************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 23 07:27:56 2020 Host name : nazare034.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-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 3.400 ******************************************************************* *********** 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 0.09524518 Isotope 1 1 : 0.00000000 0.00000000 -3.30475482 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 -3.3047548248 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0952451752 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 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 3.171068 0.000000 1.000000 0.000000 IC 3.171068 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 159371.86 MHz ( 5.316073 cm-1) @ Nuclear repulsion energy : 5.000000000000 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 -1.68558685 -4.28433414 -14.29100042 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120117 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.88 seconds Total CPU time used in HERMIT: 2.19 seconds Total wall time used in HERMIT: 0.56 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 -104.884254 -10.683553 -8.072298 -2.401727 -0.655910 -0.340408 -0.222224 -0.194063 -0.021712 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 07:27:56 2020 Host name : nazare034.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 0.80 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -459.964363645 1.40D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004276 @ MULPOP H 0.08; Cl -0.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.024453932 2.65D-01 -6.01D-02 5 2 2 0 Virial theorem: -V/T = 1.999675 @ MULPOP H 0.20; Cl -0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.028534794 8.31D-02 -4.08D-03 5 2 2 0 Virial theorem: -V/T = 2.001187 @ MULPOP H 0.20; Cl -0.20; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.029006434 1.96D-02 -4.72D-04 5 2 2 0 Virial theorem: -V/T = 2.000732 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 5 -460.029081484 6.13D-03 -7.51D-05 5 2 2 0 Virial theorem: -V/T = 2.000765 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.029090075 1.64D-03 -8.59D-06 5 2 2 0 Virial theorem: -V/T = 2.000775 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 7 -460.029090528 2.47D-04 -4.53D-07 5 2 2 0 Virial theorem: -V/T = 2.000777 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 8 -460.029090536 5.83D-05 -8.16D-09 5 2 2 0 Virial theorem: -V/T = 2.000776 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 9 -460.029090537 1.20D-05 -4.37D-10 5 2 2 0 Virial theorem: -V/T = 2.000776 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 10 -460.029090537 1.47D-06 -1.90D-11 5 2 2 0 Virial theorem: -V/T = 2.000776 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 11 -460.029090537 3.67D-07 -4.55D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.029090536952 3.67D-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 -104.86085439 -10.58037757 -8.04687250 -1.06154940 -0.52069895 0.00010937 0.23334835 0.25171966 0.35453455 0.52661231 0.60700052 0.92656977 0.93613639 1.13316482 1.37075514 1.45242633 1.47954488 1.52153147 1.92611176 2.10949279 2.23573946 2.31911345 2.45011887 3.07082263 3.17881014 2 B1 -8.04543796 -0.46601022 0.30177497 0.42540051 0.68909125 1.13971878 1.45549783 1.56817004 1.61270566 1.88159522 2.31328277 2.54547725 3.93175860 3.96107466 4.04716857 4.30345116 4.48981164 4.51017306 5.98542818 6.21736857 6.45213382 8.40666768 3 B2 -8.04543796 -0.46601022 0.30177497 0.42540051 0.68909125 1.13971878 1.45549783 1.56817004 1.61270566 1.88159522 2.31328277 2.54547725 3.93175860 3.96107466 4.04716857 4.30345116 4.48981164 4.51017306 5.98542818 6.21736857 6.45213382 8.40666768 4 A2 0.52661231 1.47954488 1.52153147 2.10949279 3.92736304 3.94950275 4.01950677 4.29905306 6.07046365 8.07632940 8.71624241 E(LUMO) : 0.00010937 au (symmetry 1) - E(HOMO) : -0.46601022 au (symmetry 3) ------------------------------------------ gap : 0.46611959 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.420 0.374 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.029090536952 @ Nuclear repulsion: 5.000000000000 @ Electronic energy: -465.029090536952 @ Final gradient norm: 0.000000366947 Date and time (Linux) : Thu Jan 23 07:27:57 2020 Host name : nazare034.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0003 -0.0002 0.1373 0.5777 0.6842 0.1002 2 H :s 0.0000 0.0000 -0.0000 -0.0046 -0.0198 0.0082 -0.2288 3 H :s -0.0000 0.0002 -0.0001 -0.0293 -0.0293 -0.2887 2.1609 4 H :s -0.0000 0.0002 -0.0000 -0.0307 -0.0504 0.8597 -1.7878 5 H :pz -0.0000 -0.0000 0.0000 -0.0019 0.0023 0.0121 -0.0602 6 H :pz 0.0000 -0.0001 -0.0002 0.0148 0.0048 -0.0619 0.2191 7 H :pz -0.0000 0.0001 -0.0001 0.0079 0.0295 0.0037 -0.1194 8 H :dxx -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0024 -0.0107 9 H :dyy -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0024 -0.0107 10 H :dzz -0.0000 -0.0000 -0.0000 0.0004 0.0007 0.0023 -0.0102 11 H :dxx 0.0000 -0.0000 -0.0000 0.0006 -0.0005 0.0194 -0.1301 12 H :dyy 0.0000 -0.0000 -0.0000 0.0006 -0.0005 0.0194 -0.1301 13 H :dzz -0.0000 0.0000 -0.0000 0.0028 0.0032 0.0219 -0.1284 14 H :fxxz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0057 -0.0245 15 H :fyyz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0057 -0.0245 16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0056 -0.0222 17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0001 -0.0059 18 Cl :s 0.0025 -1.0030 0.0014 -0.0006 -0.0064 -0.0068 -0.1000 19 Cl :s 0.0065 -0.0087 -0.0075 0.9751 -0.1701 -0.2074 -0.1784 20 Cl :s 0.0011 0.0093 -0.0009 0.0156 0.0068 0.0518 1.8904 21 Cl :s -0.0034 -0.0167 0.0011 -0.0325 0.0029 0.2176 -1.5069 22 Cl :s -0.0015 0.0008 0.0020 -0.0019 -0.0849 -0.8821 -3.3616 23 Cl :pz -0.0021 -0.0044 0.9877 -0.0008 0.0093 -0.0867 0.0591 24 Cl :pz -0.0068 -0.0249 -0.0391 -0.0124 -0.7018 0.2729 0.4311 25 Cl :pz 0.0039 0.0159 0.0255 0.0130 0.0101 0.3998 -0.2687 26 Cl :pz 0.0041 0.0157 0.0255 -0.0176 -0.0425 -0.6553 0.4880 27 Cl :pz 0.0015 0.0057 0.0082 0.0030 0.0158 0.5686 -0.3079 28 Cl :dxx -0.0006 0.0030 0.0012 0.0001 -0.0067 -0.0070 0.0427 29 Cl :dyy -0.0006 0.0030 0.0012 0.0001 -0.0067 -0.0070 0.0427 30 Cl :dzz -0.0006 -0.0002 -0.0010 0.0016 0.0151 0.0170 0.0808 31 Cl :dxx -0.0001 -0.0040 -0.0008 0.0014 0.0087 0.0175 0.2517 32 Cl :dyy -0.0001 -0.0040 -0.0008 0.0014 0.0087 0.0175 0.2517 33 Cl :dzz -0.0000 0.0050 0.0055 -0.0004 -0.0109 -0.0106 0.2473 34 Cl :dxx -0.0001 0.0011 0.0001 0.0029 0.0006 0.0790 0.6633 35 Cl :dyy -0.0001 0.0011 0.0001 0.0029 0.0006 0.0790 0.6633 36 Cl :dzz -0.0001 0.0009 0.0002 0.0035 0.0284 0.0881 0.7952 40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0029 0.0066 0.0874 -0.0622 41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0029 0.0066 0.0874 -0.0622 42 Cl :fzzz -0.0001 -0.0004 -0.0011 0.0013 0.0006 0.0889 -0.0586 43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0015 0.0145 44 Cl :g500 -0.0001 0.0015 0.0003 0.0003 -0.0024 -0.0030 0.0291 45 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0012 0.0026 0.0285 46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0015 0.0145 47 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0012 0.0026 0.0285 48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0007 0.0030 0.0044 0.0160 Orbital 8 9 10 11 12 13 14 1 H :s 0.0360 0.1887 0.0000 -0.1527 0.9480 -0.0772 -2.4111 2 H :s 0.1362 0.0455 -0.0000 -0.1636 -0.0153 0.0038 -1.4653 3 H :s -1.1726 -0.1177 -0.0000 1.4409 0.0903 0.1020 6.9149 4 H :s 1.2488 -1.9558 -0.0000 -0.6345 1.4000 -0.9993 -0.0825 5 H :pz -0.0032 -0.1546 0.0000 -0.4448 0.7301 -0.2193 0.2532 6 H :pz 0.0000 0.5671 -0.0000 1.6011 -2.7216 0.8142 -0.9812 7 H :pz -0.1154 -0.5202 0.0000 -0.9619 2.6154 -0.6639 1.1665 8 H :dxx 0.0041 -0.0011 0.0013 -0.0051 0.0120 0.0002 -0.0264 9 H :dyy 0.0041 -0.0011 -0.0013 -0.0051 0.0120 0.0002 -0.0264 10 H :dzz 0.0064 -0.0004 0.0000 -0.0081 0.0011 -0.0014 -0.0343 11 H :dxx 0.0718 0.0126 -0.0079 -0.0876 0.0445 -0.0060 -0.5573 12 H :dyy 0.0718 0.0126 0.0079 -0.0876 0.0445 -0.0060 -0.5573 13 H :dzz 0.0535 -0.0401 -0.0000 -0.0424 0.1446 -0.0113 -0.4757 14 H :fxxz -0.0011 -0.0571 0.0002 -0.1638 0.2670 -0.0764 0.0859 15 H :fyyz -0.0011 -0.0571 -0.0002 -0.1638 0.2670 -0.0764 0.0859 16 H :fzzz -0.0005 -0.0605 0.0000 -0.1631 0.2751 -0.0838 0.0983 17 Cl :s -0.0114 0.0059 0.0000 -0.0022 0.0066 0.0311 -0.0022 18 Cl :s -0.1920 0.1019 0.0000 -0.0375 0.1215 0.5963 -0.0425 19 Cl :s -0.2322 0.1258 0.0000 -0.0591 0.4371 2.2710 -0.1466 20 Cl :s 3.8916 -2.3225 -0.0000 0.8141 -2.0149 -11.9730 1.0593 21 Cl :s -1.7735 -0.0079 0.0000 -0.7613 4.4061 12.7427 -1.1046 22 Cl :s -10.3581 8.7674 0.0000 -1.0930 -2.6411 17.4014 -2.0367 23 Cl :pz 0.3786 1.0309 -0.0000 -0.5184 -0.3781 -0.2342 -0.9691 24 Cl :pz 1.4636 4.0066 -0.0000 -1.9103 -0.8830 -0.7524 -3.0331 25 Cl :pz -1.8401 -4.5314 0.0000 2.3050 2.8649 1.3074 5.3837 26 Cl :pz 3.2401 7.3161 0.0000 -3.8055 -6.0714 -2.4709 -9.6690 27 Cl :pz -0.9856 -3.8970 0.0000 1.1650 2.2137 -0.3362 2.2245 28 Cl :dxx 0.1146 -0.0471 -0.0685 0.0706 -0.0315 -0.3213 0.0459 29 Cl :dyy 0.1146 -0.0471 0.0685 0.0706 -0.0315 -0.3213 0.0459 30 Cl :dzz 0.1029 -0.0908 0.0000 -0.0766 -0.1052 -0.2571 -0.0205 31 Cl :dxx 0.5179 -0.3314 -0.0532 0.0928 -0.2551 -1.6121 0.0973 32 Cl :dyy 0.5179 -0.3314 0.0532 0.0928 -0.2551 -1.6121 0.0973 33 Cl :dzz 0.5206 -0.2798 -0.0000 0.1652 -0.3027 -1.6623 0.2423 34 Cl :dxx 1.7729 -1.3283 -0.4865 0.4860 0.1462 -4.0651 0.3966 35 Cl :dyy 1.7729 -1.3283 0.4865 0.4860 0.1462 -4.0651 0.3966 36 Cl :dzz 1.7964 -1.1531 -0.0000 -0.1544 -1.1162 -3.7769 -0.1120 37 Cl :fxxz -0.0131 -0.0214 -0.0001 0.0069 0.0390 0.0083 0.0456 38 Cl :fyyz -0.0131 -0.0214 0.0001 0.0069 0.0390 0.0083 0.0456 39 Cl :fzzz -0.0072 -0.0079 -0.0000 0.0054 0.0186 0.0108 0.0257 40 Cl :fxxz -0.4211 -0.9468 0.0033 0.5007 0.7938 0.3349 1.2512 41 Cl :fyyz -0.4211 -0.9468 -0.0033 0.5007 0.7938 0.3349 1.2512 42 Cl :fzzz -0.4425 -1.0010 0.0000 0.5062 0.8718 0.3236 1.4561 43 Cl :g500 0.0303 -0.0132 0.0084 0.0080 -0.0191 -0.0867 0.0146 44 Cl :g500 0.0606 -0.0263 -0.0000 0.0160 -0.0382 -0.1734 0.0292 45 Cl :g500 0.0591 -0.0415 0.0071 0.0148 -0.0178 -0.1643 0.0111 46 Cl :g500 0.0303 -0.0132 -0.0084 0.0080 -0.0191 -0.0867 0.0146 47 Cl :g500 0.0591 -0.0415 -0.0071 0.0148 -0.0178 -0.1643 0.0111 48 Cl :g500 0.0295 -0.0254 0.0000 -0.0024 -0.0045 -0.0777 -0.0099 Orbital 15 1 H :s 0.6804 2 H :s 0.7026 3 H :s -3.4789 4 H :s 0.6716 5 H :pz -0.5823 6 H :pz 2.2395 7 H :pz -1.5597 10 H :dzz 0.0107 11 H :dxx 0.2036 12 H :dyy 0.2036 13 H :dzz 0.3482 14 H :fxxz -0.2094 15 H :fyyz -0.2094 16 H :fzzz -0.2112 18 Cl :s -0.1179 19 Cl :s -0.4818 20 Cl :s 3.2146 21 Cl :s -3.3307 22 Cl :s -4.4585 23 Cl :pz -3.2937 24 Cl :pz -10.7571 25 Cl :pz 15.5375 26 Cl :pz -25.4508 27 Cl :pz 4.7266 28 Cl :dxx -0.0276 29 Cl :dyy -0.0276 30 Cl :dzz 0.2412 31 Cl :dxx 0.5698 32 Cl :dyy 0.5698 33 Cl :dzz 0.2412 34 Cl :dxx 1.1285 35 Cl :dyy 1.1285 36 Cl :dzz 1.2779 37 Cl :fxxz 0.0711 38 Cl :fyyz 0.0711 39 Cl :fzzz 0.0459 40 Cl :fxxz 3.3582 41 Cl :fyyz 3.3582 42 Cl :fzzz 3.5099 44 Cl :g500 -0.0120 45 Cl :g500 0.0691 47 Cl :g500 0.0691 48 Cl :g500 0.0654 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0039 -0.0791 -0.4621 0.6010 -0.1356 0.4698 2 H :px 0.0001 0.0088 0.2765 1.6650 -2.1944 0.5062 -1.7664 3 H :px 0.0001 -0.0174 -0.1538 -0.9722 1.4100 -0.1281 0.2640 4 H :dxz -0.0000 0.0000 -0.0009 -0.0017 0.0007 -0.0043 0.0192 5 H :dxz 0.0001 -0.0030 0.0070 0.0065 -0.0115 0.0355 -0.1585 6 H :fxxx -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808 7 H :fxyy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808 8 H :fxzz 0.0000 -0.0014 -0.0278 -0.1729 0.2283 -0.0484 0.1743 9 Cl :px 1.0021 0.0066 1.2242 -0.2446 0.1251 3.2664 0.2624 10 Cl :px 0.0029 -0.9554 4.7072 -0.8697 0.4300 10.4763 0.8862 11 Cl :px -0.0055 -0.0273 -5.3151 1.0171 -0.5220 -15.7922 -1.1579 12 Cl :px -0.0042 0.0287 8.4097 -1.5308 0.8137 26.0758 1.7389 13 Cl :px -0.0010 -0.0357 -3.2210 0.7907 -0.6087 -4.8312 -0.3869 14 Cl :dxz -0.0028 0.0018 0.0070 0.1043 0.1239 -0.0062 0.7326 15 Cl :dxz 0.0078 -0.0005 0.0060 0.0225 0.0681 0.0160 -1.3107 16 Cl :dxz -0.0001 0.0065 0.0458 0.5308 0.9107 0.0076 -0.8844 17 Cl :fxxx 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093 18 Cl :fxyy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093 19 Cl :fxzz 0.0007 -0.0004 -0.0155 -0.0031 0.0021 -0.0677 0.0217 20 Cl :fxxx 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677 21 Cl :fxyy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677 22 Cl :fxzz 0.0002 -0.0080 -1.1356 0.2182 -0.1067 -3.5757 -0.5695 23 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425 24 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425 25 Cl :g500 -0.0008 0.0001 -0.0008 -0.0026 -0.0081 -0.0029 0.2465 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.5417 -2.1816 -0.0165 0.3476 2 H :px -0.0000 2.0760 8.3094 0.0462 -1.3351 3 H :px 0.0000 -0.8396 -1.6657 -0.0721 0.8137 4 H :dxz 0.0000 -0.0264 0.0067 0.0087 -0.1318 5 H :dxz -0.0000 0.2057 -0.0735 -0.0965 1.1879 6 H :fxxx -0.0007 -0.2003 -0.8300 -0.0074 0.1312 7 H :fxyy 0.0021 -0.2003 -0.8300 -0.0074 0.1312 8 H :fxzz 0.0000 -0.2189 -0.8266 -0.0040 0.1179 9 Cl :px 0.0000 -0.2453 -0.3024 1.0283 -0.3438 10 Cl :px 0.0000 -0.8505 -0.9766 4.7387 -1.0233 11 Cl :px -0.0000 1.2096 1.3694 -11.5018 0.7363 12 Cl :px -0.0000 -2.0934 -2.0925 30.9267 0.4524 13 Cl :px -0.0000 0.5682 0.6264 -2.7540 0.1462 14 Cl :dxz 0.0000 0.5858 0.0821 0.0150 -0.0702 15 Cl :dxz -0.0000 -0.9948 -0.1003 -0.0507 0.2620 16 Cl :dxz 0.0000 -0.7848 -0.1741 -0.0775 0.6831 