************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:38:58 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.000 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.42864927 Isotope 1 6 : 0.00000000 0.00000000 -0.57135073 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.5713507257 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4286492743 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.919934 0.000000 1.000000 0.000000 IC 1.919934 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 263227.28 MHz ( 8.780317 cm-1) @ Nuclear repulsion energy : 48.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00108984 0.00277010 0.00924005 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.06 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: 6 2 2 0 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 -20.748212 -11.466834 -1.718899 -0.782691 -0.253684 -0.034579 Huckel EWMO eigenvalues for symmetry : 2 -0.882841 -0.140259 Huckel EWMO eigenvalues for symmetry : 3 -0.882841 -0.140259 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:38:58 2019 Host name : nazare079.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 14 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 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 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -106.643879415 5.77D+00 -1.07D+02 5 1 1 0 Virial theorem: -V/T = 1.895836 @ MULPOP C -0.53; O 0.53; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -107.914335931 1.84D+00 -1.27D+00 5 1 1 0 Virial theorem: -V/T = 1.846240 @ MULPOP C -0.13; O 0.13; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -108.016367838 2.96D-01 -1.02D-01 5 1 1 0 Virial theorem: -V/T = 1.868874 @ MULPOP C -0.56; O 0.56; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.023574635 7.52D-02 -7.21D-03 5 1 1 0 Virial theorem: -V/T = 1.869111 @ MULPOP C -0.58; O 0.58; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -108.024071740 1.83D-02 -4.97D-04 5 1 1 0 Virial theorem: -V/T = 1.869096 @ MULPOP C -0.60; O 0.60; ----------------------------------------------------------------------------- @ 6 -108.024096996 2.01D-03 -2.53D-05 5 1 1 0 Virial theorem: -V/T = 1.869020 @ MULPOP C -0.61; O 0.61; ----------------------------------------------------------------------------- @ 7 -108.024097390 3.80D-04 -3.94D-07 5 1 1 0 Virial theorem: -V/T = 1.869027 @ MULPOP C -0.61; O 0.61; ----------------------------------------------------------------------------- @ 8 -108.024097402 3.14D-05 -1.22D-08 5 1 1 0 Virial theorem: -V/T = 1.869024 @ MULPOP C -0.61; O 0.61; ----------------------------------------------------------------------------- @ 9 -108.024097402 5.41D-06 -1.18D-10 5 1 1 0 Virial theorem: -V/T = 1.869024 @ MULPOP C -0.61; O 0.61; ----------------------------------------------------------------------------- @ 10 -108.024097402 6.00D-07 -3.24D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -108.024097402123 6.00D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.93441935 -11.71403594 -1.55280636 -0.66808028 -0.44670180 0.38398354 0.60035556 1.11929783 1.33482370 1.73365727 2.37398028 2.76231759 3.28400425 4.64591993 5.86665467 11.32278509 2 B1 -1.15482413 0.33614297 0.81082080 1.24385905 2.52294255 4.25398221 3 B2 -1.15482413 0.33614297 0.81082080 1.24385905 2.52294255 4.25398221 4 A2 1.33482370 3.28400425 E(LUMO) : 0.33614297 au (symmetry 2) - E(HOMO) : -0.44670180 au (symmetry 1) ------------------------------------------ gap : 0.78284478 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -108.024097402123 @ Nuclear repulsion: 48.000000000000 @ Electronic energy: -156.024097402123 @ Final gradient norm: 0.000000600349 Date and time (Linux) : Wed Oct 9 14:38:58 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s -0.0027 -0.9893 0.0905 -0.0924 0.0117 -0.1068 0.0240 2 C :s 0.0274 -0.0118 -0.7840 0.5490 0.5350 -0.2719 -0.2614 3 C :s -0.0122 0.0038 0.3257 -0.3256 0.2729 -2.3562 1.6080 4 C :pz -0.0049 -0.0682 -0.5752 0.8145 -0.7338 -0.2298 0.8180 5 C :pz 0.0008 0.0255 0.2295 -0.3013 0.0835 -1.5013 -1.4140 6 C :dxx -0.0043 -0.0065 -0.0447 0.0775 -0.0323 0.0408 -0.0845 7 C :dyy -0.0043 -0.0065 -0.0447 0.0775 -0.0323 0.0408 -0.0845 8 C :dzz -0.0073 -0.0242 -0.0803 0.1294 -0.0776 -0.0039 -0.1675 9 O :s -1.0030 0.0649 0.0916 -0.0949 0.0377 -0.0498 -0.0030 10 O :s -0.0257 -0.0049 -0.8279 -0.2415 -0.2545 0.1892 0.1310 11 O :s 0.0197 0.0458 0.6246 -0.7679 0.1967 2.7003 -0.7000 12 O :pz 0.0271 0.0623 0.2721 -1.1437 0.1266 0.1840 -0.1438 13 O :pz -0.0162 -0.0394 -0.2694 0.3676 -0.1801 -0.0776 1.0589 14 O :dxx 0.0038 0.0098 0.0066 -0.0193 0.0169 -0.0394 0.0151 15 O :dyy 0.0038 0.0098 0.0066 -0.0193 0.0169 -0.0394 0.0151 16 O :dzz -0.0017 -0.0060 -0.0072 0.0093 -0.0173 -0.0375 -0.0254 Orbital 8 9 10 11 12 13 14 1 C :s 0.8014 -0.0000 -0.2629 1.0161 0.3534 0.0000 1.3067 2 C :s 3.4063 -0.0000 -1.1778 4.2838 0.2898 0.0000 2.4509 3 C :s -2.1972 0.0000 -1.3957 -0.6182 -0.2618 -0.0000 -0.7092 4 C :pz -0.4852 -0.0000 -0.5852 -0.1982 0.7994 0.0000 -1.4283 5 C :pz -0.0341 0.0000 -1.1128 0.2742 0.1909 -0.0000 0.7133 6 C :dxx 0.2793 -0.4774 0.2671 0.0895 1.1500 -0.3490 0.6153 7 C :dyy 0.2793 0.4774 0.2671 0.0895 1.1500 0.3490 0.6153 8 C :dzz 0.2800 -0.0000 -0.6469 -0.8200 0.9356 -0.0000 -0.1422 9 O :s 0.1250 0.0000 -0.1070 0.7480 0.4854 -0.0000 1.1318 10 O :s 0.3607 0.0000 -0.9654 2.5011 1.7000 -0.0000 3.5893 11 O :s -2.0921 -0.0000 4.6296 -5.4999 -5.6465 0.0000 -6.2154 12 O :pz -1.1345 -0.0000 -0.0846 0.9309 -0.4843 0.0000 0.0628 13 O :pz 2.8182 0.0000 0.5113 0.8804 1.6073 -0.0000 2.1793 14 O :dxx -0.0753 -0.0401 -0.0747 0.0660 -0.2239 0.5900 0.3490 15 O :dyy -0.0753 0.0401 -0.0747 0.0660 -0.2239 -0.5900 0.3490 16 O :dzz 0.0876 0.0000 -0.1524 0.2390 0.4387 -0.0000 -0.5700 Orbital 15 1 C :s 0.8798 2 C :s 2.8026 3 C :s 0.2073 4 C :pz 1.4722 5 C :pz 0.0854 6 C :dxx 0.1168 7 C :dyy 0.1168 8 C :dzz 0.4415 9 O :s -0.6327 10 O :s -4.1914 11 O :s -3.1690 12 O :pz 0.1565 13 O :pz 0.6072 14 O :dxx 0.8632 15 O :dyy 0.8632 16 O :dzz 0.9480 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5812 -0.0257 1.4525 0.3660 -0.8585 3.1878 2 C :px -0.2308 -1.4828 -0.2375 -1.4662 0.0711 -0.9605 3 C :dxz 0.0438 -0.0662 -0.0501 -0.6953 -1.2285 1.0825 4 O :px 0.9126 0.3872 -0.0039 -0.8827 1.4362 -1.6070 5 O :px -0.3505 0.5550 -1.4839 2.1786 -0.1506 -0.8239 6 O :dxz -0.0875 -0.0366 -0.0416 -0.0982 0.4171 1.4398 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5812 -0.0257 1.4525 0.3660 -0.8585 3.1878 2 C :py -0.2308 -1.4828 -0.2375 -1.4662 0.0711 -0.9605 3 C :dyz 0.0438 -0.0662 -0.0501 -0.6953 -1.2285 1.0825 4 O :py 0.9126 0.3872 -0.0039 -0.8827 1.4362 -1.6070 5 O :py -0.3505 0.5550 -1.4839 2.1786 -0.1506 -0.8239 6 O :dyz -0.0875 -0.0366 -0.0416 -0.0982 0.4171 1.4398 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy 0.9548 -0.6980 2 O :dxy 0.0803 1.1800 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 14:38:58 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.9344 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.7140 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -108.2231990821608321 Iter. 1: Coupled cluster CC2 energy : -108.2231653216374667 Iter. 2: Coupled cluster CC2 energy : -108.2239908725498196 Iter. 3: Coupled cluster CC2 energy : -108.2240730159151383 Iter. 4: Coupled cluster CC2 energy : -108.2240589492082421 Iter. 5: Coupled cluster CC2 energy : -108.2240594614034990 Iter. 6: Coupled cluster CC2 energy : -108.2240596540374895 Iter. 7: Coupled cluster CC2 energy : -108.2240596382582396 Iter. 8: Coupled cluster CC2 energy : -108.2240596319518176 CC2 energy converged to within 0.10D-07 is -108.224059631952 Final 2-norm of the CC vector function: 7.18734781D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.0240974021 Total MP2 energy: -108.2231990822 Total CC2 energy: -108.2240596320 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5303985090 14.4328776136 2 0.6413755622 17.4527168456 3 0.7428929197 20.2151446656 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.693661122920730 @@ 1 2 -107.582684069762934 @@ 1 3 -107.481166712223128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6530 % Double Excitation Contribution : 2.3470 % ||T1||/||T2|| : 6.4504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.985609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.036575 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.078234 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.049751 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.045474 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.045474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0530 % Double Excitation Contribution : 2.9470 % ||T1||/||T2|| : 5.7387 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 | 12 | | 0.961168 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 12 1 | 67 | -0.034800 | | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.062025 | | 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.051305 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.051686 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.043170 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.040386 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.043170 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.040386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197031 Printed all double excitations greater than 0.034333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5942 % Double Excitation Contribution : 1.4058 % ||T1||/||T2|| : 8.3746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.969526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 2 | 24 13 | 289 | 0.024521 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.063946 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.031446 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.031446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023713 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5132410223 13.9659986500 2 0.5915798659 16.0977070212 3 0.6002527095 16.3337071022 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.710818609657693 @@ 1 2 -107.632479766077452 @@ 1 3 -107.623806922418382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3865 % Double Excitation Contribution (+/-): 0.1419 % / 0.4717 % ||T1||/||T2|| : 12.7274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.987646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032794 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.025762 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.016664 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.022117 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.016664 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.022117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7784 % Double Excitation Contribution (+/-): 0.0581 % / 0.1635 % ||T1||/||T2|| : 21.2195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.960348 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.012672 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.012642 | | 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.010030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.199778 Printed all double excitations greater than 0.009415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1270 % Double Excitation Contribution (+/-): 0.2819 % / 0.5912 % ||T1||/||T2|| : 10.6557 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 | 12 | | 0.963367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.026745 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.020032 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.026661 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.020851 