From 9519a592d1c137d8b93f1d72c466a10eea9c3aa8 Mon Sep 17 00:00:00 2001 From: Eric Berquist Date: Sat, 5 Jul 2025 17:23:21 -0400 Subject: [PATCH] ORCA: singly-excited state calculation with over 1000 MOs --- ORCA/ORCA6.1/1509.in | 8 + ORCA/ORCA6.1/1509.out | 4587 +++++++++++++++++++++++++++++++++++++++++ ORCA/ORCA6.1/1509.xyz | 819 ++++++++ regressionfiles.yaml | 1 + 4 files changed, 5415 insertions(+) create mode 100644 ORCA/ORCA6.1/1509.in create mode 100644 ORCA/ORCA6.1/1509.out create mode 100644 ORCA/ORCA6.1/1509.xyz diff --git a/ORCA/ORCA6.1/1509.in b/ORCA/ORCA6.1/1509.in new file mode 100644 index 0000000..00128e6 --- /dev/null +++ b/ORCA/ORCA6.1/1509.in @@ -0,0 +1,8 @@ +! zindo/s SP noautostart miniprint noprintmos +%maxcore 40000 + +%tddft +nroots 50 +end + +* xyzfile 0 1 1509.xyz diff --git a/ORCA/ORCA6.1/1509.out b/ORCA/ORCA6.1/1509.out new file mode 100644 index 0000000..dd48be7 --- /dev/null +++ b/ORCA/ORCA6.1/1509.out @@ -0,0 +1,4587 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED + Core in use : Zen + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Tue Sep 29 16:58:10 2026 + * Host name: meyeri + * Process ID: 2562389 + * Working dir.: /home/eric/data/cclib/calculations/1509/zeo_clean + *********************************** + +NOTE: MaxCore=40000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS + => If you want to overwrite this, your respective input block should be placed after the MaxCore statement + + +*************************************** +The coordinates will be read from file: zeo_clean.xyz +*************************************** + + +leaving +================================================================================ + +----- Orbital basis set information ----- +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Direct SCF is incompatible with Method<>HF and Method<>DFT + ===> : conventional SCF is chosen + +WARNING: The NDO methods need Guess=HUECKEL or Guess=HCORE or Guess=MOREAD + ===> : Guess is set to Hueckel + +WARNING: The NDO methods need %rel::SOCType==1 + ===> : %rel::SOCType is set to 1 + +WARNING: The NDO methods cannot have frozencore=1 + ===> : %method FrozenCore=0 end + +WARNING: CIS/ROCIS methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_zindos_lessprint.in +| 1> ! zindo/s SP noautostart miniprint noprintmos +| 2> %maxcore 40000 +| 3> +| 4> %tddft +| 5> nroots 50 +| 6> end +| 7> +| 8> * xyzfile 0 1 zeo_clean.xyz +| 9> +| 10> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + H 11.914196 15.824289 8.322765 + Al 11.050646 13.748989 8.225677 + O 10.956939 15.544243 8.325056 + O 12.680506 13.789104 8.690966 + O 10.789834 13.295247 6.638718 + O 9.936927 13.097568 9.314528 + Si 9.723309 16.666465 8.718846 + Si 13.889989 12.682468 8.824661 + Si 9.758592 12.402260 10.797928 + Si 9.787084 12.377210 5.726424 + O 8.208110 16.147260 8.555980 + Si 6.928920 15.276260 8.801840 + O 10.099860 17.770800 7.677860 + Si 9.768630 18.262050 6.182080 + O 10.099860 17.074000 10.196860 + Si 9.768630 18.262050 11.220080 + O 15.163940 13.548190 8.601830 + Si 16.706440 13.743300 8.287960 + O 13.858420 11.412500 7.808340 + Si 13.858420 10.858540 6.282840 + O 13.858420 12.088400 10.301150 + Si 13.858420 10.858540 11.320840 + O 10.099860 10.821960 10.904700 + Si 11.018710 9.552040 11.220080 + O 10.677780 13.213730 11.859900 + Si 11.010400 13.743300 13.325960 + O 8.234440 12.586610 11.120830 + Si 6.928920 13.480250 11.338470 + O 10.109560 12.921070 4.302900 + Si 11.010400 13.743300 3.249960 + O 10.099860 10.821960 5.866700 + Si 11.018710 9.552040 6.182080 + O 8.234440 12.586610 6.082830 + Si 6.928920 13.480250 6.300470 + O 12.579230 9.987540 6.036980 + O 6.928920 14.046400 7.782150 + O 12.579230 9.987540 11.074980 + O 6.928920 14.722300 10.327340 + H 10.677780 13.213730 1.783900 + H 1.278610 7.437260 3.517980 + O 3.757980 6.602840 3.347700 + H 3.748280 4.503730 1.783900 + Si 11.018710 9.552040 1.144080 + O 8.208110 16.147260 3.517980 + O 10.687480 15.312840 3.347700 + H 10.099860 17.074000 0.120860 + Si 9.768630 16.582750 3.663080 + O 12.579230 9.987540 0.998980 + O 12.552900 13.548190 3.563830 + H 10.099860 10.821960 0.828700 + O 10.687480 9.060800 2.639860 + Si 2.839130 7.872760 3.663080 + Si 4.080900 5.033300 3.249960 + O 5.623400 4.838190 3.563830 + O 3.180060 4.211070 4.302900 + Si 4.089210 16.582750 3.663080 + Si 2.847440 13.743300 3.249960 + H 1.304940 13.548190 3.563830 + O 3.748280 12.921070 4.302900 + Si 11.018710 7.872760 3.663080 + Si 9.776940 5.033300 3.249960 + O 8.234440 4.838190 3.563830 + O 10.677780 4.211070 4.302900 + O 12.579230 7.437260 3.517980 + O 10.099860 6.602840 3.347700 + H 10.687480 8.364000 0.120860 + H 10.109560 4.503730 1.783900 + O 5.649730 16.147260 3.517980 + O 3.170360 15.312840 3.347700 + H 3.757980 17.074000 0.120860 + H 3.180060 13.213730 1.783900 + Si 6.928920 15.276260 3.763840 + Si 6.928920 3.944550 3.781470 + Si 2.847440 3.681500 5.768960 + H 1.278610 7.437260 8.555980 + H 1.304940 3.876610 6.082830 + O 3.757980 6.602840 8.385700 + O 3.170360 8.364000 5.158860 + O 3.748280 4.503730 6.821900 + O 10.099860 17.074000 5.158860 + O 10.687480 9.060800 7.677860 + Si 2.839130 7.872760 8.701080 + Si 4.080900 5.033300 8.287960 + H 5.649730 1.277540 6.036980 + O 5.623400 4.838190 8.601830 + H 3.170360 2.111960 5.866700 + O 3.180060 4.211070 9.340900 + Si 4.089210 16.582750 8.701080 + Si 2.847440 13.743300 8.287960 + H 1.278610 9.987540 6.036980 + H 1.304940 13.548190 8.601830 + O 3.757980 10.821960 5.866700 + O 3.170360 9.060800 7.677860 + O 3.748280 12.921070 9.340900 + Si 11.018710 7.872760 8.701080 + Si 9.776940 5.033300 8.287960 + H 8.208110 1.277540 6.036980 + O 8.234440 4.838190 8.601830 + H 10.687480 2.111960 5.866700 + O 10.677780 4.211070 9.340900 + Si 11.010400 3.681500 5.768960 + O 12.579230 7.437260 8.555980 + O 12.552900 3.876610 6.082830 + O 10.099860 6.602840 8.385700 + O 10.687480 8.364000 5.158860 + O 10.109560 4.503730 6.821900 + Si 2.839130 9.552040 6.182080 + Si 4.080900 12.391500 5.768960 + O 5.649730 16.147260 8.555980 + O 5.623400 12.586610 6.082830 + O 3.170360 15.312840 8.385700 + O 3.757980 17.074000 5.158860 + O 3.180060 13.213730 6.821900 + O 6.928920 14.722300 5.289340 + Si 6.928920 3.944550 8.819470 + Si 6.928920 2.148540 6.282840 + O 6.928920 3.378400 5.263150 + O 6.928920 2.702500 7.808340 + O 15.137610 7.437260 3.517980 + O 17.616980 6.602840 3.347700 + H 17.029360 8.364000 0.120860 + H 17.607280 4.503730 1.783900 + O 22.067110 16.147260 3.517980 + O 24.546480 15.312840 3.347700 + H 23.958860 17.074000 0.120860 + H 24.536780 13.213730 1.783900 + Si 23.627630 16.582750 3.663080 + Si 24.869400 13.743300 3.249960 + H 26.411900 13.548190 3.563830 + O 23.968560 12.921070 4.302900 + Si 16.698130 7.872760 3.663080 + Si 17.939900 5.033300 3.249960 + O 19.482400 4.838190 3.563830 + O 17.039060 4.211070 4.302900 + Si 17.948210 16.582750 3.663080 + Si 16.706440 13.743300 3.249960 + O 15.137610 9.987540 0.998980 + O 15.163940 13.548190 3.563830 + H 17.616980 10.821960 0.828700 + O 17.029360 9.060800 2.639860 + O 17.607280 12.921070 4.302900 + Si 24.877710 7.872760 3.663080 + Si 23.635940 5.033300 3.249960 + O 22.093440 4.838190 3.563830 + O 24.536780 4.211070 4.302900 + H 26.438230 7.437260 3.517980 + O 23.958860 6.602840 3.347700 + H 23.968560 4.503730 1.783900 + Si 16.698130 9.552040 1.144080 + O 19.508730 16.147260 3.517980 + O 17.029360 15.312840 3.347700 + H 17.616980 17.074000 0.120860 + H 17.039060 13.213730 1.783900 + Si 13.858420 6.566260 3.763840 + Si 20.787920 15.276260 3.763840 + Si 13.858420 12.654550 3.781470 + Si 13.858420 10.858540 1.244840 + H 13.858420 12.088400 0.225150 + O 13.858420 11.412500 2.770340 + Si 20.787920 3.944550 3.781470 + Si 16.706440 3.681500 5.768960 + O 15.137610 7.437260 8.555980 + O 15.163940 3.876610 6.082830 + O 17.616980 6.602840 8.385700 + O 17.029360 8.364000 5.158860 + O 17.607280 4.503730 6.821900 + Si 24.877710 9.552040 6.182080 + Si 23.635940 12.391500 5.768960 + O 22.067110 16.147260 8.555980 + O 22.093440 12.586610 6.082830 + O 24.546480 15.312840 8.385700 + O 23.958860 17.074000 5.158860 + O 24.536780 13.213730 6.821900 + Si 23.627630 16.582750 8.701080 + Si 24.869400 13.743300 8.287960 + H 26.438230 9.987540 6.036980 + H 26.411900 13.548190 8.601830 + O 23.958860 10.821960 5.866700 + O 24.546480 9.060800 7.677860 + O 23.968560 12.921070 9.340900 + Si 16.698130 7.872760 8.701080 + Si 17.939900 5.033300 8.287960 + H 19.508730 1.277540 6.036980 + O 19.482400 4.838190 8.601830 + H 17.029360 