17 Cl :fxxx 0.0216 0.0156 -0.0005 -0.1835 -0.0194 18 Cl :fxyy -0.0648 0.0156 -0.0005 -0.1835 -0.0194 19 Cl :fxzz 0.0000 -0.0309 0.0227 -0.1835 0.0068 20 Cl :fxxx -0.2167 0.1669 0.3399 -4.2286 0.0559 21 Cl :fxyy 0.6501 0.1669 0.3399 -4.2286 0.0559 22 Cl :fxzz -0.0000 0.7698 0.0871 -4.1567 -0.5053 23 Cl :g500 0.0005 0.1847 0.0266 0.0066 -0.0222 24 Cl :g500 -0.0014 0.1847 0.0266 0.0066 -0.0222 25 Cl :g500 0.0000 0.1854 0.0041 0.0127 -0.0969 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0039 -0.0791 -0.4621 0.6010 -0.1356 0.4698 2 H :py 0.0001 0.0088 0.2765 1.6650 -2.1944 0.5062 -1.7664 3 H :py 0.0001 -0.0174 -0.1538 -0.9722 1.4100 -0.1281 0.2640 4 H :dyz -0.0000 0.0000 -0.0009 -0.0017 0.0007 -0.0043 0.0192 5 H :dyz 0.0001 -0.0030 0.0070 0.0065 -0.0115 0.0355 -0.1585 6 H :fxxy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808 7 H :fyyy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808 8 H :fyzz 0.0000 -0.0014 -0.0278 -0.1729 0.2283 -0.0484 0.1743 9 Cl :py 1.0021 0.0066 1.2242 -0.2446 0.1251 3.2664 0.2624 10 Cl :py 0.0029 -0.9554 4.7072 -0.8697 0.4300 10.4763 0.8862 11 Cl :py -0.0055 -0.0273 -5.3151 1.0171 -0.5220 -15.7922 -1.1579 12 Cl :py -0.0042 0.0287 8.4097 -1.5308 0.8137 26.0758 1.7389 13 Cl :py -0.0010 -0.0357 -3.2210 0.7907 -0.6087 -4.8312 -0.3869 14 Cl :dyz -0.0028 0.0018 0.0070 0.1043 0.1239 -0.0062 0.7326 15 Cl :dyz 0.0078 -0.0005 0.0060 0.0225 0.0681 0.0160 -1.3107 16 Cl :dyz -0.0001 0.0065 0.0458 0.5308 0.9107 0.0076 -0.8844 17 Cl :fxxy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093 18 Cl :fyyy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093 19 Cl :fyzz 0.0007 -0.0004 -0.0155 -0.0031 0.0021 -0.0677 0.0217 20 Cl :fxxy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677 21 Cl :fyyy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677 22 Cl :fyzz 0.0002 -0.0080 -1.1356 0.2182 -0.1067 -3.5757 -0.5695 23 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425 24 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425 25 Cl :g500 -0.0008 0.0001 -0.0008 -0.0026 -0.0081 -0.0029 0.2465 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.5417 -2.1816 -0.0165 0.3476 2 H :py -0.0000 2.0760 8.3094 0.0462 -1.3351 3 H :py 0.0000 -0.8396 -1.6657 -0.0721 0.8137 4 H :dyz 0.0000 -0.0264 0.0067 0.0087 -0.1318 5 H :dyz -0.0000 0.2057 -0.0735 -0.0965 1.1879 6 H :fxxy 0.0021 -0.2003 -0.8300 -0.0074 0.1312 7 H :fyyy -0.0007 -0.2003 -0.8300 -0.0074 0.1312 8 H :fyzz 0.0000 -0.2189 -0.8266 -0.0040 0.1179 9 Cl :py 0.0000 -0.2453 -0.3024 1.0283 -0.3438 10 Cl :py 0.0000 -0.8505 -0.9766 4.7387 -1.0233 11 Cl :py -0.0000 1.2096 1.3694 -11.5018 0.7363 12 Cl :py -0.0000 -2.0934 -2.0925 30.9267 0.4524 13 Cl :py -0.0000 0.5682 0.6264 -2.7540 0.1462 14 Cl :dyz 0.0000 0.5858 0.0821 0.0150 -0.0702 15 Cl :dyz -0.0000 -0.9948 -0.1003 -0.0507 0.2620 16 Cl :dyz 0.0000 -0.7848 -0.1741 -0.0775 0.6831 17 Cl :fxxy -0.0648 0.0156 -0.0005 -0.1835 -0.0194 18 Cl :fyyy 0.0216 0.0156 -0.0005 -0.1835 -0.0194 19 Cl :fyzz 0.0000 -0.0309 0.0227 -0.1835 0.0068 20 Cl :fxxy 0.6501 0.1669 0.3399 -4.2286 0.0559 21 Cl :fyyy -0.2167 0.1669 0.3399 -4.2286 0.0559 22 Cl :fyzz -0.0000 0.7698 0.0871 -4.1567 -0.5053 23 Cl :g500 -0.0014 0.1847 0.0266 0.0066 -0.0222 24 Cl :g500 0.0005 0.1847 0.0266 0.0066 -0.0222 25 Cl :g500 0.0000 0.1854 0.0041 0.0127 -0.0969 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0026 -0.0161 0.0351 -0.1380 -0.0020 -0.0000 0.0003 2 H :dxy 0.0158 0.1056 -0.2326 1.0532 -0.1174 0.0000 0.0430 3 H :fxyz -0.0003 -0.0015 -0.0077 -0.0092 0.0920 0.0000 -0.0052 4 Cl :dxy 0.1370 -0.9023 -0.1954 0.0888 -0.0640 0.0000 -0.3775 5 Cl :dxy 0.1063 1.5710 0.3533 -0.1584 -0.3428 -0.0000 -2.4469 6 Cl :dxy 0.9729 0.9831 0.2481 -0.1960 -0.0750 0.0000 -0.6151 7 Cl :fxyz 0.0002 0.0222 -0.0997 -0.0061 -0.0608 0.0000 0.0501 8 Cl :fxyz -0.0065 -0.1853 0.9840 0.3645 0.0233 -0.0000 -0.0199 9 Cl :g500 -0.0168 -0.2916 -0.0643 0.0238 -0.0477 -0.2887 0.4406 10 Cl :g500 -0.0168 -0.2916 -0.0643 0.0238 -0.0477 0.2887 0.4406 11 Cl :g500 -0.0142 -0.2919 -0.0714 0.0657 0.7004 0.0000 0.3310 Orbital 8 9 10 1 H :dxy -0.0025 0.0217 -1.2295 2 H :dxy -0.0953 0.0340 0.6216 3 H :fxyz 0.0520 0.9998 0.0282 4 Cl :dxy 0.0179 0.0228 0.0125 5 Cl :dxy 0.0662 -0.0539 -0.0583 6 Cl :dxy 0.0310 -0.0491 -0.0578 7 Cl :fxyz 1.2613 -0.1155 -0.0485 8 Cl :fxyz -0.7049 0.1528 0.0844 9 Cl :g500 -0.0183 0.0236 0.0157 10 Cl :g500 -0.0183 0.0236 0.0157 11 Cl :g500 0.0168 -0.0893 -0.0230 Total CPU time used in SIRIUS : 1.48 seconds Total wall time used in SIRIUS : 0.39 seconds Date and time (Linux) : Thu Jan 23 07:27:57 2020 Host name : nazare034.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 -104.8609 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 74 of symmetry 3 and with orbital energy -8.0454 Freezing HF-orbital 49 of symmetry 2 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 : -460.2612933201737064 Iter. 1: Coupled cluster CC2 energy : -460.2612549933134005 Iter. 2: Coupled cluster CC2 energy : -460.2625166674927186 Iter. 3: Coupled cluster CC2 energy : -460.2627280874032181 Iter. 4: Coupled cluster CC2 energy : -460.2627249072871223 Iter. 5: Coupled cluster CC2 energy : -460.2627235107021306 Iter. 6: Coupled cluster CC2 energy : -460.2627242751656809 Iter. 7: Coupled cluster CC2 energy : -460.2627243881520940 Iter. 8: Coupled cluster CC2 energy : -460.2627243795124059 CC2 energy converged to within 0.10D-07 is -460.262724379512 Final 2-norm of the CC vector function: 1.58567911D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0290905370 Total MP2 energy: -460.2612933202 Total CC2 energy: -460.2627243795 +--------------------------------------------+ ! 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. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3231783321 8.7941297642 2 0.4927344645 13.4079868262 3 0.5139512299 13.9853243832 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.939546047371266 @@ 1 2 -459.769989915040185 @@ 1 3 -459.748773149567455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7332 % Double Excitation Contribution : 3.2668 % ||T1||/||T2|| : 5.4416 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 | | 0.948065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.070251 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.051471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196706 Printed all double excitations greater than 0.036149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4577 % Double Excitation Contribution : 3.5423 % ||T1||/||T2|| : 5.2183 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 | | 0.672760 | | 3 3 | 1 1 | 110 | | -0.672752 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.060223 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.060216 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047014 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.196426 Printed all double excitations greater than 0.037642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1887 % Double Excitation Contribution : 3.8113 % ||T1||/||T2|| : 5.0237 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 | | 0.778445 | | 1 1 | 3 2 | 46 | | 0.315230 | | 2 2 | 1 1 | 87 | | -0.293171 | | 3 3 | 1 1 | 110 | | -0.293161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.045747 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.055027 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.044921 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.044927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.196152 Printed all double excitations greater than 0.039045 -------------------------- 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. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1520816697 4.1383527448 2 0.4604053932 12.5282680472 3 0.4793336238 13.0433314011 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.110642709839851 @@ 1 2 -459.802318986295916 @@ 1 3 -459.783390755744676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5262 % Double Excitation Contribution (+/-): 0.1243 % / 0.3495 % ||T1||/||T2|| : 14.4929 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 | | 0.952824 | | 1 1 | 2 2 | 45 | | 0.234512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.013767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9613 % Double Excitation Contribution (+/-): 0.3985 % / 0.6401 % ||T1||/||T2|| : 9.7611 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 | | 0.664166 | | 3 3 | 1 1 | 110 | | 0.664173 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.021876 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.029491 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.021877 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.029491 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.029168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7893 % Double Excitation Contribution (+/-): 0.3621 % / 0.8486 % ||T1||/||T2|| : 9.0331 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 | | 0.669919 | | 3 3 | 1 1 | 110 | | -0.669987 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.023922 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.029422 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.023941 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.029421 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022006 ******************************************************************************* -------------------------- 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 0.1525178679 4.1502223030 2 0.4226609626 11.5011898449 3 0.4595578115 12.5052041763 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.110206511585716 @@ 2 2 -459.840063416874045 @@ 2 3 -459.803166567981521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4955 % Double Excitation Contribution : 5.5045 % ||T1||/||T2|| : 4.1433 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 | | 0.951714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.149548 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.057623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.046923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9639 % Double Excitation Contribution : 5.0361 % ||T1||/||T2|| : 4.3424 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 | | 0.921678 | | 1 2 | 3 1 | 49 | | 0.243914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056520 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.121065 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.079111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194899 Printed all double excitations greater than 0.044882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2724 % Double Excitation Contribution : 4.7276 % ||T1||/||T2|| : 4.4891 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 | | -0.208971 | | 1 2 | 3 1 | 49 | | 0.942988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.073151 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.056556 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.070977 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.084378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043486 ******************************************************************************* -------------------------- 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 0.1354923931 3.6869355662 2 0.4084148498 11.1135333940 3 0.4513401988 12.2815915578 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.127231986411857 @@ 2 2 -459.854309529748150 @@ 2 3 -459.811384180753464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6785 % Double Excitation Contribution (+/-): 0.2233 % / 1.0983 % ||T1||/||T2|| : 8.6412 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 | | 0.967152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.062218 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.027073 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.025669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5556 % Double Excitation Contribution (+/-): 0.4457 % / 0.9987 % ||T1||/||T2|| : 8.2604 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 | | 0.890218 | | 1 2 | 3 1 | 49 | | 0.362119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.026291 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.044720 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.053897 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.026408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2613 % Double Excitation Contribution (+/-): 0.5688 % / 1.1699 % ||T1||/||T2|| : 7.5176 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 | | -0.316505 | | 1 2 | 3 1 | 49 | | 0.917295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.031588 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.027351 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.039987 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.041095 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.035247 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.042454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026372 ******************************************************************************* -------------------------- 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 0.1525178679 4.1502223030 2 0.4226609626 11.5011898449 3 0.4595578115 12.5052041763 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.110206511585716 @@ 3 2 -459.840063416873988 @@ 3 3 -459.803166567981464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4955 % Double Excitation Contribution : 5.5045 % ||T1||/||T2|| : 4.1433 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 | | 0.951714 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.149548 