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.019222 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.020851 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.019222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018687 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4764831051 12.9657648434 2 0.6033184156 16.4171292087 3 0.8567802784 23.3141773382 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.747576526817696 @@ 2 2 -107.620741216320653 @@ 2 3 -107.367279353583669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5558 % Double Excitation Contribution : 2.4442 % ||T1||/||T2|| : 6.3177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.981089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.048167 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.099070 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.053379 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.033333 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.032873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7531 % Double Excitation Contribution : 3.2469 % ||T1||/||T2|| : 5.4588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.970535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.062362 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.046910 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.059429 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.049518 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.047350 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.057581 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.048700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5960 % Double Excitation Contribution : 1.4040 % ||T1||/||T2|| : 8.3800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 7 | | -0.249816 | | 2 1 | 2 3 | 12 | | 0.950501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.035915 | | 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.027371 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.029228 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.029041 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.024454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023698 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4201193426 11.4320288445 2 0.5951988807 16.1961854238 3 0.7918484013 21.5472910841 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.803940289389871 @@ 2 2 -107.628860751263460 @@ 2 3 -107.432211230642096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6113 % Double Excitation Contribution (+/-): 0.0745 % / 0.3142 % ||T1||/||T2|| : 16.0074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.986395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029565 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.017244 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.015686 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.015714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.012470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8692 % Double Excitation Contribution (+/-): 0.3405 % / 0.7903 % ||T1||/||T2|| : 9.3505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.980132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.030498 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.024815 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.029878 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.021419 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.024759 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.021706 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023680 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.023458 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (+) 251 | -0.024106 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.023891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6422 % Double Excitation Contribution (+/-): 0.0887 % / 0.2691 % ||T1||/||T2|| : 16.6870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.957342 | | 2 1 | 3 3 | 13 | | 0.237347 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.015577 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.013804 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.018196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199642 Printed all double excitations greater than 0.011964 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4764831051 12.9657648434 2 0.6033184156 16.4171292087 3 0.8567802784 23.3141773382 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.747576526817696 @@ 3 2 -107.620741216320653 @@ 3 3 -107.367279353583683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5558 % Double Excitation Contribution : 2.4442 % ||T1||/||T2|| : 6.3177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.981089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.048167 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.099070 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.053379 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.032873 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.033333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7531 % Double Excitation Contribution : 3.2469 % ||T1||/||T2|| : 5.4588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.970535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.062362 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.046910 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.059429 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.057581 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.048700 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.049518 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.047350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5960 % Double Excitation Contribution : 1.4040 % ||T1||/||T2|| : 8.3800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 7 | | -0.249816 | | 3 1 | 2 3 | 12 | | 0.950501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.027371 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.035915 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.029228 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.029041 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.024454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023698 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4201193426 11.4320288445 2 0.5951988807 16.1961854238 3 0.7918484013 21.5472910841 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.803940289389871 @@ 3 2 -107.628860751263460 @@ 3 3 -107.432211230642096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6113 % Double Excitation Contribution (+/-): 0.0745 % / 0.3142 % ||T1||/||T2|| : 16.0074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.986395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029565 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.017244 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.015714 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.015686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.012470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8692 % Double Excitation Contribution (+/-): 0.3405 % / 0.7903 % ||T1||/||T2|| : 9.3505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.980132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.030498 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.024815 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.029878 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.023458 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.024106 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023891 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.024759 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.023680 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.021419 | | 2 2 3 1 | 5 1 1 3 | 16 11 | (+) 1380 | 0.021706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6422 % Double Excitation Contribution (+/-): 0.0887 % / 0.2691 % ||T1||/||T2|| : 16.6870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.957342 | | 3 1 | 3 3 | 13 | | 0.237347 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.015577 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.013804 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.018196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199642 Printed all double excitations greater than 0.011964 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0838235822 29.4923399100 2 1.0876788537 29.5972471852 3 1.3272268848 36.1156806967 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.140236049791497 @@ 4 2 -107.136380778249304 @@ 4 3 -106.896832747130759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.4923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6844 % Double Excitation Contribution : 3.3156 % ||T1||/||T2|| : 5.4000 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 | 12 | | 0.690707 | | 3 2 | 1 1 | 7 | | 0.690707 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.047000 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.037849 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.051334 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.051334 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.037849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196656 Printed all double excitations greater than 0.036418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0136 % Double Excitation Contribution : 2.9864 % ||T1||/||T2|| : 5.6995 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 | 12 | | 0.690956 | | 3 2 | 1 1 | 7 | | -0.690956 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.051336 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.051336 | | 3 1 2 1 | 1 9 1 3 | 7 31 | 1271 | 0.035462 | | 2 1 3 1 | 5 6 1 2 | 16 17 | 1056 | -0.035462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196991 Printed all double excitations greater than 0.034563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1974 % Double Excitation Contribution : 3.8026 % ||T1||/||T2|| : 5.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.962000 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.154080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196161 Printed all double excitations greater than 0.039001 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0696733337 29.1072920629 2 1.0874298487 29.5904714154 3 1.2839804026 34.9388840533 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.154386298234542 @@ 4 2 -107.136629783212427 @@ 4 3 -106.940079229347035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0111 % Double Excitation Contribution (+/-): 0.3126 % / 0.6763 % ||T1||/||T2|| : 10.0059 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 | 12 | | 0.691704 | | 3 2 | 1 1 | 7 | | 0.691704 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.025182 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.025182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8407 % Double Excitation Contribution (+/-): 0.3445 % / 0.8148 % ||T1||/||T2|| : 9.2334 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 | 12 | | -0.697259 | | 3 2 | 1 1 | 7 | | 0.697259 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.023715 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.025888 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.025888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7201 % Double Excitation Contribution (+/-): 0.0552 % / 0.2247 % ||T1||/||T2|| : 18.8763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.981895 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.011311 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.013913 | | 4 1 1 1 | 1 2 3 2 | 5 13 | (-) 981 | -0.013486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199720 Printed all double excitations greater than 0.010580 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -108.2240596319518176 Iter. 1: Coupled cluster CCSD energy : -108.2355006621511819 Iter. 2: Coupled cluster CCSD energy : -108.2384787685488448 Iter. 3: Coupled cluster CCSD energy : -108.2384902282076666 Iter. 4: Coupled cluster CCSD energy : -108.2384895052481966 Iter. 5: Coupled cluster CCSD energy : -108.2384887723848266 Iter. 6: Coupled cluster CCSD energy : -108.2384890353863227 Iter. 7: Coupled cluster CCSD energy : -108.2384891326249772 Iter. 8: Coupled cluster CCSD energy : -108.2384891353573266 CCSD energy converged to within 0.10D-07 is -108.238489135357 Final 2-norm of the CC vector function: 9.59630406D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.0240974021 Total RSTAR energy: -108.2240596320 Total CCSD energy: -108.2384891354 +--------------------------------------------+ ! 