2.111960 5.866700 + O 17.039060 4.211070 9.340900 + Si 17.948210 16.582750 8.701080 + O 15.137610 9.987540 6.036980 + O 17.616980 10.821960 5.866700 + O 17.029360 9.060800 7.677860 + O 17.607280 12.921070 9.340900 + Si 24.877710 7.872760 8.701080 + Si 23.635940 5.033300 8.287960 + H 22.067110 1.277540 6.036980 + O 22.093440 4.838190 8.601830 + H 24.546480 2.111960 5.866700 + O 24.536780 4.211070 9.340900 + Si 24.869400 3.681500 5.768960 + H 26.438230 7.437260 8.555980 + H 26.411900 3.876610 6.082830 + O 23.958860 6.602840 8.385700 + O 24.546480 8.364000 5.158860 + O 23.968560 4.503730 6.821900 + Si 16.698130 9.552040 6.182080 + Si 17.939900 12.391500 5.768960 + O 19.508730 16.147260 8.555980 + O 19.482400 12.586610 6.082830 + O 17.029360 15.312840 8.385700 + O 17.616980 17.074000 5.158860 + O 17.039060 13.213730 6.821900 + Si 13.858420 4.770250 6.300470 + Si 13.858420 6.566260 8.801840 + O 13.858420 5.336400 7.782150 + O 13.858420 6.012300 5.289340 + Si 20.787920 13.480250 6.300470 + Si 20.787920 15.276260 8.801840 + O 20.787920 14.046400 7.782150 + O 20.787920 14.722300 5.289340 + O 13.858420 12.088400 5.263150 + Si 20.787920 3.944550 8.819470 + Si 20.787920 2.148540 6.282840 + O 20.787920 3.378400 5.263150 + O 20.787920 2.702500 7.808340 + Si 4.089210 18.262050 1.144080 + H 1.278610 24.857260 3.517980 + O 3.757980 24.022840 3.347700 + H 3.748280 21.923730 1.783900 + Si 11.018710 26.972040 1.144080 + H 10.687480 32.732840 3.347700 + H 10.677780 30.633730 1.783900 + Si 11.010400 31.163300 3.249960 + O 12.579230 27.407540 0.998980 + O 12.552900 30.968190 3.563830 + H 10.099860 28.241960 0.828700 + O 10.687480 26.480800 2.639860 + O 10.109560 30.341070 4.302900 + Si 2.839130 25.292760 3.663080 + Si 4.080900 22.453300 3.249960 + O 5.649730 18.697540 0.998980 + O 5.623400 22.258190 3.563830 + H 3.170360 19.531960 0.828700 + O 3.757980 17.770800 2.639860 + O 3.180060 21.631070 4.302900 + Si 11.018710 25.292760 3.663080 + Si 9.776940 22.453300 3.249960 + O 8.208110 18.697540 0.998980 + O 8.234440 22.258190 3.563830 + H 10.687480 19.531960 0.828700 + O 10.099860 17.770800 2.639860 + O 10.677780 21.631070 4.302900 + Si 9.768630 18.262050 1.144080 + O 12.579230 24.857260 3.517980 + O 10.099860 24.022840 3.347700 + H 10.687480 25.784000 0.120860 + H 10.109560 21.923730 1.783900 + Si 6.928920 21.364550 3.781470 + Si 6.928920 19.568540 1.244840 + H 6.928920 20.798400 0.225150 + O 6.928920 20.122500 2.770340 + Si 4.089210 18.262050 6.182080 + Si 2.847440 21.101500 5.768960 + H 1.278610 24.857260 8.555980 + H 1.304940 21.296610 6.082830 + O 3.757980 24.022840 8.385700 + O 3.170360 25.784000 5.158860 + O 3.748280 21.923730 6.821900 + Si 11.018710 26.972040 6.182080 + Si 9.776940 29.811500 5.768960 + H 8.208110 33.567270 8.555980 + O 8.234440 30.006610 6.082830 + H 10.687480 32.732840 8.385700 + O 10.677780 30.633730 6.821900 + Si 11.010400 31.163300 8.287960 + O 12.579230 27.407540 6.036980 + O 12.552900 30.968190 8.601830 + O 10.099860 28.241960 5.866700 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4.770250 11.338470 + Si 13.858420 6.566260 13.839840 + O 13.858420 5.336400 12.820150 + O 13.858420 6.012300 10.327340 + Si 20.787920 13.480250 11.338470 + Si 20.787920 15.276260 13.839840 + O 20.787920 14.046400 12.820150 + O 20.787920 14.722300 10.327340 + Si 13.858420 12.654550 13.857470 + O 13.858420 11.412500 12.846340 + Si 20.787920 3.944550 13.857470 + Si 20.787920 2.148540 11.320840 + O 20.787920 3.378400 10.301150 + O 20.787920 2.702500 12.846340 + Si 16.706440 3.681500 15.844960 + O 15.163940 3.876610 16.158830 + O 17.029360 8.364000 15.234860 + Si 24.877710 9.552040 16.258080 + Si 23.635940 12.391500 15.844960 + O 22.093440 12.586610 16.158830 + O 23.958860 17.074000 15.234860 + H 26.438230 9.987540 16.112980 + O 23.958860 10.821960 15.942700 + H 24.546480 9.060800 17.753860 + H 17.029360 2.111960 15.942700 + O 15.137610 9.987540 16.112980 + O 17.616980 10.821960 15.942700 + H 17.029360 9.060800 17.753860 + O 24.546480 8.364000 15.234860 + Si 16.698130 9.552040 16.258080 + 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26.480800 12.715860 + O 10.109560 30.341070 14.378900 + Si 2.839130 25.292760 13.739080 + Si 4.080900 22.453300 13.325960 + O 5.649730 18.697540 11.074980 + O 5.623400 22.258190 13.639830 + O 3.170360 19.531960 10.904700 + O 3.757980 17.770800 12.715860 + O 3.180060 21.631070 14.378900 + Si 2.847440 31.163300 13.325960 + H 1.278610 27.407540 11.074980 + H 1.304940 30.968190 13.639830 + O 3.757980 28.241960 10.904700 + O 3.170360 26.480800 12.715860 + O 3.748280 30.341070 14.378900 + Si 11.018710 25.292760 13.739080 + Si 9.776940 22.453300 13.325960 + O 8.208110 18.697540 11.074980 + O 8.234440 22.258190 13.639830 + O 10.687480 19.531960 10.904700 + O 10.099860 17.770800 12.715860 + O 10.677780 21.631070 14.378900 + Si 11.010400 21.101500 10.806960 + O 12.579230 24.857260 13.593980 + O 12.552900 21.296610 11.120830 + O 10.099860 24.022840 13.423700 + O 10.687480 25.784000 10.196860 + O 10.109560 21.923730 11.859900 + Si 2.839130 26.972040 11.220080 + Si 4.080900 29.811500 10.806960 + H 5.649730 33.567270 13.593980 + O 5.623400 30.006610 11.120830 + H 3.170360 32.732840 13.423700 + O 3.180060 30.633730 11.859900 + Si 6.928920 30.900250 11.338470 + Si 6.928920 32.696260 13.839840 + O 6.928920 31.466400 12.820150 + O 6.928920 32.142300 10.327340 + Si 6.928920 21.364550 13.857470 + Si 6.928920 19.568540 11.320840 + O 6.928920 20.798400 10.301150 + O 6.928920 20.122500 12.846340 + Si 4.089210 18.262050 16.258080 + Si 2.847440 21.101500 15.844960 + H 1.304940 21.296610 16.158830 + O 3.170360 25.784000 15.234860 + Si 11.018710 26.972040 16.258080 + Si 9.776940 29.811500 15.844960 + O 8.234440 30.006610 16.158830 + O 12.579230 27.407540 16.112980 + O 10.099860 28.241960 15.942700 + H 10.687480 26.480800 17.753860 + O 5.649730 18.697540 16.112980 + O 3.170360 19.531960 15.942700 + H 3.757980 17.770800 17.753860 + H 1.278610 27.407540 16.112980 + O 3.757980 28.241960 15.942700 + H 3.170360 26.480800 17.753860 + O 8.208110 18.697540 16.112980 + O 10.687480 19.531960 15.942700 + H 10.099860 17.770800 17.753860 + Si 9.768630 18.262050 16.258080 + Si 11.010400 21.101500 15.844960 + O 12.552900 21.296610 16.158830 + O 10.687480 25.784000 15.234860 + Si 2.839130 26.972040 16.258080 + Si 4.080900 29.811500 15.844960 + O 5.623400 30.006610 16.158830 + Si 6.928920 30.900250 16.376470 + H 6.928920 31.466400 17.858150 + O 6.928920 32.142300 15.365340 + Si 6.928920 19.568540 16.358840 + O 6.928920 20.798400 15.339150 + H 6.928920 20.122500 17.884340 + Si 17.948210 18.262050 11.220080 + Si 16.706440 21.101500 10.806960 + O 15.137610 24.857260 13.593980 + O 15.163940 21.296610 11.120830 + O 17.616980 24.022840 13.423700 + O 17.029360 25.784000 10.196860 + O 17.607280 21.923730 11.859900 + Si 24.877710 26.972040 11.220080 + Si 23.635940 29.811500 10.806960 + H 22.067110 33.567270 13.593980 + O 22.093440 30.006610 11.120830 + H 24.546480 32.732840 13.423700 + O 24.536780 30.633730 11.859900 + Si 24.869400 31.163300 13.325960 + H 26.438230 27.407540 11.074980 + H 26.411900 30.968190 13.639830 + O 23.958860 28.241960 10.904700 + O 24.546480 26.480800 12.715860 + O 23.968560 30.341070 14.378900 + Si 16.698130 25.292760 13.739080 + Si 17.939900 22.453300 13.325960 + O 19.508730 18.697540 11.074980 + O 19.482400 22.258190 13.639830 + O 17.029360 19.531960 10.904700 + O 17.616980 17.770800 12.715860 + O 17.039060 21.631070 14.378900 + Si 16.706440 31.163300 13.325960 + O 15.137610 27.407540 11.074980 + O 15.163940 30.968190 13.639830 + O 17.616980 28.241960 10.904700 + O 17.029360 26.480800 12.715860 + O 17.607280 30.341070 14.378900 + Si 24.877710 25.292760 13.739080 + Si 23.635940 22.453300 13.325960 + O 22.067110 18.697540 11.074980 + O 22.093440 22.258190 13.639830 + O 24.546480 19.531960 10.904700 + O 23.958860 17.770800 12.715860 + O 24.536780 21.631070 14.378900 + Si 23.627630 18.262050 11.220080 + Si 24.869400 21.101500 10.806960 + H 26.438230 24.857260 13.593980 + H 26.411900 21.296610 11.120830 + O 23.958860 24.022840 13.423700 + O 24.546480 25.784000 10.196860 + O 23.968560 21.923730 11.859900 + Si 16.698130 26.972040 11.220080 + Si 17.939900 29.811500 10.806960 + H 19.508730 33.567270 13.593980 + O 19.482400 30.006610 11.120830 + H 17.029360 32.732840 13.423700 + O 17.039060 30.633730 11.859900 + Si 13.858420 22.190250 11.338470 + Si 13.858420 23.986260 13.839840 + O 13.858420 22.756400 12.820150 + O 13.858420 23.432300 10.327340 + Si 20.787920 30.900250 11.338470 + Si 20.787920 32.696260 13.839840 + O 20.787920 31.466400 12.820150 + O 20.787920 32.142300 10.327340 + Si 13.858420 30.074550 13.857470 + Si 13.858420 28.278540 11.320840 + O 13.858420 29.508400 10.301150 + O 13.858420 28.832500 12.846340 + Si 20.787920 21.364550 13.857470 + Si 20.787920 19.568540 11.320840 + O 20.787920 20.798400 10.301150 + O 20.787920 20.122500 12.846340 + Si 17.948210 18.262050 16.258080 + Si 16.706440 21.101500 15.844960 + O 15.163940 21.296610 16.158830 + O 17.029360 25.784000 15.234860 + Si 24.877710 26.972040 16.258080 + Si 23.635940 29.811500 15.844960 + O 22.093440 30.006610 16.158830 + H 26.438230 27.407540 16.112980 + O 23.958860 28.241960 15.942700 + H 24.546480 26.480800 17.753860 + O 19.508730 18.697540 16.112980 + O 17.029360 19.531960 15.942700 + H 17.616980 17.770800 17.753860 + O 15.137610 27.407540 16.112980 + O 17.616980 28.241960 15.942700 + H 17.029360 26.480800 17.753860 + O 22.067110 18.697540 16.112980 + O 24.546480 19.531960 15.942700 + H 23.958860 17.770800 17.753860 + Si 23.627630 18.262050 16.258080 + Si 24.869400 21.101500 15.844960 + H 26.411900 21.296610 16.158830 + O 24.546480 25.784000 15.234860 + Si 16.698130 26.972040 16.258080 + Si 17.939900 29.811500 15.844960 + O 19.482400 30.006610 16.158830 + Si 13.858420 22.190250 16.376470 + H 13.858420 22.756400 17.858150 + O 13.858420 23.432300 15.365340 + Si 20.787920 30.900250 16.376470 + H 20.787920 31.466400 17.858150 + O 20.787920 32.142300 15.365340 + Si 13.858420 28.278540 16.358840 + O 13.858420 29.508400 15.339150 + H 13.858420 28.832500 17.884340 + Si 20.787920 19.568540 16.358840 + O 20.787920 20.798400 15.339150 + H 20.787920 20.122500 17.884340 + H 24.424530 30.543690 16.771470 + H 17.151310 30.543690 16.771470 + H 10.565530 30.543690 16.771470 + H 3.292310 30.543690 16.771470 + H 3.292310 13.123690 16.771470 + H 10.221810 21.833690 16.771470 + H 3.636030 21.833690 16.771470 + H 24.080810 21.833690 16.771470 + H 17.495030 21.833690 16.771470 + H 24.424530 13.123690 16.771470 + H 17.151310 13.123690 16.771470 + H 10.565530 13.123690 16.771470 + H 3.292310 4.301110 14.252470 + H 10.221810 4.413690 16.771470 + H 17.495030 4.413690 16.771470 + H 6.928920 3.439920 15.184780 + H 24.424530 4.301110 14.252470 + H 20.787920 3.439920 15.184780 + H 20.787920 2.872140 2.850690 + H 24.626110 8.937510 2.757870 + H 20.787920 31.972660 5.369690 + H 23.937970 30.301530 4.470860 + H 24.626110 26.357510 2.757870 + H 13.858420 22.884330 2.868210 + H 20.787920 14.174330 2.868210 + H 6.928920 2.872140 2.850690 + H 13.858420 5.464330 2.868210 + H 3.090730 8.937510 2.757870 + H 6.928920 14.174330 2.868210 + H 3.090730 26.357510 2.757870 + H 3.778870 30.301530 4.470860 + H 6.928920 31.972660 5.369690 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 H 1.0000 0 1.008 22.514568 29.903572 15.727747 + 1 Al 3.0000 0 26.982 20.882695 25.981824 15.544277 + 2 O 6.0000 0 15.999 20.705614 29.374362 15.732076 + 3 O 6.0000 0 15.999 23.962684 26.057630 16.423546 + 4 O 6.0000 0 15.999 20.389831 25.124376 12.545359 + 5 O 6.0000 0 15.999 18.778071 24.750817 17.601907 + 6 Si 4.0000 0 28.086 18.374391 31.495054 16.476231 + 7 Si 4.0000 0 28.086 26.248275 23.966391 16.676193 + 8 Si 4.0000 0 28.086 18.441066 23.436875 20.405127 + 9 Si 4.0000 0 28.086 18.494908 23.389537 10.821373 + 10 O 6.0000 0 15.999 15.511080 30.513899 16.168459 + 11 Si 4.0000 0 28.086 13.093761 28.867948 16.633067 + 12 O 6.0000 0 15.999 19.085969 33.581945 14.509053 + 13 Si 4.0000 0 28.086 18.460035 34.510273 11.682438 + 14 O 6.0000 0 15.999 19.085969 32.265184 19.269273 + 15 Si 4.0000 0 28.086 18.460035 34.510273 21.202878 + 16 O 6.0000 0 15.999 28.655694 25.602369 16.255103 + 17 Si 4.0000 0 28.086 31.570596 25.971073 15.661975 + 18 O 6.0000 0 15.999 26.188618 21.566500 14.755624 + 19 Si 4.0000 0 28.086 26.188618 20.519667 11.872847 + 20 O 6.0000 0 15.999 26.188618 22.843765 19.466352 + 21 Si 4.0000 0 28.086 26.188618 20.519667 21.393287 + 22 O 6.0000 0 15.999 19.085969 20.450541 20.606897 + 23 Si 4.0000 0 28.086 20.822344 18.050740 21.202878 + 24 O 6.0000 0 15.999 20.178080 24.970331 22.411963 + 25 Si 4.0000 0 28.086 20.806641 25.971073 25.182415 + 26 O 6.0000 0 15.999 15.560836 23.785246 21.015323 + 27 Si 4.0000 0 28.086 13.093761 25.473981 21.426603 + 28 O 6.0000 0 15.999 19.104300 24.417284 8.131303 + 29 Si 4.0000 0 28.086 20.806641 25.971073 6.141534 + 30 O 6.0000 0 15.999 19.085969 20.450541 11.086456 + 31 Si 4.0000 0 28.086 20.822344 18.050740 11.682438 + 32 O 6.0000 0 15.999 15.560836 23.785246 11.494883 + 33 Si 4.0000 0 28.086 13.093761 25.473981 11.906163 + 34 O 6.0000 0 15.999 23.771300 18.873715 11.408239 + 35 O 6.0000 0 15.999 13.093761 26.543849 14.706132 + 36 O 6.0000 0 15.999 23.771300 18.873715 20.928679 + 37 O 6.0000 0 15.999 13.093761 27.821115 19.515844 + 38 H 1.0000 0 1.008 20.178080 24.970331 3.371082 + 39 H 1.0000 0 1.008 2.416223 14.054385 6.648019 + 40 O 6.0000 0 15.999 7.101553 12.477559 6.326236 + 41 H 1.0000 0 1.008 7.083223 8.510816 3.371082 + 42 Si 4.0000 0 28.086 20.822344 18.050740 2.161998 + 43 O 6.0000 0 15.999 15.511080 30.513899 6.648019 + 44 O 6.0000 0 15.999 20.196410 28.937074 6.326236 + 45 H 1.0000 0 1.008 19.085969 32.265184 0.228392 + 46 Si 4.0000 0 28.086 18.460035 31.336856 6.922218 + 47 O 6.0000 0 15.999 23.771300 18.873715 1.887799 + 48 O 6.0000 0 15.999 23.721543 25.602369 6.734663 + 49 H 1.0000 0 1.008 19.085969 20.450541 1.566016 + 50 O 6.0000 0 15.999 20.196410 17.122431 4.988612 + 51 Si 4.0000 0 28.086 5.365178 14.877360 6.922218 + 52 Si 4.0000 0 28.086 7.711783 9.511559 6.141534 + 53 O 6.0000 0 15.999 10.626686 9.142854 6.734663 + 54 O 6.0000 0 15.999 6.009442 7.957769 8.131303 + 55 Si 4.0000 0 28.086 7.727487 31.336856 6.922218 + 56 Si 4.0000 0 28.086 5.380882 25.971073 6.141534 + 57 H 1.0000 0 1.008 2.465979 25.602369 6.734663 + 58 O 6.0000 0 15.999 7.083223 24.417284 8.131303 + 59 Si 4.0000 0 28.086 20.822344 14.877360 6.922218 + 60 Si 4.0000 0 28.086 18.475739 9.511559 6.141534 + 61 O 6.0000 0 15.999 15.560836 9.142854 6.734663 + 62 O 6.0000 0 15.999 20.178080 7.957769 8.131303 + 63 O 6.0000 0 15.999 23.771300 14.054385 6.648019 + 64 O 6.0000 0 15.999 19.085969 12.477559 6.326236 + 65 H 1.0000 0 1.008 20.196410 15.805669 0.228392 + 66 H 1.0000 0 1.008 19.104300 8.510816 3.371082 + 67 O 6.0000 0 15.999 10.676442 30.513899 6.648019 + 68 O 6.0000 0 15.999 5.991112 28.937074 6.326236 + 69 H 1.0000 0 1.008 7.101553 32.265184 0.228392 + 70 H 1.0000 0 1.008 6.009442 24.970331 3.371082 + 71 Si 4.0000 0 28.086 13.093761 28.867948 7.112627 + 72 Si 4.0000 0 28.086 13.093761 7.454119 7.145943 + 73 Si 4.0000 0 28.086 5.380882 6.957027 10.901754 + 74 H 1.0000 0 1.008 2.416223 14.054385 16.168459 + 75 H 1.0000 0 1.008 2.465979 7.325731 11.494883 + 76 O 6.0000 0 15.999 7.101553 12.477559 15.846676 + 77 O 6.0000 0 15.999 5.991112 15.805669 9.748833 + 78 O 6.0000 0 15.999 7.083223 8.510816 12.891523 + 79 O 6.0000 0 15.999 19.085969 32.265184 9.748833 + 80 O 6.0000 0 15.999 20.196410 17.122431 14.509053 + 81 Si 4.0000 0 28.086 5.365178 14.877360 16.442658 + 82 Si 4.0000 0 28.086 7.711783 9.511559 15.661975 + 83 H 1.0000 0 1.008 10.676442 2.414201 11.408239 + 84 O 6.0000 0 15.999 10.626686 9.142854 16.255103 + 85 H 1.0000 0 1.008 5.991112 3.991026 11.086456 + 86 O 6.0000 0 15.999 6.009442 7.957769 17.651743 + 87 Si 4.0000 0 28.086 7.727487 31.336856 16.442658 + 88 Si 4.0000 0 28.086 5.380882 25.971073 15.661975 + 89 H 1.0000 0 1.008 2.416223 18.873715 11.408239 + 90 H 1.0000 0 1.008 2.465979 25.602369 16.255103 + 91 O 6.0000 0 15.999 7.101553 20.450541 11.086456 + 92 O 6.0000 0 15.999 5.991112 17.122431 14.509053 + 93 O 6.0000 0 15.999 7.083223 24.417284 17.651743 + 94 Si 4.0000 0 28.086 20.822344 14.877360 16.442658 + 95 Si 4.0000 0 28.086 18.475739 9.511559 15.661975 + 96 H 1.0000 0 1.008 15.511080 2.414201 11.408239 + 97 O 6.0000 0 15.999 15.560836 9.142854 16.255103 + 98 H 1.0000 0 1.008 20.196410 3.991026 11.086456 + 99 O 6.0000 0 15.999 20.178080 7.957769 17.651743 + 100 Si 4.0000 0 28.086 20.806641 6.957027 10.901754 + 101 O 6.0000 0 15.999 23.771300 14.054385 16.168459 + 102 O 6.0000 0 15.999 23.721543 7.325731 11.494883 + 103 O 6.0000 0 15.999 19.085969 12.477559 15.846676 + 104 O 6.0000 0 15.999 20.196410 15.805669 9.748833 + 105 O 6.0000 0 15.999 19.104300 8.510816 12.891523 + 106 Si 4.0000 0 28.086 5.365178 18.050740 11.682438 + 107 Si 4.0000 0 28.086 7.711783 23.416541 10.901754 + 108 O 6.0000 0 15.999 10.676442 