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.057623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.046923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9639 % Double Excitation Contribution : 5.0361 % ||T1||/||T2|| : 4.3424 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 | | 0.921678 | | 1 3 | 3 1 | 60 | | 0.243914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056520 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.121065 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.079111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194899 Printed all double excitations greater than 0.044882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2724 % Double Excitation Contribution : 4.7276 % ||T1||/||T2|| : 4.4891 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 | | -0.208971 | | 1 3 | 3 1 | 60 | | 0.942988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.084378 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.070977 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.056556 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.073151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043486 ******************************************************************************* -------------------------- 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 0.1354923931 3.6869355662 2 0.4084148498 11.1135333940 3 0.4513401988 12.2815915578 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.127231986411857 @@ 3 2 -459.854309529748150 @@ 3 3 -459.811384180753464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6785 % Double Excitation Contribution (+/-): 0.2233 % / 1.0983 % ||T1||/||T2|| : 8.6412 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 | | 0.967152 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.025669 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.062218 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.027073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5556 % Double Excitation Contribution (+/-): 0.4457 % / 0.9987 % ||T1||/||T2|| : 8.2604 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 | | 0.890218 | | 1 3 | 3 1 | 60 | | 0.362119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.026291 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.044720 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.053897 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.026408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2613 % Double Excitation Contribution (+/-): 0.5688 % / 1.1699 % ||T1||/||T2|| : 7.5176 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 | | -0.316505 | | 1 3 | 3 1 | 60 | | 0.917295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.035247 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.042454 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.039987 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.041095 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.027351 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.031588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026372 ******************************************************************************* -------------------------- 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 0.4927346415 13.4079916443 2 0.4948180262 13.4646834248 3 0.5493141165 14.9475974754 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.769989737980495 @@ 4 2 -459.767906353317699 @@ 4 3 -459.713410263035485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9652 % Double Excitation Contribution : 4.0348 % ||T1||/||T2|| : 4.8769 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 | | 0.671057 | | 3 2 | 1 1 | 23 | | 0.671018 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.043522 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.060056 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050271 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.043523 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.060061 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195924 Printed all double excitations greater than 0.040174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0865 % Double Excitation Contribution : 3.9135 % ||T1||/||T2|| : 4.9550 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 | | -0.664337 | | 3 2 | 1 1 | 23 | | 0.664362 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.041096 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.060093 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.041096 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.041093 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.060091 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.041093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.196047 Printed all double excitations greater than 0.039565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4413 % Double Excitation Contribution : 3.5587 % ||T1||/||T2|| : 5.2058 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 | | 0.655376 | | 3 2 | 2 1 | 24 | | -0.655563 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.051486 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.051465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037729 ******************************************************************************* -------------------------- 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 0.4793340759 13.0433437033 2 0.4963875053 13.5073911240 3 0.5288288073 14.3901638567 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.783390303648787 @@ 4 2 -459.766336874204342 @@ 4 3 -459.733895572214067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7894 % Double Excitation Contribution (+/-): 0.3621 % / 0.8485 % ||T1||/||T2|| : 9.0334 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 | | 0.669958 | | 3 2 | 1 1 | 23 | | 0.669959 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.023931 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.029421 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.023931 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6316 % Double Excitation Contribution (+/-): 0.3874 % / 0.9810 % ||T1||/||T2|| : 8.4899 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 | | 0.675929 | | 3 2 | 1 1 | 23 | | -0.675928 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | 0.024810 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.030545 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024365 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.024810 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.030545 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9695 % Double Excitation Contribution (+/-): 0.3005 % / 0.7300 % ||T1||/||T2|| : 9.8001 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 | | 0.653307 | | 3 2 | 2 1 | 24 | | 0.653338 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.023716 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.023717 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.023714 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.023716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020303 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 : -460.2627243795124059 Iter. 1: Coupled cluster CCSD energy : -460.2756900760657572 Iter. 2: Coupled cluster CCSD energy : -460.2828136449163594 Iter. 3: Coupled cluster CCSD energy : -460.2827373700009730 Iter. 4: Coupled cluster CCSD energy : -460.2827961559530650 Iter. 5: Coupled cluster CCSD energy : -460.2828092513631191 Iter. 6: Coupled cluster CCSD energy : -460.2828097157008074 Iter. 7: Coupled cluster CCSD energy : -460.2828104962898124 Iter. 8: Coupled cluster CCSD energy : -460.2828111536387041 Iter. 9: Coupled cluster CCSD energy : -460.2828109231868439 Iter. 10: Coupled cluster CCSD energy : -460.2828108503911722 Iter. 11: Coupled cluster CCSD energy : -460.2828108519835268 CCSD energy converged to within 0.10D-07 is -460.282810851984 Final 2-norm of the CC vector function: 1.10696240D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0290905370 Total RSTAR energy: -460.2627243795 Total CCSD energy: -460.2828108520 +--------------------------------------------+ ! 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 0.3206452727 8.7252017108 2 0.4907310751 13.3534718285 3 0.5084481877 13.8355789858 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.962165579274540 @@ 1 2 -459.792079776878040 @@ 1 3 -459.774362664302430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3622 % Double Excitation Contribution : 6.6378 % ||T1||/||T2|| : 3.7504 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 | | 0.925354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.151094 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.071769 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.061504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.193248 Printed all double excitations greater than 0.051528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1969 % Double Excitation Contribution : 4.8031 % ||T1||/||T2|| : 4.4520 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 | | 0.669817 | | 3 3 | 1 1 | 110 | | -0.669817 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.066171 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.066171 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.049987 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.049987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195138 Printed all double excitations greater than 0.043832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7933 % Double Excitation Contribution : 11.2067 % ||T1||/||T2|| : 2.8148 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 | | 0.795959 | | 1 1 | 3 2 | 46 | | 0.284289 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.178270 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.140167 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.102509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8811 Printed all single excitations greater than 0.188460 Printed all double excitations greater than 0.066953 -------------------------- 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 0.1527253238 4.1558674635 2 0.4592559713 12.4969906858 3 0.4779966076 13.0069493399 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.130085528221855 @@ 1 2 -459.823554880683560 @@ 1 3 -459.804814244404270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3589 % Double Excitation Contribution (+/-): 0.1337 % / 0.5074 % ||T1||/||T2|| : 12.4489 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 | | 0.951600 | | 1 1 | 2 2 | 45 | | 0.236029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.016093 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.016206 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.016226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7719 % Double Excitation Contribution (+/-): 0.3529 % / 0.8751 % ||T1||/||T2|| : 8.9682 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 | | 0.662081 | | 3 3 | 1 1 | 110 | | 0.662081 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.034211 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.034211 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.027894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5944 % Double Excitation Contribution (+/-): 0.2663 % / 1.1393 % ||T1||/||T2|| : 8.3752 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 | | 0.670760 | | 3 3 | 1 1 | 110 | | -0.670760 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.034425 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.034425 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023712 ******************************************************************************* -------------------------- 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 0.1442672665 3.9257120164 2 0.4227449219 11.5034744917 3 0.4623737905 12.5818308617 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.138543585530840 @@ 2 2 -459.860065930119220 @@ 2 3 -459.820437061491077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8227 % Double Excitation Contribution : 11.1773 % ||T1||/||T2|| : 2.8190 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 | | 0.919563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.247254 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.084915 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.068299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.188492 Printed all double excitations greater than 0.066865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2736 % Double Excitation Contribution : 6.7264 % ||T1||/||T2|| : 3.7238 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 | | 0.877826 | | 1 2 | 3 1 | 49 | | 0.335383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.068557 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.054105 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.127918 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.073989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.193156 Printed all double excitations greater than 0.051871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3837 % Double Excitation Contribution : 5.6163 % ||T1||/||T2|| : 4.0994 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 | | -0.283495 | | 1 2 | 3 1 | 49 | | 0.910024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.071177 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.050129 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.085710 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.082210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194303 Printed