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: 1937 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 0.5261204597 14.3164659695 2 0.6403028619 17.4235271863 3 0.7371804366 20.0597000916 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.712368675659889 @@ 1 2 -107.598186273441655 @@ 1 3 -107.501308698785607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3286 % Double Excitation Contribution : 3.6714 % ||T1||/||T2|| : 5.1222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978374 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.041232 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.106043 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063381 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.051635 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.051635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4143 % Double Excitation Contribution : 3.5857 % ||T1||/||T2|| : 5.1854 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 | 12 | | 0.955657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.067872 | | 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.059372 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.061529 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.038913 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.038463 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.038913 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.038463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.196382 Printed all double excitations greater than 0.037872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2903 % Double Excitation Contribution : 2.7097 % ||T1||/||T2|| : 5.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.960426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 2 | 24 13 | 289 | 0.034160 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.104790 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.043410 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.043410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197272 Printed all double excitations greater than 0.032922 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.5103512253 13.8873632743 2 0.5927193099 16.1287128713 3 0.5988941567 16.2967390004 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.728137910033851 @@ 1 2 -107.645769825421468 @@ 1 3 -107.639594978608315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0869 % Double Excitation Contribution (+/-): 0.1497 % / 0.7634 % ||T1||/||T2|| : 10.4169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.987528 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046385 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030813 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.025844 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.025844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6374 % Double Excitation Contribution (+/-): 0.0767 % / 0.2860 % ||T1||/||T2|| : 16.5761 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 | 12 | | 0.221872 | | 1 1 | 2 3 | 24 | | 0.952170 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.019865 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.016943 | | 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.012207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199637 Printed all double excitations greater than 0.012044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9922 % Double Excitation Contribution (+/-): 0.2877 % / 0.7202 % ||T1||/||T2|| : 9.9107 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 | 12 | | 0.956519 | | 1 1 | 2 3 | 24 | | -0.221509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.026559 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.025638 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.035003 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.020226 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.020226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020078 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.4697101599 12.7814636282 2 0.6042221253 16.4417204001 3 0.8541620683 23.2429322187 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.768778975464699 @@ 2 2 -107.634267010041867 @@ 2 3 -107.384327067036537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6780 % Double Excitation Contribution : 4.3220 % ||T1||/||T2|| : 4.7051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.970975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.058520 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.145942 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.069256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2063 % Double Excitation Contribution : 3.7937 % ||T1||/||T2|| : 5.0358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.966692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.062864 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.047172 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.081386 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.045255 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.045523 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.055411 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.048426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196170 Printed all double excitations greater than 0.038955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6413 % Double Excitation Contribution : 2.3587 % ||T1||/||T2|| : 6.4339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 7 | | -0.263120 | | 2 1 | 2 3 | 12 | | 0.941953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.049057 | | 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.035022 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.040235 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.037049 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.033266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197627 Printed all double excitations greater than 0.030716 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.4181505316 11.3784547716 2 0.5954858990 16.2039955883 3 0.7893477169 21.4792440008 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.820338603806817 @@ 2 2 -107.643003236392858 @@ 2 3 -107.449141418420126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3445 % Double Excitation Contribution (+/-): 0.0788 % / 0.5767 % ||T1||/||T2|| : 12.3105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.985019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.045907 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023902 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.018597 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.018864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.016193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7287 % Double Excitation Contribution (+/-): 0.3199 % / 0.9515 % ||T1||/||T2|| : 8.8124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.978487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031910 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.025592 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.041514 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.022926 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.022944 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.023127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3499 % Double Excitation Contribution (+/-): 0.1108 % / 0.5392 % ||T1||/||T2|| : 12.3625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.955852 | | 2 1 | 3 3 | 13 | | 0.234881 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.024802 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.025318 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025142 | | 1 1 2 1 | 9 7 1 2 | 24 18 | (-) 500 | 0.016744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016125 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.4697101599 12.7814636282 2 0.6042221253 16.4417204001 3 0.8541620683 23.2429322187 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.768778975464713 @@ 3 2 -107.634267010041881 @@ 3 3 -107.384327067036537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6780 % Double Excitation Contribution : 4.3220 % ||T1||/||T2|| : 4.7051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.970975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.058520 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.145942 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.069256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2063 % Double Excitation Contribution : 3.7937 % ||T1||/||T2|| : 5.0358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.966692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.062864 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.047172 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.081386 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055411 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.048426 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.045255 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.045523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196170 Printed all double excitations greater than 0.038955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6413 % Double Excitation Contribution : 2.3587 % ||T1||/||T2|| : 6.4339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 7 | | -0.263120 | | 3 1 | 2 3 | 12 | | 0.941953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.035022 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.049057 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.040235 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.037049 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.033266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197627 Printed all double excitations greater than 0.030716 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.4181505316 11.3784547716 2 0.5954858990 16.2039955883 3 0.7893477169 21.4792440008 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.820338603806832 @@ 3 2 -107.643003236392872 @@ 3 3 -107.449141418420112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3445 % Double Excitation Contribution (+/-): 0.0788 % / 0.5767 % ||T1||/||T2|| : 12.3105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.985019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.045907 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023902 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.018864 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.018597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.016193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7287 % Double Excitation Contribution (+/-): 0.3199 % / 0.9515 % ||T1||/||T2|| : 