30.513899 16.168459 + 109 O 6.0000 0 15.999 10.626686 23.785246 11.494883 + 110 O 6.0000 0 15.999 5.991112 28.937074 15.846676 + 111 O 6.0000 0 15.999 7.101553 32.265184 9.748833 + 112 O 6.0000 0 15.999 6.009442 24.970331 12.891523 + 113 O 6.0000 0 15.999 13.093761 27.821115 9.995404 + 114 Si 4.0000 0 28.086 13.093761 7.454119 16.666383 + 115 Si 4.0000 0 28.086 13.093761 4.060152 11.872847 + 116 O 6.0000 0 15.999 13.093761 6.384251 9.945912 + 117 O 6.0000 0 15.999 13.093761 5.106985 14.755624 + 118 O 6.0000 0 15.999 28.605937 14.054385 6.648019 + 119 O 6.0000 0 15.999 33.291268 12.477559 6.326236 + 120 H 1.0000 0 1.008 32.180827 15.805669 0.228392 + 121 H 1.0000 0 1.008 33.272937 8.510816 3.371082 + 122 O 6.0000 0 15.999 41.700794 30.513899 6.648019 + 123 O 6.0000 0 15.999 46.386125 28.937074 6.326236 + 124 H 1.0000 0 1.008 45.275684 32.265184 0.228392 + 125 H 1.0000 0 1.008 46.367794 24.970331 3.371082 + 126 Si 4.0000 0 28.086 44.649750 31.336856 6.922218 + 127 Si 4.0000 0 28.086 46.996355 25.971073 6.141534 + 128 H 1.0000 0 1.008 49.911258 25.602369 6.734663 + 129 O 6.0000 0 15.999 45.294014 24.417284 8.131303 + 130 Si 4.0000 0 28.086 31.554893 14.877360 6.922218 + 131 Si 4.0000 0 28.086 33.901498 9.511559 6.141534 + 132 O 6.0000 0 15.999 36.816400 9.142854 6.734663 + 133 O 6.0000 0 15.999 32.199157 7.957769 8.131303 + 134 Si 4.0000 0 28.086 33.917201 31.336856 6.922218 + 135 Si 4.0000 0 28.086 31.570596 25.971073 6.141534 + 136 O 6.0000 0 15.999 28.605937 18.873715 1.887799 + 137 O 6.0000 0 15.999 28.655694 25.602369 6.734663 + 138 H 1.0000 0 1.008 33.291268 20.450541 1.566016 + 139 O 6.0000 0 15.999 32.180827 17.122431 4.988612 + 140 O 6.0000 0 15.999 33.272937 24.417284 8.131303 + 141 Si 4.0000 0 28.086 47.012059 14.877360 6.922218 + 142 Si 4.0000 0 28.086 44.665454 9.511559 6.141534 + 143 O 6.0000 0 15.999 41.750551 9.142854 6.734663 + 144 O 6.0000 0 15.999 46.367794 7.957769 8.131303 + 145 H 1.0000 0 1.008 49.961014 14.054385 6.648019 + 146 O 6.0000 0 15.999 45.275684 12.477559 6.326236 + 147 H 1.0000 0 1.008 45.294014 8.510816 3.371082 + 148 Si 4.0000 0 28.086 31.554893 18.050740 2.161998 + 149 O 6.0000 0 15.999 36.866157 30.513899 6.648019 + 150 O 6.0000 0 15.999 32.180827 28.937074 6.326236 + 151 H 1.0000 0 1.008 33.291268 32.265184 0.228392 + 152 H 1.0000 0 1.008 32.199157 24.970331 3.371082 + 153 Si 4.0000 0 28.086 26.188618 12.408433 7.112627 + 154 Si 4.0000 0 28.086 39.283476 28.867948 7.112627 + 155 Si 4.0000 0 28.086 26.188618 23.913634 7.145943 + 156 Si 4.0000 0 28.086 26.188618 20.519667 2.352407 + 157 H 1.0000 0 1.008 26.188618 22.843765 0.425472 + 158 O 6.0000 0 15.999 26.188618 21.566500 5.235184 + 159 Si 4.0000 0 28.086 39.283476 7.454119 7.145943 + 160 Si 4.0000 0 28.086 31.570596 6.957027 10.901754 + 161 O 6.0000 0 15.999 28.605937 14.054385 16.168459 + 162 O 6.0000 0 15.999 28.655694 7.325731 11.494883 + 163 O 6.0000 0 15.999 33.291268 12.477559 15.846676 + 164 O 6.0000 0 15.999 32.180827 15.805669 9.748833 + 165 O 6.0000 0 15.999 33.272937 8.510816 12.891523 + 166 Si 4.0000 0 28.086 47.012059 18.050740 11.682438 + 167 Si 4.0000 0 28.086 44.665454 23.416541 10.901754 + 168 O 6.0000 0 15.999 41.700794 30.513899 16.168459 + 169 O 6.0000 0 15.999 41.750551 23.785246 11.494883 + 170 O 6.0000 0 15.999 46.386125 28.937074 15.846676 + 171 O 6.0000 0 15.999 45.275684 32.265184 9.748833 + 172 O 6.0000 0 15.999 46.367794 24.970331 12.891523 + 173 Si 4.0000 0 28.086 44.649750 31.336856 16.442658 + 174 Si 4.0000 0 28.086 46.996355 25.971073 15.661975 + 175 H 1.0000 0 1.008 49.961014 18.873715 11.408239 + 176 H 1.0000 0 1.008 49.911258 25.602369 16.255103 + 177 O 6.0000 0 15.999 45.275684 20.450541 11.086456 + 178 O 6.0000 0 15.999 46.386125 17.122431 14.509053 + 179 O 6.0000 0 15.999 45.294014 24.417284 17.651743 + 180 Si 4.0000 0 28.086 31.554893 14.877360 16.442658 + 181 Si 4.0000 0 28.086 33.901498 9.511559 15.661975 + 182 H 1.0000 0 1.008 36.866157 2.414201 11.408239 + 183 O 6.0000 0 15.999 36.816400 9.142854 16.255103 + 184 H 1.0000 0 1.008 32.180827 3.991026 11.086456 + 185 O 6.0000 0 15.999 32.199157 7.957769 17.651743 + 186 Si 4.0000 0 28.086 33.917201 31.336856 16.442658 + 187 O 6.0000 0 15.999 28.605937 18.873715 11.408239 + 188 O 6.0000 0 15.999 33.291268 20.450541 11.086456 + 189 O 6.0000 0 15.999 32.180827 17.122431 14.509053 + 190 O 6.0000 0 15.999 33.272937 24.417284 17.651743 + 191 Si 4.0000 0 28.086 47.012059 14.877360 16.442658 + 192 Si 4.0000 0 28.086 44.665454 9.511559 15.661975 + 193 H 1.0000 0 1.008 41.700794 2.414201 11.408239 + 194 O 6.0000 0 15.999 41.750551 9.142854 16.255103 + 195 H 1.0000 0 1.008 46.386125 3.991026 11.086456 + 196 O 6.0000 0 15.999 46.367794 7.957769 17.651743 + 197 Si 4.0000 0 28.086 46.996355 6.957027 10.901754 + 198 H 1.0000 0 1.008 49.961014 14.054385 16.168459 + 199 H 1.0000 0 1.008 49.911258 7.325731 11.494883 + 200 O 6.0000 0 15.999 45.275684 12.477559 15.846676 + 201 O 6.0000 0 15.999 46.386125 15.805669 9.748833 + 202 O 6.0000 0 15.999 45.294014 8.510816 12.891523 + 203 Si 4.0000 0 28.086 31.554893 18.050740 11.682438 + 204 Si 4.0000 0 28.086 33.901498 23.416541 10.901754 + 205 O 6.0000 0 15.999 36.866157 30.513899 16.168459 + 206 O 6.0000 0 15.999 36.816400 23.785246 11.494883 + 207 O 6.0000 0 15.999 32.180827 28.937074 15.846676 + 208 O 6.0000 0 15.999 33.291268 32.265184 9.748833 + 209 O 6.0000 0 15.999 32.199157 24.970331 12.891523 + 210 Si 4.0000 0 28.086 26.188618 9.014466 11.906163 + 211 Si 4.0000 0 28.086 26.188618 12.408433 16.633067 + 212 O 6.0000 0 15.999 26.188618 10.084335 14.706132 + 213 O 6.0000 0 15.999 26.188618 11.361600 9.995404 + 214 Si 4.0000 0 28.086 39.283476 25.473981 11.906163 + 215 Si 4.0000 0 28.086 39.283476 28.867948 16.633067 + 216 O 6.0000 0 15.999 39.283476 26.543849 14.706132 + 217 O 6.0000 0 15.999 39.283476 27.821115 9.995404 + 218 O 6.0000 0 15.999 26.188618 22.843765 9.945912 + 219 Si 4.0000 0 28.086 39.283476 7.454119 16.666383 + 220 Si 4.0000 0 28.086 39.283476 4.060152 11.872847 + 221 O 6.0000 0 15.999 39.283476 6.384251 9.945912 + 222 O 6.0000 0 15.999 39.283476 5.106985 14.755624 + 223 Si 4.0000 0 28.086 7.727487 34.510273 2.161998 + 224 H 1.0000 0 1.008 2.416223 46.973414 6.648019 + 225 O 6.0000 0 15.999 7.101553 45.396589 6.326236 + 226 H 1.0000 0 1.008 7.083223 41.429846 3.371082 + 227 Si 4.0000 0 28.086 20.822344 50.969769 2.161998 + 228 H 1.0000 0 1.008 20.196410 61.856103 6.326236 + 229 H 1.0000 0 1.008 20.178080 57.889360 3.371082 + 230 Si 4.0000 0 28.086 20.806641 58.890102 6.141534 + 231 O 6.0000 0 15.999 23.771300 51.792745 1.887799 + 232 O 6.0000 0 15.999 23.721543 58.521398 6.734663 + 233 H 1.0000 0 1.008 19.085969 53.369570 1.566016 + 234 O 6.0000 0 15.999 20.196410 50.041460 4.988612 + 235 O 6.0000 0 15.999 19.104300 57.336313 8.131303 + 236 Si 4.0000 0 28.086 5.365178 47.796390 6.922218 + 237 Si 4.0000 0 28.086 7.711783 42.430588 6.141534 + 238 O 6.0000 0 15.999 10.676442 35.333230 1.887799 + 239 O 6.0000 0 15.999 10.626686 42.061883 6.734663 + 240 H 1.0000 0 1.008 5.991112 36.910055 1.566016 + 241 O 6.0000 0 15.999 7.101553 33.581945 4.988612 + 242 O 6.0000 0 15.999 6.009442 40.876798 8.131303 + 243 Si 4.0000 0 28.086 20.822344 47.796390 6.922218 + 244 Si 4.0000 0 28.086 18.475739 42.430588 6.141534 + 245 O 6.0000 0 15.999 15.511080 35.333230 1.887799 + 246 O 6.0000 0 15.999 15.560836 42.061883 6.734663 + 247 H 1.0000 0 1.008 20.196410 36.910055 1.566016 + 248 O 6.0000 0 15.999 19.085969 33.581945 4.988612 + 249 O 6.0000 0 15.999 20.178080 40.876798 8.131303 + 250 Si 4.0000 0 28.086 18.460035 34.510273 2.161998 + 251 O 6.0000 0 15.999 23.771300 46.973414 6.648019 + 252 O 6.0000 0 15.999 19.085969 45.396589 6.326236 + 253 H 1.0000 0 1.008 20.196410 48.724699 0.228392 + 254 H 1.0000 0 1.008 19.104300 41.429846 3.371082 + 255 Si 4.0000 0 28.086 13.093761 40.373148 7.145943 + 256 Si 4.0000 0 28.086 13.093761 36.979181 2.352407 + 257 H 1.0000 0 1.008 13.093761 39.303280 0.425472 + 258 O 6.0000 0 15.999 13.093761 38.026014 5.235184 + 259 Si 4.0000 0 28.086 7.727487 34.510273 11.682438 + 260 Si 4.0000 0 28.086 5.380882 39.876056 10.901754 + 261 H 1.0000 0 1.008 2.416223 46.973414 16.168459 + 262 H 1.0000 0 1.008 2.465979 40.244760 11.494883 + 263 O 6.0000 0 15.999 7.101553 45.396589 15.846676 + 264 O 6.0000 0 15.999 5.991112 48.724699 9.748833 + 265 O 6.0000 0 15.999 7.083223 41.429846 12.891523 + 266 Si 4.0000 0 28.086 20.822344 50.969769 11.682438 + 267 Si 4.0000 0 28.086 18.475739 56.335571 10.901754 + 268 H 