029760355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2155 % Double Excitation Contribution (+/-): 0.1812 % / 3.6033 % ||T1||/||T2|| : 5.0422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.954701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.148755 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.049630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196179 Printed all double excitations greater than 0.038908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5273 % Double Excitation Contribution (+/-): 0.7710 % / 5.7017 % ||T1||/||T2|| : 3.8012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.220898 | | 1 2 | 2 1 | 48 | | 0.823589 | | 1 2 | 3 1 | 49 | | 0.411243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.178111 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.065071 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.100132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193419 Printed all double excitations greater than 0.050883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5327 % Double Excitation Contribution (+/-): 1.4378 % / 42.0295 % ||T1||/||T2|| : 1.1404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.316459 | | 1 2 | 2 1 | 48 | | 0.361097 | | 1 2 | 3 1 | 49 | | 0.468965 | | 1 2 | 6 1 | 52 | | -0.287677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.597832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.150376 Printed all double excitations greater than 0.131860 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= 0.442206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112571 3.063205 2 0.400342 10.893855 3 0.442491 12.040781 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= 0.442491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112570 3.063191 2 0.400342 10.893858 3 0.442485 12.040641 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.843702775241127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2229 % Double Excitation Contribution (+/-): 0.1809 % / 3.5962 % ||T1||/||T2|| : 5.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.954750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.148560 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.049601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5897 % Double Excitation Contribution (+/-): 0.7658 % / 5.6445 % ||T1||/||T2|| : 3.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.219998 | | 1 2 | 2 1 | 48 | | 0.824000 | | 1 2 | 3 1 | 49 | | 0.411590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.176834 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.064781 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.099870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193484 Printed all double excitations greater than 0.050637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5819 % Double Excitation Contribution (+/-): 1.4513 % / 41.9668 % ||T1||/||T2|| : 1.1416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.317511 | | 1 2 | 2 1 | 48 | | 0.352931 | | 1 2 | 3 1 | 49 | | 0.476411 | | 1 2 | 6 1 | 52 | | -0.286082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.597094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.150442 Printed all double excitations greater than 0.131785 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= 0.400342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112759 3.068334 2 0.400522 10.898771 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= 0.400522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112759 3.068331 2 0.400523 10.898780 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 -459.885665403762630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2477 % Double Excitation Contribution (+/-): 0.1800 % / 3.5723 % ||T1||/||T2|| : 5.0646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.954910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.147919 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.049496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196212 Printed all double excitations greater than 0.038742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7861 % Double Excitation Contribution (+/-): 0.7489 % / 5.4650 % ||T1||/||T2|| : 3.8850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.217226 | | 1 2 | 2 1 | 48 | | 0.825411 | | 1 2 | 3 1 | 49 | | 0.412268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.172846 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.063796 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.098968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193686 Printed all double excitations greater than 0.049855 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113927 3.100101 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113926 3.100081 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.172262334984623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3860 % Double Excitation Contribution (+/-): 0.1749 % / 3.4391 % ||T1||/||T2|| : 5.1643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.955792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.144315 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.048872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196353 Printed all double excitations greater than 0.038021 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.461497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1223906747 3.3304196731 2 0.4176796771 11.3656421710 3 0.4575010046 12.4492356117 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.163797539498489 @@ 3 2 -459.868508537076877 @@ 3 3 -459.828687209638417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8324 % Double Excitation Contribution : 16.1676 % ||T1||/||T2|| : 2.2771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.894577 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.321292 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.096256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.183120 Printed all double excitations greater than 0.080418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7729 % Double Excitation Contribution : 11.2271 % ||T1||/||T2|| : 2.8119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.190266 | | 1 3 | 2 1 | 59 | | 0.857247 | | 1 3 | 3 1 | 60 | | 0.306995 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.147122 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.182430 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.086917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.188439 Printed all double excitations greater than 0.067014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3964 % Double Excitation Contribution : 8.6036 % ||T1||/||T2|| : 3.2593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.237138 | | 1 3 | 3 1 | 60 | | 0.909827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.125102 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.122853 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.061724 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.084084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191203 Printed all double excitations greater than 0.058664 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= 0.457501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122413 3.331032 2 0.417686 11.365822 3 0.457507 12.449405 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.828680968858123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8336 % Double Excitation Contribution : 16.1664 % ||T1||/||T2|| : 2.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.894591 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.321277 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.096248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.183121 Printed all double excitations greater than 0.080415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7789 % Double Excitation Contribution : 11.2211 % ||T1||/||T2|| : 2.8128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.190214 | | 1 3 | 2 1 | 59 | | 0.857269 | | 1 3 | 3 1 | 60 | | 0.307074 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.147123 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.182337 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.086870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.188445 Printed all double excitations greater than 0.066996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4019 % Double Excitation Contribution : 8.5981 % ||T1||/||T2|| : 3.2604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.237213 | | 1 3 | 3 1 | 60 | | 0.909840 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.125037 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.122788 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.061692 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.084048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191209 Printed all double excitations greater than 0.058645 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= 0.417686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122647 3.337402 2 0.417762 11.367874 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.868426528017721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9285 % Double Excitation Contribution : 16.0715 % ||T1||/||T2|| : 2.2852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.895132 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.320059 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.096069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.183225 Printed all double excitations greater than 0.080179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8951 % Double Excitation Contribution : 11.1049 % ||T1||/||T2|| : 2.8293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.189215 | | 1 3 | 2 1 | 59 | | 0.857891 | | 1 3 | 3 1 | 60 | | 0.307669 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.145552 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.181043 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.086522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.188568 Printed all double excitations greater than 0.066648 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124189 3.379357 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124182 3.379173 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.162005881686923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4643 % Double Excitation Contribution : 15.5357 % ||T1||/||T2|| : 2.