8.8124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.978487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031910 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.025592 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.041514 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023127 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.022926 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.022944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3499 % Double Excitation Contribution (+/-): 0.1108 % / 0.5392 % ||T1||/||T2|| : 12.3625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.955852 | | 3 1 | 3 3 | 13 | | 0.234881 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.024802 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.025318 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025142 | | 1 1 3 1 | 7 7 1 2 | 24 18 | (-) 500 | 0.016744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016125 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 1.0702715743 29.1235710184 2 1.0826842489 29.4613370760 3 1.1678739165 31.7794658511 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.168217561017343 @@ 4 2 -107.155804886416021 @@ 4 3 -107.070615218842931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3246 % Double Excitation Contribution : 14.6754 % ||T1||/||T2|| : 2.4112 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 | 12 | | 0.647243 | | 3 2 | 1 1 | 7 | | 0.647243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.293524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.184743 Printed all double excitations greater than 0.076617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4887 % Double Excitation Contribution : 4.5113 % ||T1||/||T2|| : 4.6007 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 | 12 | | 0.685578 | | 3 2 | 1 1 | 7 | | -0.685578 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.052396 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.052396 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.065630 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.065630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9508 % Double Excitation Contribution : 85.0492 % ||T1||/||T2|| : 0.4193 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 | 12 | | 0.224306 | | 3 2 | 1 1 | 7 | | 0.224306 | | 4 1 | 1 3 | 5 | | -0.215487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.241019 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.241019 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.815308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.077333 Printed all double excitations greater than 0.184444 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 1.0655414739 28.9948584378 2 1.0671795419 29.0394325346 3 1.1380629878 30.9682692175 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.172947661463979 @@ 4 2 -107.171309593497597 @@ 4 3 -107.100426147507847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6712 % Double Excitation Contribution (+/-): 0.3075 % / 1.0214 % ||T1||/||T2|| : 8.6171 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 | 12 | | 0.691051 | | 3 2 | 1 1 | 7 | | 0.691051 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.033381 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.033381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9324 % Double Excitation Contribution (+/-): 0.3555 % / 7.7121 % ||T1||/||T2|| : 3.3757 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 | 12 | | -0.672088 | | 3 2 | 1 1 | 7 | | 0.672088 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.233106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.191763 Printed all double excitations greater than 0.056807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.4374 % Double Excitation Contribution (+/-): 5.6610 % / 48.9016 % ||T1||/||T2|| : 0.9126 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 | 12 | | -0.472314 | | 3 2 | 1 1 | 7 | | 0.472314 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.264593 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.220899 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.264593 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.559683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.134815 Printed all double excitations greater than 0.147733 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -108.2384891353573266 Iter. 1: Coupled cluster CC3 energy : -108.2414917546120705 Iter. 2: Coupled cluster CC3 energy : -108.2415892018454429 Iter. 3: Coupled cluster CC3 energy : -108.2416541251643451 Iter. 4: Coupled cluster CC3 energy : -108.2416582259608475 Iter. 5: Coupled cluster CC3 energy : -108.2416573339586563 Iter. 6: Coupled cluster CC3 energy : -108.2416573364046997 CC3 energy converged to within 0.10D-07 is -108.241657336405 Final 2-norm of the CC vector function: 4.99988192D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.0240974021 Total RSTAR energy: -108.2384891354 Total CC3 energy: -108.2416573364 +--------------------------------------------+ ! 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: 1937 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= 0.737180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5271768792 14.3452126077 2 0.6411193467 17.4457448685 3 0.7363572724 20.0373006549 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.714480457160576 @@ 1 2 -107.600537989666719 @@ 1 3 -107.505300064012161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7991 % Double Excitation Contribution : 4.2009 % ||T1||/||T2|| : 4.7754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.975663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.046627 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.113077 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065839 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.055359 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.055359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195754 Printed all double excitations greater than 0.040992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5670 % Double Excitation Contribution : 4.4330 % ||T1||/||T2|| : 4.6430 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 | 12 | | 0.949434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.080017 | | 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.063011 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.072941 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.045904 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.045904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.195517 Printed all double excitations greater than 0.042110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9894 % Double Excitation Contribution : 3.0106 % ||T1||/||T2|| : 5.6760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.959094 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 2 | 24 13 | 289 | 0.037932 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.107123 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.048756 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.048756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.034702 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= 0.736357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527177 14.345204 2 0.641118 17.445713 3 0.736357 20.037299 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.505300142651663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7991 % Double Excitation Contribution : 4.2009 % ||T1||/||T2|| : 4.7754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.975663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.046627 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.113077 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065839 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.055359 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.055359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195754 Printed all double excitations greater than 0.040992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5670 % Double Excitation Contribution : 4.4330 % ||T1||/||T2|| : 4.6430 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 | 12 | | 0.949435 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.080017 | | 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.063011 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.072942 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.045904 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.045904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.195517 Printed all double excitations greater than 0.042110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9894 % Double Excitation Contribution : 3.0106 % ||T1||/||T2|| : 5.6760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.959094 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 2 | 24 13 | 289 | 0.037933 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.107123 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.048756 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.048756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.034702 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= 0.641118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527166 14.344925 2 0.641088 17.444880 Converged root to diff. 0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.600569765455575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8144 % Double Excitation Contribution : 4.1856 % ||T1||/||T2|| : 4.7845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.975743 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.046452 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.112856 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065783 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.055263 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.055263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195770 Printed all double excitations greater than 0.040917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5948 % Double Excitation Contribution : 4.4052 % ||T1||/||T2|| : 4.6584 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 | 12 | | 0.949640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.079609 | | 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.062919 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.072537 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.045682 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.045682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041977 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527155 14.344626 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.714502003659348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8314 % Double Excitation Contribution : 4.1686 % ||T1||/||T2|| : 4.7947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.975828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.046261 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.112620 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065719 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.055158 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.055158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195787 Printed all double excitations greater than 0.040834 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.598894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5117296088 13.9248709974 2 0.5939644260 16.1625942035 3 0.6007707170 16.3478028021 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.729927727576325 @@ 1 2 -107.647692910382275 @@ 1 3 -107.640886619413720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9735 % Double Excitation Contribution (+/-): 0.1688 % / 0.8577 % ||T1||/||T2|| : 9.8191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.986355 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.049260 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032482 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.027549 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.027549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6118 % Double Excitation Contribution (+/-): 0.0806 % / 0.3076 % ||T1||/||T2|| : 16.