1.0000 0 1.008 15.511080 63.432947 16.168459 + 269 O 6.0000 0 15.999 15.560836 56.704275 11.494883 + 270 H 1.0000 0 1.008 20.196410 61.856103 15.846676 + 271 O 6.0000 0 15.999 20.178080 57.889360 12.891523 + 272 Si 4.0000 0 28.086 20.806641 58.890102 15.661975 + 273 O 6.0000 0 15.999 23.771300 51.792745 11.408239 + 274 O 6.0000 0 15.999 23.721543 58.521398 16.255103 + 275 O 6.0000 0 15.999 19.085969 53.369570 11.086456 + 276 O 6.0000 0 15.999 20.196410 50.041460 14.509053 + 277 O 6.0000 0 15.999 19.104300 57.336313 17.651743 + 278 Si 4.0000 0 28.086 5.365178 47.796390 16.442658 + 279 Si 4.0000 0 28.086 7.711783 42.430588 15.661975 + 280 O 6.0000 0 15.999 10.676442 35.333230 11.408239 + 281 O 6.0000 0 15.999 10.626686 42.061883 16.255103 + 282 O 6.0000 0 15.999 5.991112 36.910055 11.086456 + 283 O 6.0000 0 15.999 7.101553 33.581945 14.509053 + 284 O 6.0000 0 15.999 6.009442 40.876798 17.651743 + 285 Si 4.0000 0 28.086 5.380882 58.890102 15.661975 + 286 H 1.0000 0 1.008 2.416223 51.792745 11.408239 + 287 H 1.0000 0 1.008 2.465979 58.521398 16.255103 + 288 O 6.0000 0 15.999 7.101553 53.369570 11.086456 + 289 O 6.0000 0 15.999 5.991112 50.041460 14.509053 + 290 O 6.0000 0 15.999 7.083223 57.336313 17.651743 + 291 Si 4.0000 0 28.086 20.822344 47.796390 16.442658 + 292 Si 4.0000 0 28.086 18.475739 42.430588 15.661975 + 293 O 6.0000 0 15.999 15.511080 35.333230 11.408239 + 294 O 6.0000 0 15.999 15.560836 42.061883 16.255103 + 295 O 6.0000 0 15.999 20.196410 36.910055 11.086456 + 296 O 6.0000 0 15.999 20.178080 40.876798 17.651743 + 297 Si 4.0000 0 28.086 20.806641 39.876056 10.901754 + 298 O 6.0000 0 15.999 23.771300 46.973414 16.168459 + 299 O 6.0000 0 15.999 23.721543 40.244760 11.494883 + 300 O 6.0000 0 15.999 19.085969 45.396589 15.846676 + 301 O 6.0000 0 15.999 20.196410 48.724699 9.748833 + 302 O 6.0000 0 15.999 19.104300 41.429846 12.891523 + 303 Si 4.0000 0 28.086 5.365178 50.969769 11.682438 + 304 Si 4.0000 0 28.086 7.711783 56.335571 10.901754 + 305 H 1.0000 0 1.008 10.676442 63.432947 16.168459 + 306 O 6.0000 0 15.999 10.626686 56.704275 11.494883 + 307 H 1.0000 0 1.008 5.991112 61.856103 15.846676 + 308 O 6.0000 0 15.999 6.009442 57.889360 12.891523 + 309 Si 4.0000 0 28.086 13.093761 58.393010 11.906163 + 310 Si 4.0000 0 28.086 13.093761 61.786977 16.633067 + 311 O 6.0000 0 15.999 13.093761 59.462878 14.706132 + 312 Si 4.0000 0 28.086 13.093761 40.373148 16.666383 + 313 Si 4.0000 0 28.086 13.093761 36.979181 11.872847 + 314 O 6.0000 0 15.999 13.093761 39.303280 9.945912 + 315 O 6.0000 0 15.999 13.093761 38.026014 14.755624 + 316 Si 4.0000 0 28.086 33.917201 34.510273 2.161998 + 317 O 6.0000 0 15.999 28.605937 46.973414 6.648019 + 318 O 6.0000 0 15.999 33.291268 45.396589 6.326236 + 319 H 1.0000 0 1.008 32.180827 48.724699 0.228392 + 320 H 1.0000 0 1.008 33.272937 41.429846 3.371082 + 321 Si 4.0000 0 28.086 31.554893 47.796390 6.922218 + 322 Si 4.0000 0 28.086 33.901498 42.430588 6.141534 + 323 O 6.0000 0 15.999 36.866157 35.333230 1.887799 + 324 O 6.0000 0 15.999 36.816400 42.061883 6.734663 + 325 H 1.0000 0 1.008 32.180827 36.910055 1.566016 + 326 O 6.0000 0 15.999 33.291268 33.581945 4.988612 + 327 O 6.0000 0 15.999 32.199157 40.876798 8.131303 + 328 Si 4.0000 0 28.086 31.570596 58.890102 6.141534 + 329 O 6.0000 0 15.999 28.605937 51.792745 1.887799 + 330 O 6.0000 0 15.999 28.655694 58.521398 6.734663 + 331 H 1.0000 0 1.008 33.291268 53.369570 1.566016 + 332 O 6.0000 0 15.999 32.180827 50.041460 4.988612 + 333 O 6.0000 0 15.999 33.272937 57.336313 8.131303 + 334 Si 4.0000 0 28.086 47.012059 47.796390 6.922218 + 335 Si 4.0000 0 28.086 44.665454 42.430588 6.141534 + 336 O 6.0000 0 15.999 41.700794 35.333230 1.887799 + 337 O 6.0000 0 15.999 41.750551 42.061883 6.734663 + 338 H 1.0000 0 1.008 46.386125 36.910055 1.566016 + 339 O 6.0000 0 15.999 45.275684 33.581945 4.988612 + 340 O 6.0000 0 15.999 46.367794 40.876798 8.131303 + 341 Si 4.0000 0 28.086 44.649750 34.510273 2.161998 + 342 H 1.0000 0 1.008 49.961014 46.973414 6.648019 + 343 O 6.0000 0 15.999 45.275684 45.396589 6.326236 + 344 H 1.0000 0 1.008 45.294014 41.429846 3.371082 + 345 Si 4.0000 0 28.086 31.554893 50.969769 2.161998 + 346 H 1.0000 0 1.008 32.180827 61.856103 6.326236 + 347 H 1.0000 0 1.008 32.199157 57.889360 3.371082 + 348 Si 4.0000 0 28.086 26.188618 45.327462 7.112627 + 349 Si 4.0000 0 28.086 26.188618 56.832663 7.145943 + 350 Si 4.0000 0 28.086 26.188618 53.438696 2.352407 + 351 H 1.0000 0 1.008 26.188618 55.762795 0.425472 + 352 O 6.0000 0 15.999 26.188618 54.485529 5.235184 + 353 Si 4.0000 0 28.086 39.283476 40.373148 7.145943 + 354 Si 4.0000 0 28.086 39.283476 36.979181 2.352407 + 355 H 1.0000 0 1.008 39.283476 39.303280 0.425472 + 356 O 6.0000 0 15.999 39.283476 38.026014 5.235184 + 357 Si 4.0000 0 28.086 33.917201 34.510273 11.682438 + 358 Si 4.0000 0 28.086 31.570596 39.876056 10.901754 + 359 O 6.0000 0 15.999 28.605937 46.973414 16.168459 + 360 O 6.0000 0 15.999 28.655694 40.244760 11.494883 + 361 O 6.0000 0 15.999 33.291268 45.396589 15.846676 + 362 O 6.0000 0 15.999 32.180827 48.724699 9.748833 + 363 O 6.0000 0 15.999 33.272937 41.429846 12.891523 + 364 Si 4.0000 0 28.086 47.012059 50.969769 11.682438 + 365 Si 4.0000 0 28.086 44.665454 56.335571 10.901754 + 366 H 1.0000 0 1.008 41.700794 63.432947 16.168459 + 367 O 6.0000 0 15.999 41.750551 56.704275 11.494883 + 368 H 1.0000 0 1.008 46.386125 61.856103 15.846676 + 369 O 6.0000 0 15.999 46.367794 57.889360 12.891523 + 370 Si 4.0000 0 28.086 46.996355 58.890102 15.661975 + 371 H 1.0000 0 1.008 49.961014 51.792745 11.408239 + 372 H 1.0000 0 1.008 49.911258 58.521398 16.255103 + 373 O 6.0000 0 15.999 45.275684 53.369570 11.086456 + 374 O 6.0000 0 15.999 46.386125 50.041460 14.509053 + 375 O 6.0000 0 15.999 45.294014 57.336313 17.651743 + 376 Si 4.0000 0 28.086 31.554893 47.796390 16.442658 + 377 Si 4.0000 0 28.086 33.901498 42.430588 15.661975 + 378 O 6.0000 0 15.999 36.866157 35.333230 11.408239 + 379 O 6.0000 0 15.999 36.816400 42.061883 16.255103 + 380 O 6.0000 0 15.999 32.180827 36.910055 11.086456 + 381 O 6.0000 0 15.999 33.291268 33.581945 14.509053 + 382 O 6.0000 0 15.999 32.199157 40.876798 17.651743 + 383 Si 4.0000 0 28.086 31.570596 58.890102 15.661975 + 384 O 6.0000 0 15.999 28.605937 51.792745 11.408239 + 385 O 6.0000 0 15.999 28.655694 58.521398 16.255103 + 386 O 6.0000 0 15.999 33.291268 53.369570 11.086456 + 387 O 6.0000 0 15.999 32.180827 50.041460 14.509053 + 388 O 6.0000 0 15.999 33.272937 57.336313 17.651743 + 389 Si 4.0000 0 28.086 47.012059 47.796390 16.442658 + 390 Si 4.0000 0 28.086 44.665454 42.430588 15.661975 + 391 O 6.0000 0 15.999 41.700794 35.333230 11.408239 + 392 O 6.0000 0 15.999 41.750551 42.061883 16.255103 + 393 O 6.0000 0 15.999 46.386125 36.910055 11.086456 + 394 O 6.0000 0 15.999 45.275684 33.581945 14.509053 + 395 O 6.0000 0 15.999 46.367794 40.876798 17.651743 + 396 Si 4.0000 0 28.086 44.649750 34.510273 11.682438 + 397 Si 4.0000 0 28.086 46.996355 39.876056 10.901754 + 398 H 1.0000 0 1.008 49.961014 46.973414 16.168459 + 399 H 1.0000 0 1.008 49.911258 40.244760 11.494883 + 400 O 6.0000 0 15.999 45.275684 45.396589 15.846676 + 401 O 6.0000 0 15.999 46.386125 48.724699 9.748833 + 402 O 6.0000 0 15.999 45.294014 41.429846 12.891523 + 403 Si 4.0000 0 28.086 31.554893 50.969769 11.682438 + 404 Si 4.0000 0 28.086 33.901498 56.335571 10.901754 + 405 H 1.0000 0 1.008 36.866157 63.432947 16.168459 + 406 O 6.0000 0 15.999 36.816400 56.704275 11.494883 + 407 H 1.0000 0 1.008 32.180827 61.856103 15.846676 + 408 O 6.0000 0 15.999 32.199157 57.889360 12.891523 + 409 Si 4.0000 0 28.086 26.188618 41.933495 11.906163 + 410 Si 4.0000 0 28.086 26.188618 45.327462 16.633067 + 411 O 6.0000 0 15.999 26.188618 43.003364 14.706132 + 412 O 6.0000 0 15.999 26.188618 44.280630 9.995404 + 413 Si 4.0000 0 28.086 39.283476 58.393010 11.906163 + 414 Si 4.0000 0 28.086 39.283476 61.786977 16.633067 + 415 O 6.0000 0 15.999 39.283476 59.462878 14.706132 + 416 Si 4.0000 0 28.086 26.188618 56.832663 16.666383 + 417 Si 4.0000 0 28.086 26.188618 53.438696 11.872847 + 418 O 6.0000 0 15.999 26.188618 55.762795 9.945912 + 419 O 6.0000 0 15.999 26.188618 54.485529 14.755624 + 420 Si 4.0000 0 28.086 39.283476 40.373148 16.666383 + 421 Si 4.0000 0 28.086 39.283476 36.979181 11.872847 + 422 O 6.0000 0 15.999 39.283476 39.303280 9.945912 + 423 O 6.0000 0 15.999 39.283476 38.026014 14.755624 + 424 Si 4.0000 0 28.086 5.380882 6.957027 20.422195 + 425 H 1.0000 0 1.008 2.416223 14.054385 25.688899 + 426 H 