all double excitations greater than 0.047397 ******************************************************************************* -------------------------- 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 0.1307571249 3.5580823645 2 0.4070038158 11.0751372057 3 0.4551350194 12.3848538806 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.152053727059865 @@ 2 2 -459.875807036216827 @@ 2 3 -459.827675832573675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4582 % Double Excitation Contribution (+/-): 0.1526 % / 2.3892 % ||T1||/||T2|| : 6.1921 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 | | 0.958618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.110919 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.042805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9839 % Double Excitation Contribution (+/-): 0.3509 % / 1.6652 % ||T1||/||T2|| : 6.9715 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 | | 0.852563 | | 1 2 | 3 1 | 49 | | 0.429370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.053965 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.035597 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.064543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2526 % Double Excitation Contribution (+/-): 0.3773 % / 1.3701 % ||T1||/||T2|| : 7.4985 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 | | -0.366324 | | 1 2 | 3 1 | 49 | | 0.885628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.030905 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.032465 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.048828 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.041506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026438 ******************************************************************************* -------------------------- 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 0.1442672665 3.9257120164 2 0.4227449219 11.5034744917 3 0.4623737905 12.5818308617 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.138543585530954 @@ 3 2 -459.860065930119276 @@ 3 3 -459.820437061491134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8227 % Double Excitation Contribution : 11.1773 % ||T1||/||T2|| : 2.8190 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 | | 0.919563 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.247254 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.084915 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.068299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.188492 Printed all double excitations greater than 0.066865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2736 % Double Excitation Contribution : 6.7264 % ||T1||/||T2|| : 3.7238 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 | | 0.877826 | | 1 3 | 3 1 | 60 | | 0.335383 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.068557 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.054105 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.127918 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.073989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.193156 Printed all double excitations greater than 0.051871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3837 % Double Excitation Contribution : 5.6163 % ||T1||/||T2|| : 4.0994 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 | | -0.283495 | | 1 3 | 3 1 | 60 | | 0.910024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.082210 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.085710 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.050129 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.071177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194303 Printed all double excitations greater than 0.047397 ******************************************************************************* -------------------------- 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 0.1307571249 3.5580823645 2 0.4070038158 11.0751372057 3 0.4551350194 12.3848538806 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.152053727059922 @@ 3 2 -459.875807036216941 @@ 3 3 -459.827675832573732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4582 % Double Excitation Contribution (+/-): 0.1526 % / 2.3892 % ||T1||/||T2|| : 6.1921 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 | | 0.958618 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.110919 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.042805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9839 % Double Excitation Contribution (+/-): 0.3509 % / 1.6652 % ||T1||/||T2|| : 6.9715 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 | | 0.852563 | | 1 3 | 3 1 | 60 | | 0.429370 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.053965 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.035597 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.064543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2526 % Double Excitation Contribution (+/-): 0.3773 % / 1.3701 % ||T1||/||T2|| : 7.4985 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 | | -0.366324 | | 1 3 | 3 1 | 60 | | 0.885628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.041506 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.032465 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.048828 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.030905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026438 ******************************************************************************* -------------------------- 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 0.4907310402 13.3534708786 2 0.4926290398 13.4051180746 3 0.5457246105 14.8499220479 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.792079811783424 @@ 4 2 -459.790181812196636 @@ 4 3 -459.737086241530392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6513 % Double Excitation Contribution : 5.3487 % ||T1||/||T2|| : 4.2067 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 | | 0.667894 | | 3 2 | 1 1 | 23 | | 0.667895 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.065980 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.055234 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.065980 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.055234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.194578 Printed all double excitations greater than 0.046255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8191 % Double Excitation Contribution : 5.1809 % ||T1||/||T2|| : 4.2781 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 | | -0.661407 | | 3 2 | 1 1 | 23 | | 0.661408 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.066211 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.066211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.194750 Printed all double excitations greater than 0.045523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0632 % Double Excitation Contribution : 4.9368 % ||T1||/||T2|| : 4.3882 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 | | 0.648630 | | 3 2 | 2 1 | 24 | | -0.648684 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.047066 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.047062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9198 Printed all single excitations greater than 0.195001 Printed all double excitations greater than 0.044438 ******************************************************************************* -------------------------- 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 0.4779988304 13.0070098261 2 0.4940868464 13.4447870108 3 0.5260117972 14.3135091123 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.804812021578698 @@ 4 2 -459.788724005572988 @@ 4 3 -459.756799054794442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5946 % Double Excitation Contribution (+/-): 0.2663 % / 1.1392 % ||T1||/||T2|| : 8.3757 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 | | 0.670772 | | 3 2 | 1 1 | 23 | | 0.670771 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.034426 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.034426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4055 % Double Excitation Contribution (+/-): 0.2729 % / 1.3216 % ||T1||/||T2|| : 7.8559 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 | | 0.677965 | | 3 2 | 1 1 | 23 | | -0.677965 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.034436 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.026726 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.034436 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.026726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6572 % Double Excitation Contribution (+/-): 0.2088 % / 1.1339 % ||T1||/||T2|| : 8.5717 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 | | 0.650966 | | 3 2 | 2 1 | 24 | | 0.650966 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005141 | | 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | -0.005983 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004924 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005141 | | 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | 0.005983 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004924 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | -0.004806 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005574 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009966 | | 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | -0.007524 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.019140 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.004822 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.015948 | | 1 2 3 1 | 1 2 1 1 | 58 2 | (-) 158 | 0.006800 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.006087 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016680 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008166 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.005861 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007531 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.006087 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016680 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.005861 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008166 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007531 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | 0.004806 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005574 | | 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | 0.007524 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.019141 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.015948 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.004822 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009966 | | 3 1 1 2 | 2 23 1 1 | 2 69 | (-) 6802 | 0.006800 | | 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | 0.004776 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.020193 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.005937 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.005561 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.020193 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.006377 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.005937 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.005561 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.005488 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.005488 | | 4 1 2 2 | 1 23 1 1 | 47 69 | (-) 6847 | 0.006614 | | 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | -0.005126 | | 1 1 3 2 | 1 12 1 1 | 58 58 | (-) 5758 | 0.006614 | | 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | -0.004776 | | 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | -0.005126 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005914 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.017901 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.023005 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.005366 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.008697 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.011442 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006854 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004746 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.014322 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | -0.005499 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005767 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.007417 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006113 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008906 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.006253 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.005023 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.007746 | | 3 1 2 1 | 23 4 1 2 | 45 47 | (-) 13173 | 0.004831 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006990 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.006370 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006341 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010967 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.005853 | | 2 1 3 1 | 11 2 1 2 | 56 45 | (-) 13048 | 0.005726 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017710 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008355 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005562 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.005702 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | -0.005499 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.007418 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.006253 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.005023 | | 4 2 1 2 | 10 6 2 1 | 21 92 | (-) 16209 | -0.004831 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005914 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.006370 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006341 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010967 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.005853 | | 3 2 2 2 | 10 4 1 1 | 32 90 | (-) 16084 | -0.005726 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005767 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.011442 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006854 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.007746 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.005702 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006990 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.017901 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.023005 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.005366 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.008697 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006113 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008906 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017710 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008355 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005562 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004746 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.014322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.004635 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 : -460.2828108519835268 Iter. 1: Coupled cluster CC3 energy : -460.2938504660675108 Iter. 2: Coupled cluster CC3 energy : -460.2943494074163482 Iter. 3: Coupled cluster CC3 energy : -460.2947264638893330 Iter. 4: Coupled cluster CC3 energy : -460.2947638163416855 Iter. 5: Coupled cluster CC3 energy : -460.2947581733576499 Iter. 6: Coupled cluster CC3 energy : -460.2947590710227246 Iter. 7: Coupled cluster CC3 energy : -460.2947594746752884 Iter. 8: Coupled cluster CC3 energy : -460.2947591789046555 Iter. 9: Coupled cluster CC3 energy : -460.2947591182161204 Iter. 10: Coupled cluster CC3 energy : -460.2947590909279825 Iter. 11: Coupled cluster CC3 energy : -460.2947590859245111 CC3 energy converged to within 0.10D-07 is -460.294759085925 Final 2-norm of the CC vector function: 3.65372890D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0290905370 Total RSTAR energy: -460.2828108520 Total CC3 energy: -460.2947590859 +--------------------------------------------+ ! 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= 0.508448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3141861695 8.5494405721 2 0.4874919240 13.2653300424 3 0.4884162083 13.2904810993 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.980572916411347 @@ 1 2 -459.807267161956020 @@ 1 3 -459.806342877591021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7734 % Double Excitation Contribution : 8.2266 % ||T1||/||T2|| : 3.3400 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 | | 0.921259 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.179936 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.085068 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.060018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.191597 Printed all double excitations greater than 0.057364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.9586 % Double Excitation Contribution : 51.0414 % ||T1||/||T2|| : 0.9794 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 | | -0.365420 | | 1 1 | 1 2 | 44 | | -0.206667 | | 1 1 | 2 2 | 45 | | 0.478527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.417552 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.224840 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.264057 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.264057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8773 Printed all single excitations greater than 0.139941 Printed all double excitations greater than 0.142887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0933 % Double Excitation Contribution : 6.9067 % ||T1||/||T2|| : 3.6713 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 | | 0.662626 | | 3 3 | 1 1 | 110 | | -0.662626 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.084894 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.084894 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057065 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.057065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.192970 Printed all double excitations greater than 0.052561 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= 0.488416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314284 8.552090 2 0.487964 13.278184 3 0.488449 13.291372 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.806310142856148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7853 % Double Excitation Contribution : 8.2147 % ||T1||/||T2|| : 3.3427 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 | | 0.921290 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.179751 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.084983 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.060042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.191609 Printed all double excitations greater than 0.057322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.4633 % Double Excitation Contribution : 50.5367 % ||T1||/||T2|| : 0.9893 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 | | -0.364312 | | 1 1 | 1 2 | 44 | | -0.206521 | | 1 1 | 2 2 | 45 | | 0.483937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.416377 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.225190 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.261054 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.261054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8775 Printed all single excitations greater than 0.140660 Printed all double excitations greater than 0.142178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1947 % Double Excitation Contribution : 6.8053 % ||T1||/||T2|| : 3.7006 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 | | 0.662889 | | 3 3 | 1 1 | 110 | | -0.662889 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.084776 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.084776 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.056961 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.056961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.193075 Printed all double excitations greater than 0.052174 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= 0.487964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314285 8.552140 2 0.487972 13.278400 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.806786849876346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7854 % Double Excitation Contribution : 8.2146 % ||T1||/||T2|| : 3.3427 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 | | 0.921291 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.179749 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.084982 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.060043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.191609 Printed all double excitations greater than 0.057322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.4642 % Double Excitation Contribution : 50.5358 % ||T1||/||T2|| : 0.9893 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 | | -0.364323 | | 1 1 | 1 2 | 44 | | -0.206518 | | 1 1 | 2 2 | 45 | | 0.483933 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.416390 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.225190 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.261040 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.261040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8775 Printed all single excitations greater than 0.140662 Printed all double excitations greater than 0.142177 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315074 8.573589 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315071 8.573514 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 -459.979688227237148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8970 % Double Excitation Contribution : 8.1030 % ||T1||/||T2|| : 3.3676 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 | | 0.921508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.177827 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.084124 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.060281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.191726 Printed all double excitations greater than 0.056932 -------------------------- 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= 0.477997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1548851122 4.2146382978 2 0.4583488353 12.4723062599 3 0.4764596701 12.9651271434 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.139873973675549 @@ 1 2 -459.836410250610243 @@ 1 3 -459.818299415831746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2617 % Double Excitation Contribution (+/-): 0.1567 % / 0.5816 % ||T1||/||T2|| : 11.5948 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 | | 0.951661 | | 1 1 | 2 2 | 45 | | 0.234984 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018241 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017888 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3421 % Double Excitation Contribution (+/-): 0.4926 % / 1.1654 % ||T1||/||T2|| : 7.7017 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 | | 0.660065 | | 3 3 | 1 1 | 110 | | 0.660065 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.043224 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.043224 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.033048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0908 % Double Excitation Contribution (+/-): 0.3732 % / 1.5359 % ||T1||/||T2|| : 7.1679 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 | | 0.668700 | | 3 3 | 1 1 | 110 | | -0.668700 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.044281 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.044281 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.041895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027635 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= 0.476460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154885 4.214637 2 0.458345 12.472206 3 0.476456 12.965019 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.818303394804673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2617 % Double Excitation Contribution (+/-): 0.1567 % / 0.5816 % ||T1||/||T2|| : 11.5948 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 | | 0.951661 | | 1 1 | 2 2 | 45 | | 0.234984 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018241 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017888 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3421 % Double Excitation Contribution (+/-): 0.4926 % / 1.1654 % ||T1||/||T2|| : 7.7017 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 | | 0.660065 | | 3 3 | 1 1 | 110 | | 0.660065 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.043224 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.043224 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.033048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0908 % Double Excitation Contribution (+/-): 0.3732 % / 1.5359 % ||T1||/||T2|| : 7.1679 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 | | 0.668700 | | 3 3 | 1 1 | 110 | | -0.668700 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.044281 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.044281 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.041895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027635 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= 0.458345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154885 4.214624 2 0.458350 12.472329 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.836409426559612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2617 % Double Excitation Contribution (+/-): 0.1567 % / 0.5816 % ||T1||/||T2|| : 11.5947 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 | | 0.951660 | | 1 1 | 2 2 | 45 | | 0.234984 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018241 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017888 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3460 % Double Excitation Contribution (+/-): 0.4910 % / 1.1630 % ||T1||/||T2|| : 7.7110 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 | | 0.660069 | | 3 3 | 1 1 | 110 | | 0.660069 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.043152 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.043152 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.032996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025722 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155102 4.220534 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155102 4.220534 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 -460.139657313777548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2731 % Double Excitation Contribution (+/-): 0.1537 % / 0.5732 % ||T1||/||T2|| : 11.6863 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 | | 0.951663 | | 1 1 | 2 2 | 45 | | 0.235117 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.017933 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017689 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017052 ******************************************************************************* -------------------------- 