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.962717 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.021965 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.017502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.012461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7645 % Double Excitation Contribution (+/-): 0.3593 % / 0.8762 % ||T1||/||T2|| : 8.9408 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 | 12 | | 0.960255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.029301 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.030527 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.040630 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.023453 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.023453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022231 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= 0.600771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511731 13.924911 2 0.593965 16.162615 3 0.600775 16.347909 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 -107.640882713280362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9735 % Double Excitation Contribution (+/-): 0.1688 % / 0.8577 % ||T1||/||T2|| : 9.8191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.986354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.049260 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032482 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.027549 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.027549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6119 % Double Excitation Contribution (+/-): 0.0806 % / 0.3076 % ||T1||/||T2|| : 16.0197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.962735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.021967 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.017502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.012460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7645 % Double Excitation Contribution (+/-): 0.3594 % / 0.8762 % ||T1||/||T2|| : 8.9407 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 | 12 | | 0.960270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.029302 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | -0.030528 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | -0.040630 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.023454 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.023454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022231 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= 0.593965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511726 13.924767 2 0.593962 16.162541 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.647694862979733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9735 % Double Excitation Contribution (+/-): 0.1688 % / 0.8577 % ||T1||/||T2|| : 9.8191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.986356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.049260 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032482 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.027549 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.027549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6119 % Double Excitation Contribution (+/-): 0.0806 % / 0.3076 % ||T1||/||T2|| : 16.0198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.962736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.021966 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.017502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.012460 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511715 13.924461 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.729942801228361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9759 % Double Excitation Contribution (+/-): 0.1684 % / 0.8557 % ||T1||/||T2|| : 9.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.986372 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.049192 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032449 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.027515 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.027515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020240 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.854162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4704639056 12.8019740926 2 0.6054056833 16.4739266521 3 0.8538750793 23.2351228492 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.771193430789268 @@ 2 2 -107.636251653069024 @@ 2 3 -107.387782257140586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1951 % Double Excitation Contribution : 4.8049 % ||T1||/||T2|| : 4.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.968377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065279 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.152735 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.071089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1872 % Double Excitation Contribution : 4.8128 % ||T1||/||T2|| : 4.4472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.961192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.076591 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.051993 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.096577 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.053717 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049306 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064734 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.052208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195128 Printed all double excitations greater than 0.043876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3707 % Double Excitation Contribution : 2.6293 % ||T1||/||T2|| : 6.0855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 7 | | -0.249262 | | 2 1 | 2 3 | 12 | | 0.944329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.051189 | | 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.036708 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.042297 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.038575 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.034315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.032430 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= 0.853875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470464 12.801972 2 0.605405 16.473918 3 0.853875 23.235126 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.387782157854659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1951 % Double Excitation Contribution : 4.8049 % ||T1||/||T2|| : 4.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.968378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065279 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.152735 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.071089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1872 % Double Excitation Contribution : 4.8128 % ||T1||/||T2|| : 4.4472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.961192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.076591 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.051993 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.096577 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.053717 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049306 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064734 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.052208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195128 Printed all double excitations greater than 0.043876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3707 % Double Excitation Contribution : 2.6293 % ||T1||/||T2|| : 6.0855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 7 | | -0.249262 | | 2 1 | 2 3 | 12 | | 0.944329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.051189 | | 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.036708 | | 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.042297 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.038575 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.034315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.032430 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= 0.605405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470423 12.800854 2 0.605322 16.471656 Converged root to diff. 0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.636335087156766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2316 % Double Excitation Contribution : 4.7684 % ||T1||/||T2|| : 4.4689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.968591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.064742 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.152239 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2721 % Double Excitation Contribution : 4.7279 % ||T1||/||T2|| : 4.4890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.961643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.075371 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.051636 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.095242 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.053053 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049096 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064024 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.052001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043488 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470405 12.800379 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.771252035523986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2493 % Double Excitation Contribution : 4.7507 % ||T1||/||T2|| : 4.4777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.968681 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.064478 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.151991 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195192 Printed all double excitations greater than 0.043592 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.789348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4196145537 11.4182928411 2 0.5968499728 16.2411139246 3 0.7885841910 21.4584674032 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.822042782694524 @@ 2 2 -107.644807363638947 @@ 2 3 -107.453073145404929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2744 % Double Excitation Contribution (+/-): 0.0890 % / 0.6366 % ||T1||/||T2|| : 11.6971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.984733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047898 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024593 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019659 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.019991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3922 % Double Excitation Contribution (+/-): 0.4060 % / 1.2018 % ||T1||/||T2|| : 7.8229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.976435 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.038702 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.028142 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.049164 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027170 | | 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | 0.027040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2761 % Double Excitation Contribution (+/-): 0.1261 % / 0.5978 % ||T1||/||T2|| : 