1.0000 0 1.008 2.465979 7.325731 21.015323 + 427 O 6.0000 0 15.999 7.101553 12.477559 25.367117 + 428 O 6.0000 0 15.999 5.991112 15.805669 19.269273 + 429 O 6.0000 0 15.999 7.083223 8.510816 22.411963 + 430 O 6.0000 0 15.999 15.511080 30.513899 25.688899 + 431 O 6.0000 0 15.999 20.196410 28.937074 25.367117 + 432 Si 4.0000 0 28.086 18.460035 31.336856 25.963099 + 433 O 6.0000 0 15.999 23.721543 25.602369 25.775543 + 434 O 6.0000 0 15.999 20.196410 17.122431 24.029493 + 435 O 6.0000 0 15.999 19.104300 24.417284 27.172183 + 436 Si 4.0000 0 28.086 5.365178 14.877360 25.963099 + 437 Si 4.0000 0 28.086 7.711783 9.511559 25.182415 + 438 H 1.0000 0 1.008 10.676442 2.414201 20.928679 + 439 O 6.0000 0 15.999 10.626686 9.142854 25.775543 + 440 H 1.0000 0 1.008 5.991112 3.991026 20.606897 + 441 Si 4.0000 0 28.086 7.727487 31.336856 25.963099 + 442 Si 4.0000 0 28.086 5.380882 25.971073 25.182415 + 443 H 1.0000 0 1.008 2.416223 18.873715 20.928679 + 444 H 1.0000 0 1.008 2.465979 25.602369 25.775543 + 445 O 6.0000 0 15.999 7.101553 20.450541 20.606897 + 446 O 6.0000 0 15.999 5.991112 17.122431 24.029493 + 447 O 6.0000 0 15.999 7.083223 24.417284 27.172183 + 448 Si 4.0000 0 28.086 20.822344 14.877360 25.963099 + 449 Si 4.0000 0 28.086 18.475739 9.511559 25.182415 + 450 H 1.0000 0 1.008 15.511080 2.414201 20.928679 + 451 O 6.0000 0 15.999 15.560836 9.142854 25.775543 + 452 H 1.0000 0 1.008 20.196410 3.991026 20.606897 + 453 O 6.0000 0 15.999 20.178080 7.957769 27.172183 + 454 Si 4.0000 0 28.086 20.806641 6.957027 20.422195 + 455 O 6.0000 0 15.999 23.771300 14.054385 25.688899 + 456 O 6.0000 0 15.999 23.721543 7.325731 21.015323 + 457 O 6.0000 0 15.999 19.085969 12.477559 25.367117 + 458 O 6.0000 0 15.999 20.196410 15.805669 19.269273 + 459 O 6.0000 0 15.999 19.104300 8.510816 22.411963 + 460 Si 4.0000 0 28.086 5.365178 18.050740 21.202878 + 461 Si 4.0000 0 28.086 7.711783 23.416541 20.422195 + 462 O 6.0000 0 15.999 10.676442 30.513899 25.688899 + 463 O 6.0000 0 15.999 10.626686 23.785246 21.015323 + 464 O 6.0000 0 15.999 5.991112 28.937074 25.367117 + 465 O 6.0000 0 15.999 7.101553 32.265184 19.269273 + 466 O 6.0000 0 15.999 6.009442 24.970331 22.411963 + 467 Si 4.0000 0 28.086 13.093761 28.867948 26.153507 + 468 O 6.0000 0 15.999 13.093761 26.543849 24.226572 + 469 Si 4.0000 0 28.086 13.093761 7.454119 26.186823 + 470 Si 4.0000 0 28.086 13.093761 4.060152 21.393287 + 471 O 6.0000 0 15.999 13.093761 6.384251 19.466352 + 472 O 6.0000 0 15.999 13.093761 5.106985 24.276064 + 473 O 6.0000 0 15.999 5.991112 15.805669 28.789713 + 474 Si 4.0000 0 28.086 20.822344 18.050740 30.723319 + 475 Si 4.0000 0 28.086 18.475739 23.416541 29.942635 + 476 O 6.0000 0 15.999 15.560836 23.785246 30.535763 + 477 O 6.0000 0 15.999 19.085969 32.265184 28.789713 + 478 O 6.0000 0 15.999 23.771300 18.873715 30.449119 + 479 O 6.0000 0 15.999 19.085969 20.450541 30.127337 + 480 H 1.0000 0 1.008 20.196410 17.122431 33.549933 + 481 H 1.0000 0 1.008 2.416223 18.873715 30.449119 + 482 O 6.0000 0 15.999 7.101553 20.450541 30.127337 + 483 H 1.0000 0 1.008 5.991112 17.122431 33.549933 + 484 H 1.0000 0 1.008 20.196410 3.991026 30.127337 + 485 Si 4.0000 0 28.086 20.806641 6.957027 29.942635 + 486 O 6.0000 0 15.999 23.721543 7.325731 30.535763 + 487 O 6.0000 0 15.999 20.196410 15.805669 28.789713 + 488 Si 4.0000 0 28.086 5.365178 18.050740 30.723319 + 489 Si 4.0000 0 28.086 7.711783 23.416541 29.942635 + 490 O 6.0000 0 15.999 10.626686 23.785246 30.535763 + 491 O 6.0000 0 15.999 7.101553 32.265184 28.789713 + 492 Si 4.0000 0 28.086 13.093761 25.473981 30.947043 + 493 H 1.0000 0 1.008 13.093761 26.543849 33.747013 + 494 O 6.0000 0 15.999 13.093761 27.821115 29.036285 + 495 Si 4.0000 0 28.086 31.570596 6.957027 20.422195 + 496 O 6.0000 0 15.999 28.605937 14.054385 25.688899 + 497 O 6.0000 0 15.999 28.655694 7.325731 21.015323 + 498 O 6.0000 0 15.999 33.291268 12.477559 25.367117 + 499 O 6.0000 0 15.999 32.180827 15.805669 19.269273 + 500 O 6.0000 0 15.999 33.272937 8.510816 22.411963 + 501 Si 4.0000 0 28.086 47.012059 18.050740 21.202878 + 502 Si 4.0000 0 28.086 44.665454 23.416541 20.422195 + 503 O 6.0000 0 15.999 41.700794 30.513899 25.688899 + 504 O 6.0000 0 15.999 41.750551 23.785246 21.015323 + 505 O 6.0000 0 15.999 46.386125 28.937074 25.367117 + 506 O 6.0000 0 15.999 45.275684 32.265184 19.269273 + 507 O 6.0000 0 15.999 46.367794 24.970331 22.411963 + 508 Si 4.0000 0 28.086 44.649750 31.336856 25.963099 + 509 Si 4.0000 0 28.086 46.996355 25.971073 25.182415 + 510 H 1.0000 0 1.008 49.961014 18.873715 20.928679 + 511 H 1.0000 0 1.008 49.911258 25.602369 25.775543 + 512 O 6.0000 0 15.999 45.275684 20.450541 20.606897 + 513 O 6.0000 0 15.999 46.386125 17.122431 24.029493 + 514 O 6.0000 0 15.999 45.294014 24.417284 27.172183 + 515 Si 4.0000 0 28.086 31.554893 14.877360 25.963099 + 516 Si 4.0000 0 28.086 33.901498 9.511559 25.182415 + 517 H 1.0000 0 1.008 36.866157 2.414201 20.928679 + 518 O 6.0000 0 15.999 36.816400 9.142854 25.775543 + 519 H 1.0000 0 1.008 32.180827 3.991026 20.606897 + 520 O 6.0000 0 15.999 32.199157 7.957769 27.172183 + 521 Si 4.0000 0 28.086 33.917201 31.336856 25.963099 + 522 Si 4.0000 0 28.086 31.570596 25.971073 25.182415 + 523 O 6.0000 0 15.999 28.605937 18.873715 20.928679 + 524 O 6.0000 0 15.999 28.655694 25.602369 25.775543 + 525 O 6.0000 0 15.999 33.291268 20.450541 20.606897 + 526 O 6.0000 0 15.999 32.180827 17.122431 24.029493 + 527 O 6.0000 0 15.999 33.272937 24.417284 27.172183 + 528 Si 4.0000 0 28.086 47.012059 14.877360 25.963099 + 529 Si 4.0000 0 28.086 44.665454 9.511559 25.182415 + 530 H 1.0000 0 1.008 41.700794 2.414201 20.928679 + 531 O 6.0000 0 15.999 41.750551 9.142854 25.775543 + 532 H 1.0000 0 1.008 46.386125 3.991026 20.606897 + 533 Si 4.0000 0 28.086 46.996355 6.957027 20.422195 + 534 H 1.0000 0 1.008 49.961014 14.054385 25.688899 + 535 H 1.0000 0 1.008 49.911258 7.325731 21.015323 + 536 O 6.0000 0 15.999 45.275684 12.477559 25.367117 + 537 O 6.0000 0 15.999 46.386125 15.805669 19.269273 + 538 O 6.0000 0 15.999 45.294014 8.510816 22.411963 + 539 Si 4.0000 0 28.086 31.554893 18.050740 21.202878 + 540 Si 4.0000 0 28.086 33.901498 23.416541 20.422195 + 541 O 6.0000 0 15.999 36.866157 30.513899 25.688899 + 542 O 6.0000 0 15.999 36.816400 23.785246 21.015323 + 543 O 6.0000 0 15.999 32.180827 28.937074 25.367117 + 544 O 6.0000 0 15.999 33.291268 32.265184 19.269273 + 545 O 6.0000 0 15.999 32.199157 24.970331 22.411963 + 546 Si 4.0000 0 28.086 26.188618 9.014466 21.426603 + 547 Si 4.0000 0 28.086 26.188618 12.408433 26.153507 + 548 O 6.0000 0 15.999 26.188618 10.084335 24.226572 + 549 O 6.0000 0 15.999 26.188618 11.361600 19.515844 + 550 Si 4.0000 0 28.086 39.283476 25.473981 21.426603 + 551 Si 4.0000 0 28.086 39.283476 28.867948 26.153507 + 552 O 6.0000 0 15.999 39.283476 26.543849 24.226572 + 553 O 6.0000 0 15.999 39.283476 27.821115 19.515844 + 554 Si 4.0000 0 28.086 26.188618 23.913634 26.186823 + 555 O 6.0000 0 15.999 26.188618 21.566500 24.276064 + 556 Si 4.0000 0 28.086 39.283476 7.454119 26.186823 + 557 Si 4.0000 0 28.086 39.283476 4.060152 21.393287 + 558 O 6.0000 0 15.999 39.283476 6.384251 19.466352 + 559 O 6.0000 0 15.999 39.283476 5.106985 24.276064 + 560 Si 4.0000 0 28.086 31.570596 6.957027 29.942635 + 561 O 6.0000 0 15.999 28.655694 7.325731 30.535763 + 562 O 6.0000 0 15.999 32.180827 15.805669 28.789713 + 563 Si 4.0000 0 28.086 47.012059 18.050740 30.723319 + 564 Si 4.0000 0 28.086 44.665454 23.416541 29.942635 + 565 O 6.0000 0 15.999 41.750551 23.785246 30.535763 + 566 O 6.0000 0 15.999 45.275684 32.265184 28.789713 + 567 H 1.0000 0 1.008 49.961014 18.873715 30.449119 + 568 O 6.0000 0 15.999 45.275684 20.450541 30.127337 + 569 H 1.0000 0 1.008 46.386125 17.122431 33.549933 + 570 H 1.0000 0 1.008 32.180827 3.991026 30.127337 + 571 O 6.0000 0 15.999 28.605937 18.873715 30.449119 + 572 O 6.0000 0 15.999 33.291268 20.450541 30.127337 + 573 H 1.0000 0 1.008 32.180827 17.122431 33.549933 + 574 O 6.0000 0 15.999 46.386125 15.805669 28.789713 + 575 Si 4.0000 0 28.086 31.554893 18.050740 30.723319 + 576 Si 4.0000 0 28.086 33.901498 23.416541 29.942635 + 577 O 6.0000 0 15.999 36.816400 23.785246 30.535763 + 578 O 6.0000 0 15.999 33.291268 32.265184 28.789713 + 579 Si 4.0000 0 28.086 26.188618 9.014466 30.947043 + 580 H 1.0000 0 1.008 26.188618 10.084335 33.747013 + 581 O 6.0000 0 15.999 26.188618 11.361600 29.036285 + 582 Si 4.0000 0 28.086 39.283476 25.473981 30.947043 + 583 H 1.0000 0 1.008 39.283476 26.543849 33.747013 + 584 O 6.0000 0 15.999 