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.898204 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.313146 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.094994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.183809 Printed all double excitations greater than 0.078831 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.454643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1125134633 3.0616470793 2 0.4002847126 10.8923011083 3 0.4422061844 12.0330423849 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.173674750881389 @@ 3 2 -459.885903501590974 @@ 3 3 -459.843982029760411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2155 % Double Excitation Contribution (+/-): 0.1812 % / 3.6033 % ||T1||/||T2|| : 5.0422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.954701 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.148755 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.049630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196179 Printed all double excitations greater than 0.038908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5273 % Double Excitation Contribution (+/-): 0.7710 % / 5.7017 % ||T1||/||T2|| : 3.8012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.220898 | | 1 3 | 2 1 | 59 | | 0.823589 | | 1 3 | 3 1 | 60 | | 0.411243 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.178111 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.065071 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.100132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193419 Printed all double excitations greater than 0.050883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5327 % Double Excitation Contribution (+/-): 1.4378 % / 42.0295 % ||T1||/||T2|| : 1.1404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.316459 | | 1 3 | 2 1 | 59 | | 0.361097 | | 1 3 | 3 1 | 60 | | 0.468965 | | 1 3 | 6 1 | 63 | | -0.287677 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.597832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.150376 Printed all double excitations greater than 0.131860 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= 0.442206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112571 3.063205 2 0.400342 10.893855 3 0.442491 12.040781 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= 0.442491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112570 3.063191 2 0.400342 10.893858 3 0.442485 12.040641 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.843702775241070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2229 % Double Excitation Contribution (+/-): 0.1809 % / 3.5962 % ||T1||/||T2|| : 5.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.954750 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.148560 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.049601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5897 % Double Excitation Contribution (+/-): 0.7658 % / 5.6445 % ||T1||/||T2|| : 3.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.219998 | | 1 3 | 2 1 | 59 | | 0.824000 | | 1 3 | 3 1 | 60 | | 0.411590 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.176834 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.064781 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.099870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193484 Printed all double excitations greater than 0.050637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5819 % Double Excitation Contribution (+/-): 1.4513 % / 41.9668 % ||T1||/||T2|| : 1.1416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.317511 | | 1 3 | 2 1 | 59 | | 0.352931 | | 1 3 | 3 1 | 60 | | 0.476411 | | 1 3 | 6 1 | 63 | | -0.286082 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.597094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.150442 Printed all double excitations greater than 0.131785 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= 0.400342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112759 3.068334 2 0.400522 10.898771 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= 0.400522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112759 3.068331 2 0.400523 10.898780 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 -459.885665403762630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2477 % Double Excitation Contribution (+/-): 0.1800 % / 3.5723 % ||T1||/||T2|| : 5.0646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.954910 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.147919 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.049496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196212 Printed all double excitations greater than 0.038742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7861 % Double Excitation Contribution (+/-): 0.7489 % / 5.4650 % ||T1||/||T2|| : 3.8850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.217226 | | 1 3 | 2 1 | 59 | | 0.825411 | | 1 3 | 3 1 | 60 | | 0.412268 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.172846 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.063796 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.098968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193686 Printed all double excitations greater than 0.049855 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113927 3.100101 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113926 3.100081 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.172262334984623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3860 % Double Excitation Contribution (+/-): 0.1749 % / 3.4391 % ||T1||/||T2|| : 5.1643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.955792 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.144315 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.048872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196353 Printed all double excitations greater than 0.038021 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.546412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4834551428 13.1554836397 2 0.4876384453 13.2693170895 3 0.4889368607 13.3046487715 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.802733071379919 @@ 4 2 -459.798549768946373 @@ 4 3 -459.797251353482920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5425 % Double Excitation Contribution : 87.4575 % ||T1||/||T2|| : 0.3787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.248662 | | 3 2 | 1 1 | 23 | | -0.248663 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.869991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.070831 Printed all double excitations greater than 0.187037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0196 % Double Excitation Contribution : 19.9804 % ||T1||/||T2|| : 2.