11.7107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.955738 | | 2 1 | 3 3 | 13 | | 0.236607 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.026983 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.026146 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025969 | | 1 1 2 1 | 9 7 1 2 | 24 18 | (-) 500 | 0.017235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017017 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= 0.788584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419614 11.418278 2 0.596848 16.241058 3 0.788584 21.458472 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.453072984889687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2744 % Double Excitation Contribution (+/-): 0.0890 % / 0.6366 % ||T1||/||T2|| : 11.6971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.984733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047898 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024593 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019659 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.019991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3922 % Double Excitation Contribution (+/-): 0.4060 % / 1.2018 % ||T1||/||T2|| : 7.8229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.976435 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.038702 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.028142 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.049164 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027170 | | 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | 0.027040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2761 % Double Excitation Contribution (+/-): 0.1261 % / 0.5978 % ||T1||/||T2|| : 11.7107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.955738 | | 2 1 | 3 3 | 13 | | 0.236607 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.026983 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.026146 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025969 | | 1 1 2 1 | 9 7 1 2 | 24 18 | (-) 500 | 0.017235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017017 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= 0.596848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419561 11.416842 2 0.596769 16.238923 Converged root to diff. 0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.644887883903294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2786 % Double Excitation Contribution (+/-): 0.0884 % / 0.6331 % ||T1||/||T2|| : 11.7308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.984758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047772 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024560 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019605 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.019933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4140 % Double Excitation Contribution (+/-): 0.4003 % / 1.1857 % ||T1||/||T2|| : 7.8773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.976570 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.038239 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.028000 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.048648 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026914 | | 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | 0.026683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025187 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419519 11.415689 Converged root to diff. 0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.822138464869113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2819 % Double Excitation Contribution (+/-): 0.0879 % / 0.6302 % ||T1||/||T2|| : 11.7584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.984775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047671 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024533 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019560 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.019887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016948 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.854162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4704639056 12.8019740926 2 0.6054056833 16.4739266521 3 0.8538750793 23.2351228492 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.771193430789282 @@ 3 2 -107.636251653069024 @@ 3 3 -107.387782257140586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1951 % Double Excitation Contribution : 4.8049 % ||T1||/||T2|| : 4.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.968377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065279 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.152735 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.071089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1872 % Double Excitation Contribution : 4.8128 % ||T1||/||T2|| : 4.4472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.961192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.076591 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.051993 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.096577 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064734 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.052208 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.053717 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.049306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195128 Printed all double excitations greater than 0.043876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3707 % Double Excitation Contribution : 2.6293 % ||T1||/||T2|| : 6.0855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 7 | | -0.249262 | | 3 1 | 2 3 | 12 | | 0.944329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.036708 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.051189 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.042297 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.038575 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.034315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.032430 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= 0.853875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470464 12.801972 2 0.605405 16.473918 3 0.853875 23.235126 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.387782157854659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1951 % Double Excitation Contribution : 4.8049 % ||T1||/||T2|| : 4.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.968378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.065279 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.152735 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.071089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1872 % Double Excitation Contribution : 4.8128 % ||T1||/||T2|| : 4.4472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.961192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.076591 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.051993 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.096577 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064734 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.052208 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.053717 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.049306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195128 Printed all double excitations greater than 0.043876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3707 % Double Excitation Contribution : 2.6293 % ||T1||/||T2|| : 6.0855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 7 | | -0.249262 | | 3 1 | 2 3 | 12 | | 0.944329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.036708 | | 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.051189 | | 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.042297 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.038575 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.034315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.032430 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= 0.605405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470423 12.800854 2 0.605322 16.471656 Converged root to diff. 0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.636335087156766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2316 % Double Excitation Contribution : 4.7684 % ||T1||/||T2|| : 4.4689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.968591 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.064742 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.152239 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2721 % Double Excitation Contribution : 4.7279 % ||T1||/||T2|| : 4.4890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.961643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.075371 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.051636 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.095242 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064024 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.052001 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.053053 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.049096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043488 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470405 12.800379 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.771252035523986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2493 % Double Excitation Contribution : 4.7507 % ||T1||/||T2|| : 4.4777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.968681 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.064478 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.151991 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195192 Printed all double excitations greater than 0.043592 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.789348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4196145537 11.4182928411 2 0.5968499728 16.2411139246 3 0.7885841910 21.4584674032 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.822042782694538 @@ 3 2 -107.644807363638961 @@ 3 3 -107.453073145404915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2744 % Double Excitation Contribution (+/-): 0.0890 % / 0.6366 % ||T1||/||T2|| : 11.6971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.984733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047898 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024593 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019991 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3922 % Double Excitation Contribution (+/-): 0.4060 % / 1.2018 % ||T1||/||T2|| : 7.8229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.976435 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.038702 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.028142 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.049164 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.027170 | | 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | 0.027040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2761 % Double Excitation Contribution (+/-): 0.1261 % / 0.5978 % ||T1||/||T2|| : 11.7107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.955738 | | 3 1 | 3 3 | 13 | | 0.236607 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.026983 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.026146 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025969 | | 1 1 3 1 | 7 7 1 2 | 24 18 | (-) 500 | 0.017235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017017 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= 0.788584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419614 11.418278 2 0.596848 16.241058 3 0.788584 21.458472 