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= 0.462374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1352694096 3.6808678772 2 0.4187383977 11.3944514221 3 0.4588492852 12.4859241936 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.159489676297937 @@ 2 2 -459.876020688266749 @@ 2 3 -459.835909800742115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2034 % Double Excitation Contribution : 14.7966 % ||T1||/||T2|| : 2.3996 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 | | 0.899328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.297152 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.095992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.184611 Printed all double excitations greater than 0.076933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3269 % Double Excitation Contribution : 9.6731 % ||T1||/||T2|| : 3.0558 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 | | 0.869660 | | 1 2 | 3 1 | 49 | | 0.301335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.100576 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.171456 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.088092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.190081 Printed all double excitations greater than 0.062203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3492 % Double Excitation Contribution : 7.6508 % ||T1||/||T2|| : 3.4743 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 | | -0.246260 | | 1 2 | 3 1 | 49 | | 0.913302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.084277 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.062084 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.109420 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.109340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055320 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= 0.458849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135287 3.681348 2 0.418739 11.394462 3 0.458854 12.486049 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.835905206462371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2039 % Double Excitation Contribution : 14.7961 % ||T1||/||T2|| : 2.3997 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 | | 0.899337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.297144 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.095989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.184612 Printed all double excitations greater than 0.076931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3281 % Double Excitation Contribution : 9.6719 % ||T1||/||T2|| : 3.0560 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 | | 0.869656 | | 1 2 | 3 1 | 49 | | 0.301394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.100603 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.171418 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.088081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.190082 Printed all double excitations greater than 0.062199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3537 % Double Excitation Contribution : 7.6463 % ||T1||/||T2|| : 3.4754 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 | | -0.246289 | | 1 2 | 3 1 | 49 | | 0.913320 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.084248 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.062059 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.109368 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.109292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192202 Printed all double excitations greater than 0.055304 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= 0.418739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135498 3.687098 2 0.418805 11.396251 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.875954543105365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2880 % Double Excitation Contribution : 14.7120 % ||T1||/||T2|| : 2.4077 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 | | 0.899819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.296026 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.095792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.184703 Printed all double excitations greater than 0.076712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4078 % Double Excitation Contribution : 9.5922 % ||T1||/||T2|| : 3.0700 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 | | 0.870060 | | 1 2 | 3 1 | 49 | | 0.301795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.099861 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.170256 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.087691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.190166 Printed all double excitations greater than 0.061943 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136837 3.723517 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136831 3.723374 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.157927593651607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7481 % Double Excitation Contribution : 14.2519 % ||T1||/||T2|| : 2.4529 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 | | 0.902462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.289870 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.094688 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.075894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.185201 Printed all double excitations greater than 0.075503 ******************************************************************************* -------------------------- 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= 0.455135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1242979466 3.3823191819 2 0.4029285701 10.9642441312 3 0.4519636244 12.2985558332 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.170461139307974 @@ 2 2 -459.891830515785784 @@ 2 3 -459.842795461496166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5805 % Double Excitation Contribution (+/-): 0.1885 % / 3.2311 % ||T1||/||T2|| : 5.3145 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 | | 0.953254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.135647 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.048883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0657 % Double Excitation Contribution (+/-): 0.6216 % / 3.3127 % ||T1||/||T2|| : 4.9414 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 | | 0.846739 | | 1 2 | 3 1 | 49 | | 0.408108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.108952 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.055772 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.090654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4321 % Double Excitation Contribution (+/-): 0.6165 % / 1.9513 % ||T1||/||T2|| : 6.1598 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 | | -0.353562 | | 1 2 | 3 1 | 49 | | 0.890808 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.036880 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.046262 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.062452 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.032618 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.054289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197415 Printed all double excitations greater than 0.032049 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= 0.451964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124299 3.382340 2 0.402920 10.964008 3 0.451949 12.298153 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.842810250910532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5805 % Double Excitation Contribution (+/-): 0.1885 % / 3.2310 % ||T1||/||T2|| : 5.3146 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 | | 0.953258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.135644 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.048883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0655 % Double Excitation Contribution (+/-): 0.6216 % / 3.3129 % ||T1||/||T2|| : 4.9413 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 | | 0.846790 | | 1 2 | 3 1 | 49 | | 0.407995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.108952 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.055778 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.090663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4324 % Double Excitation Contribution (+/-): 0.6165 % / 1.9512 % ||T1||/||T2|| : 6.1600 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 | | -0.353425 | | 1 2 | 3 1 | 49 | | 0.890873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.036882 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.046252 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.062438 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.032619 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.054287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197416 Printed all double excitations greater than 0.032048 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= 0.402920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124508 3.388022 2 0.403047 10.967458 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= 0.403047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124507 3.388021 2 0.403047 10.967467 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 -459.891712095617265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6070 % Double Excitation Contribution (+/-): 0.1873 % / 3.2057 % ||T1||/||T2|| : 5.3360 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 | | 0.953434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.134929 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.048752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1575 % Double Excitation Contribution (+/-): 0.6092 % / 3.2334 % ||T1||/||T2|| : 5.0024 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 | | 0.847394 | | 1 2 | 3 1 | 49 | | 0.408363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.106616 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.054939 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.089779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.196120 Printed all double excitations greater than 0.039205 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125523 3.415646 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125522 3.415633 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.169236896225129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7232 % Double Excitation Contribution (+/-): 0.1822 % / 3.0946 % ||T1||/||T2|| : 5.4330 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 | | 0.954200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.131779 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.048130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036204 ******************************************************************************* -------------------------- 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= 0.462374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1352694096 3.6808678772 2 0.4187383977 11.3944514221 3 0.4588492852 12.4859241936 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.159489676297937 @@ 3 2 -459.876020688266806 @@ 3 3 -459.835909800742172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2034 % Double Excitation Contribution : 14.7966 % ||T1||/||T2|| : 2.3996 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 | | 0.899328 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.297152 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.095992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.184611 Printed all double excitations greater than 0.076933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3269 % Double Excitation Contribution : 9.6731 % ||T1||/||T2|| : 3.0558 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 | | 0.869660 | | 1 3 | 3 1 | 60 | | 0.301335 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.100576 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.171456 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.088092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.190081 Printed all double excitations greater than 0.062203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3492 % Double Excitation Contribution : 7.6508 % ||T1||/||T2|| : 3.4743 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 | | -0.246260 | | 1 3 | 3 1 | 60 | | 0.913302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.109340 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.109420 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.062084 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.084277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055320 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= 0.458849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135287 3.681348 2 0.418739 11.394462 3 0.458854 12.486049 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.835905206462371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2039 % Double Excitation Contribution : 14.7961 % ||T1||/||T2|| : 2.3997 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 | | 0.899337 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.297144 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.095989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.184612 Printed all double excitations greater than 0.076931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3281 % Double Excitation Contribution : 9.6719 % ||T1||/||T2|| : 3.0560 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 | | 0.869656 | | 1 3 | 3 1 | 60 | | 0.301394 