39.283476 27.821115 29.036285 + 585 Si 4.0000 0 28.086 26.188618 20.519667 30.913727 + 586 O 6.0000 0 15.999 26.188618 22.843765 28.986793 + 587 H 1.0000 0 1.008 26.188618 21.566500 33.796505 + 588 Si 4.0000 0 28.086 7.727487 34.510273 21.202878 + 589 Si 4.0000 0 28.086 5.380882 39.876056 20.422195 + 590 H 1.0000 0 1.008 2.416223 46.973414 25.688899 + 591 H 1.0000 0 1.008 2.465979 40.244760 21.015323 + 592 O 6.0000 0 15.999 7.101553 45.396589 25.367117 + 593 O 6.0000 0 15.999 5.991112 48.724699 19.269273 + 594 O 6.0000 0 15.999 7.083223 41.429846 22.411963 + 595 Si 4.0000 0 28.086 20.822344 50.969769 21.202878 + 596 Si 4.0000 0 28.086 18.475739 56.335571 20.422195 + 597 H 1.0000 0 1.008 15.511080 63.432947 25.688899 + 598 O 6.0000 0 15.999 15.560836 56.704275 21.015323 + 599 H 1.0000 0 1.008 20.196410 61.856103 25.367117 + 600 O 6.0000 0 15.999 20.178080 57.889360 22.411963 + 601 Si 4.0000 0 28.086 20.806641 58.890102 25.182415 + 602 O 6.0000 0 15.999 23.771300 51.792745 20.928679 + 603 O 6.0000 0 15.999 23.721543 58.521398 25.775543 + 604 O 6.0000 0 15.999 19.085969 53.369570 20.606897 + 605 O 6.0000 0 15.999 20.196410 50.041460 24.029493 + 606 O 6.0000 0 15.999 19.104300 57.336313 27.172183 + 607 Si 4.0000 0 28.086 5.365178 47.796390 25.963099 + 608 Si 4.0000 0 28.086 7.711783 42.430588 25.182415 + 609 O 6.0000 0 15.999 10.676442 35.333230 20.928679 + 610 O 6.0000 0 15.999 10.626686 42.061883 25.775543 + 611 O 6.0000 0 15.999 5.991112 36.910055 20.606897 + 612 O 6.0000 0 15.999 7.101553 33.581945 24.029493 + 613 O 6.0000 0 15.999 6.009442 40.876798 27.172183 + 614 Si 4.0000 0 28.086 5.380882 58.890102 25.182415 + 615 H 1.0000 0 1.008 2.416223 51.792745 20.928679 + 616 H 1.0000 0 1.008 2.465979 58.521398 25.775543 + 617 O 6.0000 0 15.999 7.101553 53.369570 20.606897 + 618 O 6.0000 0 15.999 5.991112 50.041460 24.029493 + 619 O 6.0000 0 15.999 7.083223 57.336313 27.172183 + 620 Si 4.0000 0 28.086 20.822344 47.796390 25.963099 + 621 Si 4.0000 0 28.086 18.475739 42.430588 25.182415 + 622 O 6.0000 0 15.999 15.511080 35.333230 20.928679 + 623 O 6.0000 0 15.999 15.560836 42.061883 25.775543 + 624 O 6.0000 0 15.999 20.196410 36.910055 20.606897 + 625 O 6.0000 0 15.999 19.085969 33.581945 24.029493 + 626 O 6.0000 0 15.999 20.178080 40.876798 27.172183 + 627 Si 4.0000 0 28.086 20.806641 39.876056 20.422195 + 628 O 6.0000 0 15.999 23.771300 46.973414 25.688899 + 629 O 6.0000 0 15.999 23.721543 40.244760 21.015323 + 630 O 6.0000 0 15.999 19.085969 45.396589 25.367117 + 631 O 6.0000 0 15.999 20.196410 48.724699 19.269273 + 632 O 6.0000 0 15.999 19.104300 41.429846 22.411963 + 633 Si 4.0000 0 28.086 5.365178 50.969769 21.202878 + 634 Si 4.0000 0 28.086 7.711783 56.335571 20.422195 + 635 H 1.0000 0 1.008 10.676442 63.432947 25.688899 + 636 O 6.0000 0 15.999 10.626686 56.704275 21.015323 + 637 H 1.0000 0 1.008 5.991112 61.856103 25.367117 + 638 O 6.0000 0 15.999 6.009442 57.889360 22.411963 + 639 Si 4.0000 0 28.086 13.093761 58.393010 21.426603 + 640 Si 4.0000 0 28.086 13.093761 61.786977 26.153507 + 641 O 6.0000 0 15.999 13.093761 59.462878 24.226572 + 642 O 6.0000 0 15.999 13.093761 60.740144 19.515844 + 643 Si 4.0000 0 28.086 13.093761 40.373148 26.186823 + 644 Si 4.0000 0 28.086 13.093761 36.979181 21.393287 + 645 O 6.0000 0 15.999 13.093761 39.303280 19.466352 + 646 O 6.0000 0 15.999 13.093761 38.026014 24.276064 + 647 Si 4.0000 0 28.086 7.727487 34.510273 30.723319 + 648 Si 4.0000 0 28.086 5.380882 39.876056 29.942635 + 649 H 1.0000 0 1.008 2.465979 40.244760 30.535763 + 650 O 6.0000 0 15.999 5.991112 48.724699 28.789713 + 651 Si 4.0000 0 28.086 20.822344 50.969769 30.723319 + 652 Si 4.0000 0 28.086 18.475739 56.335571 29.942635 + 653 O 6.0000 0 15.999 15.560836 56.704275 30.535763 + 654 O 6.0000 0 15.999 23.771300 51.792745 30.449119 + 655 O 6.0000 0 15.999 19.085969 53.369570 30.127337 + 656 H 1.0000 0 1.008 20.196410 50.041460 33.549933 + 657 O 6.0000 0 15.999 10.676442 35.333230 30.449119 + 658 O 6.0000 0 15.999 5.991112 36.910055 30.127337 + 659 H 1.0000 0 1.008 7.101553 33.581945 33.549933 + 660 H 1.0000 0 1.008 2.416223 51.792745 30.449119 + 661 O 6.0000 0 15.999 7.101553 53.369570 30.127337 + 662 H 1.0000 0 1.008 5.991112 50.041460 33.549933 + 663 O 6.0000 0 15.999 15.511080 35.333230 30.449119 + 664 O 6.0000 0 15.999 20.196410 36.910055 30.127337 + 665 H 1.0000 0 1.008 19.085969 33.581945 33.549933 + 666 Si 4.0000 0 28.086 18.460035 34.510273 30.723319 + 667 Si 4.0000 0 28.086 20.806641 39.876056 29.942635 + 668 O 6.0000 0 15.999 23.721543 40.244760 30.535763 + 669 O 6.0000 0 15.999 20.196410 48.724699 28.789713 + 670 Si 4.0000 0 28.086 5.365178 50.969769 30.723319 + 671 Si 4.0000 0 28.086 7.711783 56.335571 29.942635 + 672 O 6.0000 0 15.999 10.626686 56.704275 30.535763 + 673 Si 4.0000 0 28.086 13.093761 58.393010 30.947043 + 674 H 1.0000 0 1.008 13.093761 59.462878 33.747013 + 675 O 6.0000 0 15.999 13.093761 60.740144 29.036285 + 676 Si 4.0000 0 28.086 13.093761 36.979181 30.913727 + 677 O 6.0000 0 15.999 13.093761 39.303280 28.986793 + 678 H 1.0000 0 1.008 13.093761 38.026014 33.796505 + 679 Si 4.0000 0 28.086 33.917201 34.510273 21.202878 + 680 Si 4.0000 0 28.086 31.570596 39.876056 20.422195 + 681 O 6.0000 0 15.999 28.605937 46.973414 25.688899 + 682 O 6.0000 0 15.999 28.655694 40.244760 21.015323 + 683 O 6.0000 0 15.999 33.291268 45.396589 25.367117 + 684 O 6.0000 0 15.999 32.180827 48.724699 19.269273 + 685 O 6.0000 0 15.999 33.272937 41.429846 22.411963 + 686 Si 4.0000 0 28.086 47.012059 50.969769 21.202878 + 687 Si 4.0000 0 28.086 44.665454 56.335571 20.422195 + 688 H 1.0000 0 1.008 41.700794 63.432947 25.688899 + 689 O 6.0000 0 15.999 41.750551 56.704275 21.015323 + 690 H 1.0000 0 1.008 46.386125 61.856103 25.367117 + 691 O 6.0000 0 15.999 46.367794 57.889360 22.411963 + 692 Si 4.0000 0 28.086 46.996355 58.890102 25.182415 + 693 H 1.0000 0 1.008 49.961014 51.792745 20.928679 + 694 H 1.0000 0 1.008 49.911258 58.521398 25.775543 + 695 O 6.0000 0 15.999 45.275684 53.369570 20.606897 + 696 O 6.0000 0 15.999 46.386125 50.041460 24.029493 + 697 O 6.0000 0 15.999 45.294014 57.336313 27.172183 + 698 Si 4.0000 0 28.086 31.554893 47.796390 25.963099 + 699 Si 4.0000 0 28.086 33.901498 42.430588 25.182415 + 700 O 6.0000 0 15.999 36.866157 35.333230 20.928679 + 701 O 6.0000 0 15.999 36.816400 42.061883 25.775543 + 702 O 6.0000 0 15.999 32.180827 36.910055 20.606897 + 703 O 6.0000 0 15.999 33.291268 33.581945 24.029493 + 704 O 6.0000 0 15.999 32.199157 40.876798 27.172183 + 705 Si 4.0000 0 28.086 31.570596 58.890102 25.182415 + 706 O 6.0000 0 15.999 28.605937 51.792745 20.928679 + 707 O 6.0000 0 15.999 28.655694 58.521398 25.775543 + 708 O 6.0000 0 15.999 33.291268 53.369570 20.606897 + 709 O 6.0000 0 15.999 32.180827 50.041460 24.029493 + 710 O 6.0000 0 15.999 33.272937 57.336313 27.172183 + 711 Si 4.0000 0 28.086 47.012059 47.796390 25.963099 + 712 Si 4.0000 0 28.086 44.665454 42.430588 25.182415 + 713 O 6.0000 0 15.999 41.700794 35.333230 20.928679 + 714 O 6.0000 0 15.999 41.750551 42.061883 25.775543 + 715 O 6.0000 0 15.999 46.386125 36.910055 20.606897 + 716 O 6.0000 0 15.999 45.275684 33.581945 24.029493 + 717 O 6.0000 0 15.999 46.367794 40.876798 27.172183 + 718 Si 4.0000 0 28.086 44.649750 34.510273 21.202878 + 719 Si 4.0000 0 28.086 46.996355 39.876056 20.422195 + 720 H 1.0000 0 1.008 49.961014 46.973414 25.688899 + 721 H 1.0000 0 1.008 49.911258 40.244760 21.015323 + 722 O 6.0000 0 15.999 45.275684 45.396589 25.367117 + 723 O 6.0000 0 15.999 46.386125 48.724699 19.269273 + 724 O 6.0000 0 15.999 45.294014 41.429846 22.411963 + 725 Si 4.0000 0 28.086 31.554893 50.969769 21.202878 + 726 Si 4.0000 0 28.086 33.901498 56.335571 20.422195 + 727 H 1.0000 0 1.008 36.866157 63.432947 25.688899 + 728 O 6.0000 0 15.999 36.816400 56.704275 21.015323 + 729 H 1.0000 0 1.008 32.180827 61.856103 25.367117 + 730 O 6.0000 0 15.999 32.199157 57.889360 22.411963 + 731 Si 4.0000 0 28.086 26.188618 41.933495 21.426603 + 732 Si 4.0000 0 28.086 26.188618 45.327462 26.153507 + 733 O 6.0000 0 15.999 26.188618 43.003364 24.226572 + 734 O 6.0000 0 15.999 26.188618 44.280630 19.515844 + 735 Si 4.0000 0 28.086 39.283476 58.393010 21.426603 + 736 Si 4.0000 0 28.086 39.283476 61.786977 26.153507 + 737 O 6.0000 0 15.999 39.283476 59.462878 24.226572 + 738 O 6.0000 0 15.999 39.283476 60.740144 19.515844 + 739 Si 4.0000 0 28.086 26.188618 56.832663 26.186823 + 740 Si 4.0000 0 28.086 26.188618 53.438696 21.393287 + 741 O 6.0000 0 15.999 26.188618 55.762795 