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.453072984889673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2744 % Double Excitation Contribution (+/-): 0.0890 % / 0.6366 % ||T1||/||T2|| : 11.6971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.984733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047898 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024593 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019991 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3922 % Double Excitation Contribution (+/-): 0.4060 % / 1.2018 % ||T1||/||T2|| : 7.8229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.976435 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.038702 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.028142 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.049164 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.027170 | | 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | 0.027040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2761 % Double Excitation Contribution (+/-): 0.1261 % / 0.5978 % ||T1||/||T2|| : 11.7107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.955738 | | 3 1 | 3 3 | 13 | | 0.236607 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.026983 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.026146 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025969 | | 1 1 3 1 | 7 7 1 2 | 24 18 | (-) 500 | 0.017235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017017 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= 0.596848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419561 11.416842 2 0.596769 16.238923 Converged root to diff. 0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.644887883903294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2786 % Double Excitation Contribution (+/-): 0.0884 % / 0.6331 % ||T1||/||T2|| : 11.7308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.984758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047772 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024560 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019933 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4140 % Double Excitation Contribution (+/-): 0.4003 % / 1.1857 % ||T1||/||T2|| : 7.8773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.976570 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.038239 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.028000 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | 0.048648 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.026914 | | 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | 0.026683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025187 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419519 11.415689 Converged root to diff. 0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.822138464869127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2819 % Double Excitation Contribution (+/-): 0.0879 % / 0.6302 % ||T1||/||T2|| : 11.7584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.984775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.047671 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024533 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019887 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016948 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 1.167874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0543138496 28.6893392400 2 1.0827283393 29.4625368353 3 1.1114939712 30.2452894980 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.187343486780151 @@ 4 2 -107.158928997120853 @@ 4 3 -107.130163365183492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.2975 % Double Excitation Contribution : 47.7025 % ||T1||/||T2|| : 1.0471 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 | 12 | | 0.502801 | | 3 2 | 1 1 | 7 | | 0.502801 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.158440 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.158440 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.589520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.144634 Printed all double excitations greater than 0.138134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0485 % Double Excitation Contribution : 5.9515 % ||T1||/||T2|| : 3.9752 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 | 12 | | 0.680365 | | 3 2 | 1 1 | 7 | | -0.680365 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.060734 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.060734 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.076423 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.076423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.193957 Printed all double excitations greater than 0.048791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.0597 % Double Excitation Contribution : 59.9403 % ||T1||/||T2|| : 0.8175 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 | 12 | | 0.438347 | | 3 2 | 1 1 | 7 | | 0.438347 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.350985 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.350985 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.545515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.126586 Printed all double excitations greater than 0.154842 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= 1.111494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.054901 28.705314 2 1.082743 29.462945 3 1.112427 30.270679 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= 1.112427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.054892 28.705071 2 1.082744 29.462969 3 1.112412 30.270275 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.129245153393583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.3695 % Double Excitation Contribution : 46.6305 % ||T1||/||T2|| : 1.0698 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 | 12 | | 0.508104 | | 3 2 | 1 1 | 7 | | 0.508104 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.154432 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.154432 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.582748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.146109 Printed all double excitations greater than 0.136573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0980 % Double Excitation Contribution : 5.9020 % ||T1||/||T2|| : 3.9929 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 | 12 | | 0.680543 | | 3 2 | 1 1 | 7 | | -0.680543 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.060564 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.060564 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.076225 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.076225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194008 Printed all double excitations greater than 0.048588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3042 % Double Excitation Contribution : 60.6958 % ||T1||/||T2|| : 0.8047 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 | 12 | | 0.433786 | | 3 2 | 1 1 | 7 | | 0.433786 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.347066 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.347066 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.557288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.125386 Printed all double excitations greater than 0.155815 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= 1.082744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.055183 28.712986 2 1.082750 29.463138 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.158906901828360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.9240 % Double Excitation Contribution : 46.0760 % ||T1||/||T2|| : 1.0818 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 | 12 | | 0.510820 | | 3 2 | 1 1 | 7 | | 0.510820 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.152499 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.152499 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.579112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.146866 Printed all double excitations greater than 0.135759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1205 % Double Excitation Contribution : 5.8795 % ||T1||/||T2|| : 4.0010 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 | 12 | | 0.680623 | | 3 2 | 1 1 | 7 | | -0.680623 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.060499 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.060499 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.076118 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.076118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194031 Printed all double excitations greater than 0.048495 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.055183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.055445 28.720125 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.055445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.055443 28.720061 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.186214479554863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4205 % Double Excitation Contribution : 45.5795 % ||T1||/||T2|| : 1.0927 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 | 12 | | 0.513241 | | 3 2 | 1 1 | 7 | | 0.513241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.150645 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.150645 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.575898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.147541 Printed all double excitations greater than 0.135025 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 1.138063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0329169035 28.1070987192 2 1.0664210956 29.0187941609 3 1.0705955382 29.1323865228 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.208740432864360 @@ 4 2 -107.175236240845152 @@ 4 3 -107.171061798227456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.3462 % Double Excitation Contribution (+/-): 2.9225 % / 46.7313 % ||T1||/||T2|| : 1.0069 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 | 12 | | -0.497346 | | 3 2 | 1 1 | 7 | | 0.497346 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.234324 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.155446 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.234324 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.557706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.141910 Printed all double excitations greater than 0.140931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0803 % Double Excitation Contribution (+/-): 0.3957 % / 1.5240 % ||T1||/||T2|| : 7.1479 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 | 12 | | 0.689029 | | 3 2 | 1 1 | 7 | | 0.689029 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.033533 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.033533 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.038865 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.038865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198071 Printed all double excitations greater than 0.027711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.1279 % Double Excitation Contribution (+/-): 20.7228 % / 19.1493 % ||T1||/||T2|| : 1.2280 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 | 12 | | -0.543387 | | 3 2 | 1 1 | 7 | | 0.543387 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.270283 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.430008 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.270283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.155084 Printed all double excitations greater than 0.126289 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= 1.070596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.034253 28.143465 2 1.066416 29.018656 3 