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.100603 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.171418 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.088081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.190082 Printed all double excitations greater than 0.062199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3537 % Double Excitation Contribution : 7.6463 % ||T1||/||T2|| : 3.4754 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 | | -0.246289 | | 1 3 | 3 1 | 60 | | 0.913320 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.109292 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.109368 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.062059 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.084248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192202 Printed all double excitations greater than 0.055304 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= 0.418739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135498 3.687098 2 0.418805 11.396251 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.875954543105422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2880 % Double Excitation Contribution : 14.7120 % ||T1||/||T2|| : 2.4077 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 | | 0.899819 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.296026 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.095792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.184703 Printed all double excitations greater than 0.076712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4078 % Double Excitation Contribution : 9.5922 % ||T1||/||T2|| : 3.0700 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 | | 0.870060 | | 1 3 | 3 1 | 60 | | 0.301795 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.099861 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.170256 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.087691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.190166 Printed all double excitations greater than 0.061943 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136837 3.723517 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136831 3.723374 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.157927593651607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7481 % Double Excitation Contribution : 14.2519 % ||T1||/||T2|| : 2.4529 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 | | 0.902462 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.289870 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.094688 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.075894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.185201 Printed all double excitations greater than 0.075503 ******************************************************************************* -------------------------- 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= 0.455135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1242979466 3.3823191819 2 0.4029285701 10.9642441312 3 0.4519636244 12.2985558332 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.170461139307974 @@ 3 2 -459.891830515785841 @@ 3 3 -459.842795461496166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5805 % Double Excitation Contribution (+/-): 0.1885 % / 3.2311 % ||T1||/||T2|| : 5.3145 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 | | 0.953254 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.135647 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.048883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0657 % Double Excitation Contribution (+/-): 0.6216 % / 3.3127 % ||T1||/||T2|| : 4.9414 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 | | 0.846739 | | 1 3 | 3 1 | 60 | | 0.408108 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.108952 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.055772 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.090654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4321 % Double Excitation Contribution (+/-): 0.6165 % / 1.9513 % ||T1||/||T2|| : 6.1598 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 | | -0.353562 | | 1 3 | 3 1 | 60 | | 0.890808 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.032618 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.054289 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.046262 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.062452 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.036880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197415 Printed all double excitations greater than 0.032049 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= 0.451964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124299 3.382340 2 0.402920 10.964008 3 0.451949 12.298153 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.842810250910532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5805 % Double Excitation Contribution (+/-): 0.1885 % / 3.2310 % ||T1||/||T2|| : 5.3146 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 | | 0.953258 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.135644 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.048883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0655 % Double Excitation Contribution (+/-): 0.6216 % / 3.3129 % ||T1||/||T2|| : 4.9413 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 | | 0.846790 | | 1 3 | 3 1 | 60 | | 0.407995 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.108952 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.055778 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.090663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4324 % Double Excitation Contribution (+/-): 0.6165 % / 1.9512 % ||T1||/||T2|| : 6.1600 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 | | -0.353425 | | 1 3 | 3 1 | 60 | | 0.890873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.032619 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.054287 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.046252 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.062438 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.036882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197416 Printed all double excitations greater than 0.032048 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= 0.402920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124508 3.388022 2 0.403047 10.967458 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= 0.403047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124507 3.388021 2 0.403047 10.967467 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 -459.891712095617322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6070 % Double Excitation Contribution (+/-): 0.1873 % / 3.2057 % ||T1||/||T2|| : 5.3360 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 | | 0.953434 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.134929 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.048752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1575 % Double Excitation Contribution (+/-): 0.6092 % / 3.2334 % ||T1||/||T2|| : 5.0024 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 | | 0.847394 | | 1 3 | 3 1 | 60 | | 0.408363 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.106616 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.054939 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.089779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.196120 Printed all double excitations greater than 0.039205 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125523 3.415646 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125522 3.415633 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.169236896225129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7232 % Double Excitation Contribution (+/-): 0.1822 % / 3.0946 % ||T1||/||T2|| : 5.4330 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 | | 0.954200 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.131779 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.048130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036204 ******************************************************************************* -------------------------- 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= 0.545725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4883522295 13.2887401472 2 0.4903772220 13.3438429953 3 0.5005003380 13.6193069944 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.806406856408444 @@ 4 2 -459.804381863938886 @@ 4 3 -459.794258747928552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5294 % Double Excitation Contribution : 8.4706 % ||T1||/||T2|| : 3.2872 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 | | 0.657318 | | 3 2 | 1 1 | 23 | | 0.657318 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.113610 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.084443 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.060928 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.084443 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.060928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.191342 Printed all double excitations greater than 0.058208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0433 % Double Excitation Contribution : 6.9567 % ||T1||/||T2|| : 3.6571 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 | | -0.653527 | | 3 2 | 1 1 | 23 | | 0.653527 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.086326 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.086326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.192918 Printed all double excitations greater than 0.052751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1633 % Double Excitation Contribution : 96.8367 % ||T1||/||T2|| : 0.1807 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 | | 0.058355 | | 2 3 | 2 1 | 47 | | 0.108988 | | 3 2 | 1 1 | 23 | | 0.058356 | | 3 2 | 2 1 | 24 | | 0.108988 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | -0.913457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.035571 Printed all double excitations greater than 0.196811 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= 0.500500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488430 13.290848 2 0.490415 13.344872 3 0.503167 13.691877 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= 0.503167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488429 13.290829 2 0.490416 13.344907 3 0.503014 13.687707 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= 0.503014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488429 13.290831 2 0.490416 13.344905 3 0.503023 13.687946 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.791736298812907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0366 % Double Excitation Contribution : 7.9634 % ||T1||/||T2|| : 3.3996 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 | | 0.658831 | | 3 2 | 1 1 | 23 | | 0.658831 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.092526 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.084332 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.060845 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.084332 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.060845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.191871 Printed all double excitations greater than 0.056439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0922 % Double Excitation Contribution : 6.9078 % ||T1||/||T2|| : 3.6710 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 | | -0.653719 | | 3 2 | 1 1 | 23 | | 0.653719 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.085742 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.085742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.192969 Printed all double excitations greater than 0.052565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0307 % Double Excitation Contribution : 96.9693 % ||T1||/||T2|| : 0.1768 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 | | 0.044957 | | 2 3 | 2 1 | 47 | | 0.112091 | | 3 2 | 1 1 | 23 | | 0.044957 | | 3 2 | 2 1 | 24 | | 0.112091 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | -0.913354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.034818 Printed all double excitations greater than 0.196946 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= 0.490416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488444 13.291240 2 0.490423 13.345099 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.804335693898963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1379 % Double Excitation Contribution : 7.8621 % ||T1||/||T2|| : 3.4233 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 | | 0.659171 | | 3 2 | 1 1 | 23 | | 0.659171 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.087794 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.084314 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.060819 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.084314 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.060819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.191977 Printed all double excitations greater than 0.056079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1007 % Double Excitation Contribution : 6.8993 % ||T1||/||T2|| : 3.6734 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 | | -0.653751 | | 3 2 | 1 1 | 23 | | 0.653751 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.085669 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.085669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.192977 Printed all double excitations greater than 0.052533 