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.607013 | | 3 2 | 1 1 | 23 | | 0.607010 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.340673 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.091953 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.091953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.178907 Printed all double excitations greater than 0.089399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6866 % Double Excitation Contribution : 7.3134 % ||T1||/||T2|| : 3.5600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.653440 | | 3 2 | 1 1 | 23 | | 0.653441 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.093203 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.093203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.192548 Printed all double excitations greater than 0.054087 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= 0.488937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485931 13.222849 2 0.488794 13.300769 3 0.488987 13.306007 Converged root to diff. -0.000050 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.797201430591429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.3362 % Double Excitation Contribution : 45.6638 % ||T1||/||T2|| : 1.0908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.513552 | | 3 2 | 1 1 | 23 | | -0.513552 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.602159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.147426 Printed all double excitations greater than 0.135150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.5237 % Double Excitation Contribution : 59.4763 % ||T1||/||T2|| : 0.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.420887 | | 2 3 | 2 1 | 47 | | -0.154461 | | 3 2 | 1 1 | 23 | | 0.420887 | | 3 2 | 2 1 | 24 | | -0.154461 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.698227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.127317 Printed all double excitations greater than 0.154242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7581 % Double Excitation Contribution : 7.2419 % ||T1||/||T2|| : 3.5789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.653723 | | 3 2 | 1 1 | 23 | | 0.653723 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.092331 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.092331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.192622 Printed all double excitations greater than 0.053822 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= 0.488794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485934 13.222947 2 0.488799 13.300902 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.797389039432744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4741 % Double Excitation Contribution : 45.5259 % ||T1||/||T2|| : 1.0939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.514185 | | 3 2 | 1 1 | 23 | | -0.514185 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.601078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.147613 Printed all double excitations greater than 0.134946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3932 % Double Excitation Contribution : 59.6068 % ||T1||/||T2|| : 0.8232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.420155 | | 2 3 | 2 1 | 47 | | -0.154356 | | 3 2 | 1 1 | 23 | | 0.420155 | | 3 2 | 2 1 | 24 | | -0.154356 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.699107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.127111 Printed all double excitations greater than 0.154411 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486007 13.224918 Converged root to diff. -0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.800181406376225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.0868 % Double Excitation Contribution : 42.9132 % ||T1||/||T2|| : 1.1534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.526031 | | 3 2 | 1 1 | 23 | | -0.526031 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.580208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.151112 Printed all double excitations greater than 0.131016 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.526702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4346184247 11.8265689397 2 0.4752245636 12.9315181870 3 0.4909384883 13.3591158292 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.851569789489133 @@ 4 2 -459.810963650571182 @@ 4 3 -459.795249725880922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3257 % Double Excitation Contribution (+/-): 0.2490 % / 98.4253 % ||T1||/||T2|| : 0.1159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.055643 | | 2 3 | 2 1 | 47 | | -0.052087 | | 3 2 | 1 1 | 23 | | 0.055643 | | 3 2 | 2 1 | 24 | | 0.052087 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.928231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.023028 Printed all double excitations greater than 0.198670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9770 % Double Excitation Contribution (+/-): 0.3889 % / 1.6341 % ||T1||/||T2|| : 6.9592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.670267 | | 3 2 | 1 1 | 23 | | 0.670267 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.048193 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.048193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6839 % Double Excitation Contribution (+/-): 0.4129 % / 1.9032 % ||T1||/||T2|| : 6.4943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674330 | | 3 2 | 1 1 | 23 | | -0.674330 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.049469 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.049469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197670 Printed all double excitations greater than 0.030437 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= 0.490938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436905 11.888788 2 0.475241 12.931976 3 0.490973 13.360051 Converged root to diff. -0.000034 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.795215373945325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4224 % Double Excitation Contribution (+/-): 0.2510 % / 98.3266 % ||T1||/||T2|| : 0.1201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.058942 | | 2 3 | 2 1 | 47 | | -0.052931 | | 3 2 | 1 1 | 23 | | 0.058942 | | 3 2 | 2 1 | 24 | | 0.052931 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.927132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.023853 Printed all double excitations greater than 0.198573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9905 % Double Excitation Contribution (+/-): 0.3851 % / 1.6244 % ||T1||/||T2|| : 6.9831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.670317 | | 3 2 | 1 1 | 23 | | 0.670317 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.047954 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.047954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6991 % Double Excitation Contribution (+/-): 0.4086 % / 1.8922 % ||T1||/||T2|| : 6.5163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674388 | | 3 2 | 1 1 | 23 | | -0.674388 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.049188 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.049188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.197686 Printed all double excitations greater than 0.030337 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= 0.475241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437876 11.915221 2 0.475245 12.932078 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.810943063023217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4686 % Double Excitation Contribution (+/-): 0.2518 % / 98.2796 % ||T1||/||T2|| : 0.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.060289 | | 2 3 | 2 1 | 47 | | -0.053512 | | 3 2 | 1 1 | 23 | | 0.060288 | | 3 2 | 2 1 | 24 | | 0.053512 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.926643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.024237 Printed all double excitations greater than 0.198526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9948 % Double Excitation Contribution (+/-): 0.3840 % / 1.6212 % ||T1||/||T2|| : 6.9907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.670330 | | 3 2 | 1 1 | 23 | | 0.670330 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.047891 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.047891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028321 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440110 11.976002 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439980 11.972464 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439987 11.972668 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.846200764861180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5796 % Double Excitation Contribution (+/-): 0.2536 % / 98.1668 % ||T1||/||T2|| : 0.1267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.063898 | | 2 3 | 2 1 | 47 | | -0.054332 | | 3 2 | 1 1 | 23 | | 0.063898 | | 3 2 | 2 1 | 24 | | 0.054332 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.925524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.025136 Printed all double excitations greater than 0.198414 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0185335909 Total MP2 energy: -460.2518643284 Total CC2 energy: -460.2534249521 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3121961 | 8.49529 | 68519.126 | 96.65 | | ^1A1 | 2 | 0.5094621 | 13.86317 | 111814.008 | 96.13 | | ^1A1 | 3 | 0.5451906 | 14.83539 | 119655.499 | 96.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1350593 | 3.67515 | 29642.097 | 99.54 | | ^3A1 | 2 | 0.4589791 | 12.48946 | 100734.278 | 98.91 | | ^3A1 | 3 | 0.4877592 | 13.27260 | 107050.779 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1408450 | 3.83259 | 30911.911 | 94.17 | | ^1B1 | 2 | 0.4216972 | 11.47496 | 92551.838 | 94.74 | | ^1B1 | 3 | 0.4574937 | 12.44904 | 100408.262 | 94.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1246070 | 3.39073 | 27348.078 | 98.61 | | ^3B1 | 2 | 0.4078611 | 11.09846 | 89515.153 | 98.49 | | ^3B1 | 3 | 0.4495836 | 12.23379 | 98672.191 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1408450 | 3.83259 | 30911.911 | 94.17 | | ^1B2 | 2 | 0.4216972 | 11.47496 | 92551.838 | 94.74 | | ^1B2 | 3 | 0.4574937 | 12.44904 | 100408.262 | 94.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1246070 | 3.39073 | 27348.078 | 98.61 | | ^3B2 | 2 | 0.4078611 | 11.09846 | 89515.153 | 98.49 | | ^3B2 | 3 | 0.4495836 | 12.23379 | 98672.191 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4908942 | 13.35791 | 107738.818 | 95.81 | | ^1A2 | 2 | 0.4929514 | 13.41389 | 108190.330 | 95.93 | | ^1A2 | 3 | 0.5495441 | 14.95386 | 120610.984 | 96.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4777085 | 12.99911 | 104844.900 | 98.73 | | ^3A2 | 2 | 0.4945423 | 13.45718 | 108539.489 | 98.56 | | ^3A2 | 3 | 0.5292734 | 14.40226 | 116162.088 | 98.