1.072384 29.181050 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= 1.072384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.034224 28.142675 2 1.066420 29.018769 3 1.072350 29.180132 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.169307172993626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.0624 % Double Excitation Contribution (+/-): 2.6803 % / 45.2573 % ||T1||/||T2|| : 1.0421 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 | 12 | | -0.505748 | | 3 2 | 1 1 | 7 | | 0.505748 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.226581 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.147863 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.226581 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.551528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.144309 Printed all double excitations greater than 0.138474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1188 % Double Excitation Contribution (+/-): 0.3938 % / 1.4874 % ||T1||/||T2|| : 7.2220 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 | 12 | | 0.689157 | | 3 2 | 1 1 | 7 | | 0.689157 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.031495 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.031495 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.038741 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.038741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198110 Printed all double excitations greater than 0.027431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8799 % Double Excitation Contribution (+/-): 20.1259 % / 18.9942 % ||T1||/||T2|| : 1.2475 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 | 12 | | -0.546773 | | 3 2 | 1 1 | 7 | | 0.546773 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.272282 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.423409 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.272282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.156051 Printed all double excitations greater than 0.125092 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= 1.066420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.034335 28.145678 2 1.066413 29.018573 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.175244355895188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.2014 % Double Excitation Contribution (+/-): 2.6658 % / 45.1328 % ||T1||/||T2|| : 1.0450 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 | 12 | | -0.506423 | | 3 2 | 1 1 | 7 | | 0.506423 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.225942 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.147391 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.225942 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.550982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.144501 Printed all double excitations greater than 0.138273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1192 % Double Excitation Contribution (+/-): 0.3936 % / 1.4872 % ||T1||/||T2|| : 7.2228 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 | 12 | | 0.689159 | | 3 2 | 1 1 | 7 | | 0.689159 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.031489 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.031489 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.038733 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.038733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198110 Printed all double excitations greater than 0.027428 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.034335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.034932 28.161935 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.034932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.034926 28.161775 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.206731099056896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.0081 % Double Excitation Contribution (+/-): 2.5513 % / 44.4406 % ||T1||/||T2|| : 1.0621 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 | 12 | | -0.510320 | | 3 2 | 1 1 | 7 | | 0.510320 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.222275 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.143657 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.222275 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.548022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.145613 Printed all double excitations greater than 0.137101 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.0240974021 Total MP2 energy: -108.2231990822 Total CC2 energy: -108.2240596320 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5303985 | 14.43288 | 116409.016 | 97.65 | | ^1A1 | 2 | 0.6413756 | 17.45272 | 140765.664 | 97.05 | | ^1A1 | 3 | 0.7428929 | 20.21514 | 163046.148 | 98.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5132410 | 13.96600 | 112643.383 | 99.39 | | ^3A1 | 2 | 0.5915799 | 16.09771 | 129836.772 | 99.78 | | ^3A1 | 3 | 0.6002527 | 16.33371 | 131740.241 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4764831 | 12.96576 | 104575.953 | 97.56 | | ^1B1 | 2 | 0.6033184 | 16.41713 | 132413.086 | 96.75 | | ^1B1 | 3 | 0.8567803 | 23.31418 | 188041.534 | 98.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4201193 | 11.43203 | 92205.537 | 99.61 | | ^3B1 | 2 | 0.5951989 | 16.19619 | 130631.054 | 98.87 | | ^3B1 | 3 | 0.7918484 | 21.54729 | 173790.634 | 99.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4764831 | 12.96576 | 104575.953 | 97.56 | | ^1B2 | 2 | 0.6033184 | 16.41713 | 132413.086 | 96.75 | | ^1B2 | 3 | 0.8567803 | 23.31418 | 188041.534 | 98.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4201193 | 11.43203 | 92205.537 | 99.61 | | ^3B2 | 2 | 0.5951989 | 16.19619 | 130631.054 | 98.87 | | ^3B2 | 3 | 0.7918484 | 21.54729 | 173790.634 | 99.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 1.0838236 | 29.49234 | 237871.779 | 96.68 | | ^1A2 | 2 | 1.0876789 | 29.59725 | 238717.913 | 97.01 | | ^1A2 | 3 | 1.3272269 | 36.11568 | 291292.629 | 96.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 1.0696733 | 29.10729 | 234766.158 | 99.01 | | ^3A2 | 2 | 1.0874298 | 29.59047 | 238663.263 | 98.84 | | ^3A2 | 3 | 1.2839804 | 34.93888 | 281801.123 | 99.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.6936611229 2 ^1A1 -107.5826840698 3 ^1A1 -107.4811667122 1 ^3A1 -107.7108186097 2 ^3A1 -107.6324797661 3 ^3A1 -107.6238069224 1 ^1B1 -107.7475765268 2 ^1B1 -107.6207412163 3 ^1B1 -107.3672793536 1 ^3B1 -107.8039402894 2 ^3B1 -107.6288607513 3 ^3B1 -107.4322112306 1 ^1B2 -107.7475765268 2 ^1B2 -107.6207412163 3 ^1B2 -107.3672793536 1 ^3B2 -107.8039402894 2 ^3B2 -107.6288607513 3 ^3B2 -107.4322112306 1 ^1A2 -107.1402360498 2 ^1A2 -107.1363807782 3 ^1A2 -106.8968327471 1 ^3A2 -107.1543862982 2 ^3A2 -107.1366297832 3 ^3A2 -106.9400792293 Total SCF energy: -108.0240974021 Total RSTAR energy: -108.2240596320 Total CCSD energy: -108.2384891354 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5261205 | 14.31647 | 115470.093 | 96.33 | | ^1A1 | 2 | 0.6403029 | 17.42353 | 140530.233 | 96.41 | | ^1A1 | 3 | 0.7371804 | 20.05970 | 161792.403 | 97.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5103512 | 13.88736 | 112009.146 | 99.09 | | ^3A1 | 2 | 0.5927193 | 16.12871 | 130086.851 | 99.64 | | ^3A1 | 3 | 0.5988942 | 16.29674 | 131442.073 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4697102 | 12.78146 | 103089.463 | 95.68 | | ^1B1 | 2 | 0.6042221 | 16.44172 | 132611.427 | 96.21 | | ^1B1 | 3 | 0.8541621 | 23.24293 | 187466.903 | 97.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4181505 | 11.37845 | 91773.433 | 99.34 | | ^3B1 | 2 | 0.5954859 | 16.20400 | 130694.047 | 98.73 | | ^3B1 | 3 | 0.7893477 | 21.47924 | 173241.798 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4697102 | 12.78146 | 103089.463 | 95.68 | | ^1B2 | 2 | 0.6042221 | 16.44172 | 132611.427 | 96.21 | | ^1B2 | 3 | 0.8541621 | 23.24293 | 187466.903 | 97.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4181505 | 11.37845 | 91773.433 | 99.34 | | ^3B2 | 2 | 0.5954859 | 16.20400 | 130694.047 | 98.73 | | ^3B2 | 3 | 0.7893477 | 21.47924 | 173241.798 | 99.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 1.0702716 | 29.12357 | 234897.457 | 85.32 | | ^1A2 | 2 | 1.0826842 | 29.46134 | 237621.724 | 95.49 | | ^1A2 | 3 | 1.1678739 | 31.77947 | 256318.695 | 14.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 1.0655415 | 28.99486 | 233859.320 | 98.67 | | ^3A2 | 2 | 1.0671795 | 29.03943 | 234218.834 | 91.93 | | ^3A2 | 3 | 1.1380630 | 30.96827 | 249775.952 | 45.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.7123686757 2 ^1A1 -107.5981862734 3 ^1A1 -107.5013086988 1 ^3A1 -107.7281379100 2 ^3A1 -107.6457698254 3 ^3A1 -107.6395949786 1 ^1B1 -107.7687789755 2 ^1B1 -107.6342670100 3 ^1B1 -107.3843270670 1 ^3B1 -107.8203386038 2 ^3B1 -107.6430032364 3 ^3B1 -107.4491414184 1 ^1B2 -107.7687789755 2 ^1B2 -107.6342670100 3 ^1B2 -107.3843270670 1 ^3B2 -107.8203386038 2 ^3B2 -107.6430032364 3 ^3B2 -107.4491414184 1 ^1A2 -107.1682175610 2 ^1A2 -107.1558048864 3 ^1A2 -107.0706152188 1 ^3A2 -107.1729476615 2 ^3A2 -107.1713095935 3 ^3A2 -107.1004261475 Total SCF energy: -108.0240974021 Total RSTAR energy: -108.2384891354 Total CC3 energy: -108.2416573364 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5271553 | 14.34463 | 115697.221 | 95.83 | | ^1A1 | 2 | 0.6410876 | 17.44488 | 140702.457 | 95.59 | | ^1A1 | 3 | 0.7363572 | 20.03730 | 161611.722 | 96.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5117145 | 13.92446 | 112308.358 | 98.98 | | ^3A1 | 2 | 0.5939625 | 16.16254 | 130359.694 | 99.61 | | ^3A1 | 3 | 0.6007746 | 16.34791 | 131854.788 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4704053 | 12.80038 | 103242.029 | 95.25 | | ^1B1 | 2 | 0.6053222 | 16.47166 | 132852.876 | 95.27 | | ^1B1 | 3 | 0.8538752 | 23.23513 | 187403.938 | 97.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4195189 | 11.41569 | 92073.749 | 99.28 | | ^3B1 | 2 | 0.5967695 | 16.23892 | 130975.754 | 98.41 | | ^3B1 | 3 | 0.7885844 | 21.45847 | 173074.258 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4704053 | 12.80038 | 103242.029 | 95.25 | | ^1B2 | 2 | 0.6053222 | 16.47166 | 132852.876 | 95.27 | | ^1B2 | 3 | 0.8538752 | 23.23513 | 187403.938 | 97.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4195189 | 11.41569 | 92073.749 | 99.28 | | ^3B2 | 2 | 0.5967695 | 16.23892 | 130975.754 | 98.41 | | ^3B2 | 3 | 0.7885844 | 21.45847 | 173074.258 | 99.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 1.0554429 | 28.72006 | 231642.930 | 54.42 | | ^1A2 | 2 | 1.0827504 | 29.46314 | 237636.250 | 94.12 | | ^1A2 | 3 | 1.1124122 | 30.27028 | 244146.252 | 39.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 1.0349262 | 28.16178 | 227140.052 | 53.01 | | ^3A2 | 2 | 1.0664130 | 29.01857 | 234050.594 | 98.12 | | ^3A2 | 3 | 1.0723502 | 29.18013 | 235353.655 | 60.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.7145020037 2 ^1A1 -107.6005697655 3 ^1A1 -107.5053001427 1 ^3A1 -107.7299428012 2 ^3A1 -107.6476948630 3 ^3A1 -107.6408827133 1 ^1B1 -107.7712520355 2 ^1B1 -107.6363350872 3 ^1B1 -107.3877821579 1 ^3B1 -107.8221384649 2 ^3B1 -107.6448878839 3 ^3B1 -107.4530729849 1 ^1B2 -107.7712520355 2 ^1B2 -107.6363350872 3 ^1B2 -107.3877821579 1 ^3B2 -107.8221384649 2 ^3B2 -107.6448878839 3 ^3B2 -107.4530729849 1 ^1A2 -107.1862144796 2 ^1A2 -107.1589069018 3 ^1A2 -107.1292451534 1 ^3A2 -107.2067310991 2 ^3A2 -107.1752443559 3 ^3A2 -107.1693071730 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 687.417 105.102 Date and time (Linux) : Wed Oct 9 14:40:43 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 minutes 28 seconds Total wall time used in DALTON: 1 minute 45 seconds Date and time (Linux) : Wed Oct 9 14:40:43 2019 Host name : nazare079.cluster