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488445 13.291253 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.806314493699517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1379 % Double Excitation Contribution : 7.8621 % ||T1||/||T2|| : 3.4233 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 | | 0.659171 | | 3 2 | 1 1 | 23 | | 0.659171 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.087794 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.084314 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.060819 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.084314 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.060819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.191977 Printed all double excitations greater than 0.056079 ******************************************************************************* -------------------------- 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= 0.526012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4511850277 12.2773691391 2 0.4764323975 12.9643850193 3 0.4923341174 13.3970928291 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.843574058205149 @@ 4 2 -459.818326688391721 @@ 4 3 -459.802424968494620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0796 % Double Excitation Contribution (+/-): 0.2615 % / 97.6589 % ||T1||/||T2|| : 0.1457 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 | | -0.076175 | | 2 3 | 2 1 | 47 | | 0.060382 | | 3 2 | 1 1 | 23 | | 0.076175 | | 3 2 | 2 1 | 24 | | -0.060382 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.919811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.028842 Printed all double excitations greater than 0.197909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0754 % Double Excitation Contribution (+/-): 0.3777 % / 1.5470 % ||T1||/||T2|| : 7.1385 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 | | 0.668586 | | 3 2 | 1 1 | 23 | | 0.668586 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.044536 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.044536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.198066 Printed all double excitations greater than 0.027746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7736 % Double Excitation Contribution (+/-): 0.4021 % / 1.8243 % ||T1||/||T2|| : 6.6269 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 | | 0.673313 | | 3 2 | 1 1 | 23 | | -0.673313 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.045648 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.029957 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.045648 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.029957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029842 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= 0.492334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453254 12.333670 2 0.476449 12.964841 3 0.492369 13.398037 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.802390279271265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2599 % Double Excitation Contribution (+/-): 0.2632 % / 97.4768 % ||T1||/||T2|| : 0.1521 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 | | -0.081207 | | 2 3 | 2 1 | 47 | | 0.061095 | | 3 2 | 1 1 | 23 | | 0.081207 | | 3 2 | 2 1 | 24 | | -0.061095 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.918315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.030066 Printed all double excitations greater than 0.197727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0859 % Double Excitation Contribution (+/-): 0.3747 % / 1.5394 % ||T1||/||T2|| : 7.1585 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 | | 0.668619 | | 3 2 | 1 1 | 23 | | 0.668619 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.044357 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.044357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.198077 Printed all double excitations greater than 0.027670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7836 % Double Excitation Contribution (+/-): 0.3987 % / 1.8177 % ||T1||/||T2|| : 6.6422 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 | | 0.673338 | | 3 2 | 1 1 | 23 | | -0.673338 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.045425 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.029877 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.045425 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.029877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.197771 Printed all double excitations greater than 0.029775 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= 0.476449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454202 12.359454 2 0.476464 12.965241 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.818295226825569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3562 % Double Excitation Contribution (+/-): 0.2640 % / 97.3798 % ||T1||/||T2|| : 0.1553 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 | | -0.083626 | | 2 3 | 2 1 | 47 | | 0.061649 | | 3 2 | 1 1 | 23 | | 0.083627 | | 3 2 | 2 1 | 24 | | -0.061649 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.917558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.030700 Printed all double excitations greater than 0.197630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0915 % Double Excitation Contribution (+/-): 0.3733 % / 1.5352 % ||T1||/||T2|| : 7.1693 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 | | 0.668644 | | 3 2 | 1 1 | 23 | | 0.668644 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.044250 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.044250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027629 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455495 12.394657 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455421 12.392642 Converged root to diff. 0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.839337845297791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4886 % Double Excitation Contribution (+/-): 0.2649 % / 97.2465 % ||T1||/||T2|| : 0.1598 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 | | -0.087093 | | 2 3 | 2 1 | 47 | | 0.062088 | | 3 2 | 1 1 | 23 | | 0.087093 | | 3 2 | 2 1 | 24 | | -0.062088 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.916557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.031550 Printed all double excitations greater than 0.197496 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0290905370 Total MP2 energy: -460.2612933202 Total CC2 energy: -460.2627243795 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3231783 | 8.79413 | 70929.445 | 96.73 | | ^1A1 | 2 | 0.4927345 | 13.40799 | 108142.714 | 96.46 | | ^1A1 | 3 | 0.5139512 | 13.98532 | 112799.256 | 96.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1520817 | 4.13835 | 33378.068 | 99.53 | | ^3A1 | 2 | 0.4604054 | 12.52827 | 101047.303 | 98.96 | | ^3A1 | 3 | 0.4793336 | 13.04333 | 105201.569 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1525179 | 4.15022 | 33473.803 | 94.50 | | ^1B1 | 2 | 0.4226610 | 11.50119 | 92763.358 | 94.96 | | ^1B1 | 3 | 0.4595578 | 12.50520 | 100861.280 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1354924 | 3.68694 | 29737.143 | 98.68 | | ^3B1 | 2 | 0.4084148 | 11.11353 | 89636.698 | 98.56 | | ^3B1 | 3 | 0.4513402 | 12.28159 | 99057.723 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1525179 | 4.15022 | 33473.803 | 94.50 | | ^1B2 | 2 | 0.4226610 | 11.50119 | 92763.358 | 94.96 | | ^1B2 | 3 | 0.4595578 | 12.50520 | 100861.280 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1354924 | 3.68694 | 29737.143 | 98.68 | | ^3B2 | 2 | 0.4084148 | 11.11353 | 89636.698 | 98.56 | | ^3B2 | 3 | 0.4513402 | 12.28159 | 99057.723 | 98.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4927346 | 13.40799 | 108142.753 | 95.97 | | ^1A2 | 2 | 0.4948180 | 13.46468 | 108600.003 | 96.09 | | ^1A2 | 3 | 0.5493141 | 14.94760 | 120560.512 | 96.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4793341 | 13.04334 | 105201.669 | 98.79 | | ^3A2 | 2 | 0.4963875 | 13.50739 | 108944.464 | 98.63 | | ^3A2 | 3 | 0.5288288 | 14.39016 | 116064.506 | 98.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9395460474 2 ^1A1 -459.7699899150 3 ^1A1 -459.7487731496 1 ^3A1 -460.1106427098 2 ^3A1 -459.8023189863 3 ^3A1 -459.7833907557 1 ^1B1 -460.1102065116 2 ^1B1 -459.8400634169 3 ^1B1 -459.8031665680 1 ^3B1 -460.1272319864 2 ^3B1 -459.8543095297 3 ^3B1 -459.8113841808 1 ^1B2 -460.1102065116 2 ^1B2 -459.8400634169 3 ^1B2 -459.8031665680 1 ^3B2 -460.1272319864 2 ^3B2 -459.8543095297 3 ^3B2 -459.8113841808 1 ^1A2 -459.7699897380 2 ^1A2 -459.7679063533 3 ^1A2 -459.7134102630 1 ^3A2 -459.7833903036 2 ^3A2 -459.7663368742 3 ^3A2 -459.7338955722 Total SCF energy: -460.0290905370 Total RSTAR energy: -460.2627243795 Total CCSD energy: -460.2828108520 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3206453 | 8.72520 | 70373.502 | 93.36 | | ^1A1 | 2 | 0.4907311 | 13.35347 | 107703.021 | 95.20 | | ^1A1 | 3 | 0.5084482 | 13.83558 | 111591.478 | 88.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1527253 | 4.15587 | 33519.334 | 99.36 | | ^3A1 | 2 | 0.4592560 | 12.49699 | 100795.034 | 98.77 | | ^3A1 | 3 | 0.4779966 | 13.00695 | 104908.128 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1442673 | 3.92571 | 31663.005 | 88.82 | | ^1B1 | 2 | 0.4227449 | 11.50347 | 92781.785 | 93.27 | | ^1B1 | 3 | 0.4623738 | 12.58183 | 101479.316 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1307571 | 3.55808 | 28697.872 | 97.46 | | ^3B1 | 2 | 0.4070038 | 11.07514 | 89327.012 | 97.98 | | ^3B1 | 3 | 0.4551350 | 12.38485 | 99890.590 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1442673 | 3.92571 | 31663.005 | 88.82 | | ^1B2 | 2 | 0.4227449 | 11.50347 | 92781.785 | 93.27 | | ^1B2 | 3 | 0.4623738 | 12.58183 | 101479.316 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1307571 | 3.55808 | 28697.872 | 97.46 | | ^3B2 | 2 | 0.4070038 | 11.07514 | 89327.012 | 97.98 | | ^3B2 | 3 | 0.4551350 | 12.38485 | 99890.590 | 98.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4907310 | 13.35347 | 107703.013 | 94.65 | | ^1A2 | 2 | 0.4926290 | 13.40512 | 108119.576 | 94.82 | | ^1A2 | 3 | 0.5457246 | 14.84992 | 119772.707 | 95.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4779988 | 13.00701 | 104908.616 | 98.59 | | ^3A2 | 2 | 0.4940868 | 13.44479 | 108439.527 | 98.41 | | ^3A2 | 3 | 0.5260118 | 14.31351 | 115446.244 | 98.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9621655793 2 ^1A1 -459.7920797769 3 ^1A1 -459.7743626643 1 ^3A1 -460.1300855282 2 ^3A1 -459.8235548807 3 ^3A1 -459.8048142444 1 ^1B1 -460.1385435855 2 ^1B1 -459.8600659301 3 ^1B1 -459.8204370615 1 ^3B1 -460.1520537271 2 ^3B1 -459.8758070362 3 ^3B1 -459.8276758326 1 ^1B2 -460.1385435855 2 ^1B2 -459.8600659301 3 ^1B2 -459.8204370615 1 ^3B2 -460.1520537271 2 ^3B2 -459.8758070362 3 ^3B2 -459.8276758326 1 ^1A2 -459.7920798118 2 ^1A2 -459.7901818122 3 ^1A2 -459.7370862415 1 ^3A2 -459.8048120216 2 ^3A2 -459.7887240056 3 ^3A2 -459.7567990548 Total SCF energy: -460.0290905370 Total RSTAR energy: -460.2828108520 Total CC3 energy: -460.2947590859 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3150709 | 8.57351 | 69150.060 | 91.90 | | ^1A1 | 2 | 0.4879722 | 13.27840 | 107097.526 | 49.46 | | ^1A1 | 3 | 0.4884489 | 13.29137 | 107202.151 | 93.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1551018 | 4.22053 | 34040.904 | 99.27 | | ^3A1 | 2 | 0.4583497 | 12.47233 | 100596.122 | 98.35 | | ^3A1 | 3 | 0.4764557 | 12.96502 | 104569.936 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1368315 | 3.72337 | 30031.041 | 85.75 | | ^1B1 | 2 | 0.4188045 | 11.39625 | 91916.972 | 90.41 | | ^1B1 | 3 | 0.4588539 | 12.48605 | 100706.785 | 92.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1255222 | 3.41563 | 27548.936 | 96.72 | | ^3B1 | 2 | 0.4030470 | 10.96747 | 88458.589 | 96.16 | | ^3B1 | 3 | 0.4519488 | 12.29815 | 99191.303 | 97.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1368315 | 3.72337 | 30031.041 | 85.75 | | ^1B2 | 2 | 0.4188045 | 11.39625 | 91916.972 | 90.41 | | ^1B2 | 3 | 0.4588539 | 12.48605 | 100706.785 | 92.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1255222 | 3.41563 | 27548.936 | 96.72 | | ^3B2 | 2 | 0.4030470 | 10.96747 | 88458.589 | 96.16 | | ^3B2 | 3 | 0.4519488 | 12.29815 | 99191.303 | 97.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4884446 | 13.29125 | 107201.196 | 92.14 | | ^1A2 | 2 | 0.4904234 | 13.34510 | 107635.492 | 93.10 | | ^1A2 | 3 | 0.5030228 | 13.68795 | 110400.740 | 3.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4554212 | 12.39264 | 99953.408 | 2.49 | | ^3A2 | 2 | 0.4764639 | 12.96524 | 104571.729 | 98.09 | | ^3A2 | 3 | 0.4923688 | 13.39804 | 108062.461 | 97.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9796882272 2 ^1A1 -459.8067868499 3 ^1A1 -459.8063101429 1 ^3A1 -460.1396573138 2 ^3A1 -459.8364094266 3 ^3A1 -459.8183033948 1 ^1B1 -460.1579275937 2 ^1B1 -459.8759545431 3 ^1B1 -459.8359052065 1 ^3B1 -460.1692368962 2 ^3B1 -459.8917120956 3 ^3B1 -459.8428102509 1 ^1B2 -460.1579275937 2 ^1B2 -459.8759545431 3 ^1B2 -459.8359052065 1 ^3B2 -460.1692368962 2 ^3B2 -459.8917120956 3 ^3B2 -459.8428102509 1 ^1A2 -459.8063144937 2 ^1A2 -459.8043356939 3 ^1A2 -459.7917362988 1 ^3A2 -459.8393378453 2 ^3A2 -459.8182952268 3 ^3A2 -459.8023902793 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12617.220 3186.090 Date and time (Linux) : Thu Jan 23 08:21:03 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 30 minutes 21 seconds Total wall time used in DALTON: 53 minutes 7 seconds Date and time (Linux) : Thu Jan 23 08:21:03 2020 Host name : nazare034.cluster