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9412288393 2 ^1A1 -459.7439628405 3 ^1A1 -459.7082343796 1 ^3A1 -460.1183656191 2 ^3A1 -459.7944458054 3 ^3A1 -459.7656657097 1 ^1B1 -460.1125799233 2 ^1B1 -459.8317277478 3 ^1B1 -459.7959312461 1 ^3B1 -460.1288179409 2 ^3B1 -459.8455639001 3 ^3B1 -459.8038413643 1 ^1B2 -460.1125799233 2 ^1B2 -459.8317277478 3 ^1B2 -459.7959312461 1 ^3B2 -460.1288179409 2 ^3B2 -459.8455639001 3 ^3B2 -459.8038413643 1 ^1A2 -459.7625307720 2 ^1A2 -459.7604735341 3 ^1A2 -459.7038808694 1 ^3A2 -459.7757164359 2 ^3A2 -459.7588826474 3 ^3A2 -459.7241515319 Total SCF energy: -460.0185335909 Total RSTAR energy: -460.2534249521 Total CCSD energy: -460.2739271577 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3094805 | 8.42139 | 67923.111 | 92.74 | | ^1A1 | 2 | 0.5006834 | 13.62429 | 109887.303 | 81.83 | | ^1A1 | 3 | 0.5239908 | 14.25851 | 115002.676 | 70.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1362621 | 3.70788 | 29906.080 | 99.38 | | ^3A1 | 2 | 0.4582207 | 12.46882 | 100567.825 | 98.73 | | ^3A1 | 3 | 0.4876872 | 13.27064 | 107034.958 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1321984 | 3.59730 | 29014.193 | 87.86 | | ^1B1 | 2 | 0.4221897 | 11.48837 | 92659.931 | 92.76 | | ^1B1 | 3 | 0.4614973 | 12.55798 | 101286.952 | 93.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1196346 | 3.25542 | 26256.767 | 97.22 | | ^3B1 | 2 | 0.4062621 | 11.05495 | 89164.227 | 97.64 | | ^3B1 | 3 | 0.4546427 | 12.37146 | 99782.534 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1321984 | 3.59730 | 29014.193 | 87.86 | | ^1B2 | 2 | 0.4221897 | 11.48837 | 92659.931 | 92.76 | | ^1B2 | 3 | 0.4614973 | 12.55798 | 101286.952 | 93.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1196346 | 3.25542 | 26256.767 | 97.22 | | ^3B2 | 2 | 0.4062621 | 11.05495 | 89164.227 | 97.64 | | ^3B2 | 3 | 0.4546427 | 12.37146 | 99782.534 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4893758 | 13.31659 | 107405.574 | 94.48 | | ^1A2 | 2 | 0.4912732 | 13.36822 | 107822.012 | 94.66 | | ^1A2 | 3 | 0.5464118 | 14.86862 | 119923.538 | 94.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4768337 | 12.97530 | 104652.891 | 98.55 | | ^3A2 | 2 | 0.4927819 | 13.40928 | 108153.135 | 98.36 | | ^3A2 | 3 | 0.5267024 | 14.33230 | 115597.823 | 98.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9644466895 2 ^1A1 -459.7732437622 3 ^1A1 -459.7499364049 1 ^3A1 -460.1376650308 2 ^3A1 -459.8157064263 3 ^3A1 -459.7862400027 1 ^1B1 -460.1417287654 2 ^1B1 -459.8517374430 3 ^1B1 -459.8124298426 1 ^3B1 -460.1542925245 2 ^3B1 -459.8676650443 3 ^3B1 -459.8192844757 1 ^1B2 -460.1417287654 2 ^1B2 -459.8517374430 3 ^1B2 -459.8124298426 1 ^3B2 -460.1542925245 2 ^3B2 -459.8676650443 3 ^3B2 -459.8192844757 1 ^1A2 -459.7845513520 2 ^1A2 -459.7826539191 3 ^1A2 -459.7275153088 1 ^3A2 -459.7970934948 2 ^3A2 -459.7811452122 3 ^3A2 -459.7472247163 Total SCF energy: -460.0185335909 Total RSTAR energy: -460.2739271577 Total CC3 energy: -460.2861882142 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3032668 | 8.25231 | 66559.360 | 91.05 | | ^1A1 | 2 | 0.4717539 | 12.83708 | 103538.011 | 43.04 | | ^1A1 | 3 | 0.5057687 | 13.76267 | 111003.395 | 82.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1390102 | 3.78266 | 30509.202 | 99.29 | | ^3A1 | 2 | 0.4573026 | 12.44384 | 100366.321 | 98.26 | | ^3A1 | 3 | 0.4861268 | 13.22818 | 106692.490 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1241823 | 3.37917 | 27254.871 | 84.46 | | ^1B1 | 2 | 0.4177617 | 11.36787 | 91688.091 | 88.90 | | ^1B1 | 3 | 0.4575072 | 12.44941 | 100411.233 | 91.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1139259 | 3.10008 | 25003.840 | 96.39 | | ^3B1 | 2 | 0.4005228 | 10.89878 | 87904.595 | 93.79 | | ^3B1 | 3 | 0.4424854 | 12.04064 | 97114.328 | 56.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1241823 | 3.37917 | 27254.871 | 84.46 | | ^1B2 | 2 | 0.4177617 | 11.36787 | 91688.091 | 88.90 | | ^1B2 | 3 | 0.4575072 | 12.44941 | 100411.233 | 91.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1139259 | 3.10008 | 25003.840 | 96.39 | | ^3B2 | 2 | 0.4005228 | 10.89878 | 87904.595 | 93.79 | | ^3B2 | 3 | 0.4424854 | 12.04064 | 97114.328 | 56.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4860068 | 13.22492 | 106666.164 | 57.09 | | ^1A2 | 2 | 0.4887992 | 13.30090 | 107279.018 | 40.39 | | ^1A2 | 3 | 0.4889868 | 13.30601 | 107320.193 | 92.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4399874 | 11.97267 | 96566.082 | 1.58 | | ^3A2 | 2 | 0.4752452 | 12.93208 | 104304.253 | 97.99 | | ^3A2 | 3 | 0.4909728 | 13.36005 | 107756.082 | 97.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9829214551 2 ^1A1 -459.8144343202 3 ^1A1 -459.7804195290 1 ^3A1 -460.1471780595 2 ^3A1 -459.8288856042 3 ^3A1 -459.8000614582 1 ^1B1 -460.1620058817 2 ^1B1 -459.8684265280 3 ^1B1 -459.8286809689 1 ^3B1 -460.1722623350 2 ^3B1 -459.8856654038 3 ^3B1 -459.8437027752 1 ^1B2 -460.1620058817 2 ^1B2 -459.8684265280 3 ^1B2 -459.8286809689 1 ^3B2 -460.1722623350 2 ^3B2 -459.8856654038 3 ^3B2 -459.8437027752 1 ^1A2 -459.8001814064 2 ^1A2 -459.7973890394 3 ^1A2 -459.7972014306 1 ^3A2 -459.8462007649 2 ^3A2 -459.8109430630 3 ^3A2 -459.7952153739 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 16017.884 36225.203 Date and time (Linux) : Thu Jan 23 05:03:45 2020 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 27 minutes 2 seconds Total wall time used in DALTON: 10 hours 3 minutes 46 seconds Date and time (Linux) : Thu Jan 23 05:03:45 2020 Host name : nazare065.cluster