19.466352 + 742 O 6.0000 0 15.999 26.188618 54.485529 24.276064 + 743 Si 4.0000 0 28.086 39.283476 40.373148 26.186823 + 744 Si 4.0000 0 28.086 39.283476 36.979181 21.393287 + 745 O 6.0000 0 15.999 39.283476 39.303280 19.466352 + 746 O 6.0000 0 15.999 39.283476 38.026014 24.276064 + 747 Si 4.0000 0 28.086 33.917201 34.510273 30.723319 + 748 Si 4.0000 0 28.086 31.570596 39.876056 29.942635 + 749 O 6.0000 0 15.999 28.655694 40.244760 30.535763 + 750 O 6.0000 0 15.999 32.180827 48.724699 28.789713 + 751 Si 4.0000 0 28.086 47.012059 50.969769 30.723319 + 752 Si 4.0000 0 28.086 44.665454 56.335571 29.942635 + 753 O 6.0000 0 15.999 41.750551 56.704275 30.535763 + 754 H 1.0000 0 1.008 49.961014 51.792745 30.449119 + 755 O 6.0000 0 15.999 45.275684 53.369570 30.127337 + 756 H 1.0000 0 1.008 46.386125 50.041460 33.549933 + 757 O 6.0000 0 15.999 36.866157 35.333230 30.449119 + 758 O 6.0000 0 15.999 32.180827 36.910055 30.127337 + 759 H 1.0000 0 1.008 33.291268 33.581945 33.549933 + 760 O 6.0000 0 15.999 28.605937 51.792745 30.449119 + 761 O 6.0000 0 15.999 33.291268 53.369570 30.127337 + 762 H 1.0000 0 1.008 32.180827 50.041460 33.549933 + 763 O 6.0000 0 15.999 41.700794 35.333230 30.449119 + 764 O 6.0000 0 15.999 46.386125 36.910055 30.127337 + 765 H 1.0000 0 1.008 45.275684 33.581945 33.549933 + 766 Si 4.0000 0 28.086 44.649750 34.510273 30.723319 + 767 Si 4.0000 0 28.086 46.996355 39.876056 29.942635 + 768 H 1.0000 0 1.008 49.911258 40.244760 30.535763 + 769 O 6.0000 0 15.999 46.386125 48.724699 28.789713 + 770 Si 4.0000 0 28.086 31.554893 50.969769 30.723319 + 771 Si 4.0000 0 28.086 33.901498 56.335571 29.942635 + 772 O 6.0000 0 15.999 36.816400 56.704275 30.535763 + 773 Si 4.0000 0 28.086 26.188618 41.933495 30.947043 + 774 H 1.0000 0 1.008 26.188618 43.003364 33.747013 + 775 O 6.0000 0 15.999 26.188618 44.280630 29.036285 + 776 Si 4.0000 0 28.086 39.283476 58.393010 30.947043 + 777 H 1.0000 0 1.008 39.283476 59.462878 33.747013 + 778 O 6.0000 0 15.999 39.283476 60.740144 29.036285 + 779 Si 4.0000 0 28.086 26.188618 53.438696 30.913727 + 780 O 6.0000 0 15.999 26.188618 55.762795 28.986793 + 781 H 1.0000 0 1.008 26.188618 54.485529 33.796505 + 782 Si 4.0000 0 28.086 39.283476 36.979181 30.913727 + 783 O 6.0000 0 15.999 39.283476 39.303280 28.986793 + 784 H 1.0000 0 1.008 39.283476 38.026014 33.796505 + 785 H 1.0000 0 1.008 46.155673 57.719209 31.693485 + 786 H 1.0000 0 1.008 32.411279 57.719209 31.693485 + 787 H 1.0000 0 1.008 19.965958 57.719209 31.693485 + 788 H 1.0000 0 1.008 6.221564 57.719209 31.693485 + 789 H 1.0000 0 1.008 6.221564 24.800180 31.693485 + 790 H 1.0000 0 1.008 19.316421 41.259695 31.693485 + 791 H 1.0000 0 1.008 6.871101 41.259695 31.693485 + 792 H 1.0000 0 1.008 45.506136 41.259695 31.693485 + 793 H 1.0000 0 1.008 33.060815 41.259695 31.693485 + 794 H 1.0000 0 1.008 46.155673 24.800180 31.693485 + 795 H 1.0000 0 1.008 32.411279 24.800180 31.693485 + 796 H 1.0000 0 1.008 19.965958 24.800180 31.693485 + 797 H 1.0000 0 1.008 6.221564 8.127920 26.933265 + 798 H 1.0000 0 1.008 19.316421 8.340665 31.693485 + 799 H 1.0000 0 1.008 33.060815 8.340665 31.693485 + 800 H 1.0000 0 1.008 13.093761 6.500507 28.695076 + 801 H 1.0000 0 1.008 46.155673 8.127920 26.933265 + 802 H 1.0000 0 1.008 39.283476 6.500507 28.695076 + 803 H 1.0000 0 1.008 39.283476 5.427558 5.387023 + 804 H 1.0000 0 1.008 46.536604 16.889446 5.211619 + 805 H 1.0000 0 1.008 39.283476 60.419571 10.147244 + 806 H 1.0000 0 1.008 45.236208 57.261593 8.448701 + 807 H 1.0000 0 1.008 46.536604 49.808475 5.211619 + 808 H 1.0000 0 1.008 26.188618 43.245116 5.420131 + 809 H 1.0000 0 1.008 39.283476 26.785602 5.420131 + 810 H 1.0000 0 1.008 13.093761 5.427558 5.387023 + 811 H 1.0000 0 1.008 26.188618 10.326087 5.420131 + 812 H 1.0000 0 1.008 5.840633 16.889446 5.211619 + 813 H 1.0000 0 1.008 13.093761 26.785602 5.420131 + 814 H 1.0000 0 1.008 5.840633 49.808475 5.211619 + 815 H 1.0000 0 1.008 7.141029 57.261593 8.448701 + 816 H 1.0000 0 1.008 13.093761 60.419571 10.147244 + +------------------------------------------------------------------------------ + ORCA NDO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + +-------------- +NDO PARAMETERS +-------------- + +Gamma integral treatment ... Mataga-Nishimoto +Nuclear repulsuion treatment ... Direct (ZA*ZB/RAB) +Interaction factors: +s-s (sigma) = 1.0000 +s-p (sigma) = 1.0000 +s-d (sigma) = 1.0000 +p-p (sigma) = 1.2670 p-p(pi) = 0.5850 +p-d (sigma) = 1.0000 p-d(pi) = 1.0000 +d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 + +fGamma parameter for Mataga-Nishimoto gamma integrals: 1.2000 + +-------------------------- +Parameters for Element H : +-------------------------- + One-electron parameters (in eV) + U(s) = -13.060000 Beta(s) = 12.000000 Neff(s) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 12.850000 +-------------------------- +Parameters for Element O : +-------------------------- + One-electron parameters (in eV) + U(s) = -90.023218 Beta(s) = 34.000000 Neff(s) = 2.000000 + U(p) = -76.684970 Beta(p) = 34.000000 Neff(p) = 4.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 13.000000 + G(s,p)= 13.000000 G(p,p) = 13.000000 + Slater-Condon parameters (in eV) + F2(p,p)= 6.9027 G1(s,p)= 11.8152 +-------------------------- +Parameters for Element Al: +-------------------------- + One-electron parameters (in eV) + U(s) = -23.190162 Beta(s) = 11.300000 Neff(s) = 2.000000 + U(p) = -17.280324 Beta(p) = 11.300000 Neff(p) = 1.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 6.210000 + G(s,p)= 6.210000 G(p,p) = 6.210000 + Slater-Condon parameters (in eV) + F2(p,p)= 1.6025 G1(s,p)= 3.3590 +-------------------------- +Parameters for Element Si: +-------------------------- + One-electron parameters (in eV) + U(s) = -36.235929 Beta(s) = 13.000000 Neff(s) = 2.000000 + U(p) = -28.594917 Beta(p) = 13.000000 Neff(p) = 2.000000 + One-center electron repulsion parameters (in eV) + G(s,s)= 7.570000 + G(s,p)= 7.570000 G(p,p) = 7.570000 + Slater-Condon parameters (in eV) + F2(p,p)= 2.2627 G1(s,p)= 4.8122 + + Number of atoms .... 817 + Number of basis functions .... 2761 + + Overlap integrals .... done + One electron matrix .... done + Nuclear repulsion .... done + Integral list .... done + Electron-electron repulsion .... done +Initializing property integral containers ... done ( 0.0 sec) + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.480e-01 +Time for diagonalization ... 2.730 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.891 sec +Total time needed ... 3.652 sec +------------------------------- +INITIAL GUESS: EXTENDED HUECKEL +------------------------------- +EHT matrix was read from disk +EHT matrix was diagonalized +Initial density was built + ------------------ + INITIAL GUESS DONE + ------------------ + **** ENERGY FILE WAS UPDATED (orca_zindos_lessprint.en.tmp) **** +Finished Guess after 14.6 sec +Maximum memory used throughout the entire GUESS-calculation: 473.6 MB + + InCore treatment chosen for four center integrals: + Memory dedicated ... 40000 MB + Memory needed ... 65 MB + Number of tiny integrals ... 0 + Number of small integrals ... 0 + Number of regular integrals ... 3816829 + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + 1 -13377.1387988070491701 0.00e+00 9.85e-04 8.60e-02 3.86e-01 0.700 7.7 + 2 -13385.5013024811050855 -8.36e+00 8.85e-04 7.32e-02 3.03e-01 0.700 13.1 + 3 -13392.3362086251145229 -6.83e+00 7.10e-04 5.56e-02 2.32e-01 0.700 7.6 + ***Turning on AO-DIIS*** + 4 -13397.6876024073571898 -5.35e+00 7.17e-04 4.79e-02 1.77e-01 0.700 7.8 + 5 -13401.7949625060427934 -4.11e+00 5.72e-04 3.88e-02 1.29e-01 0.700 8.0 + 6 -13404.9422978711081669 -3.15e+00 4.32e-04 3.03e-02 9.34e-02 0.700 8.1 + 7 -13407.3267891533905640 -2.38e+00 1.07e-03 7.61e-02 6.69e-02 0.000 7.9 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 8 -13413.6679531022673473 -6.34e+00 5.89e-05 4.55e-03 3.28e-03 13.5 + 9 -13413.6743474121904001 -6.39e-03 2.42e-05 1.99e-03 4.68e-04 5.2 + 10 -13413.6753224910353310 -9.75e-04 1.36e-05 1.04e-03 1.54e-04 5.1 + 11 -13413.6754749841638841 -1.52e-04 4.23e-07 3.31e-05 1.42e-05 5.1 + 12 -13413.6754753156565130 -3.31e-07 8.67e-08 5.29e-06 2.45e-06 5.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_zindos_lessprint.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -13413.67547532735625 Eh -365004.66616 eV + +Components: +Nuclear Repulsion : 273352.88897073722910 Eh 7438310.26528 eV +Electronic Energy : -286766.56444606458535 Eh -7803314.93144 eV +One Electron Energy: -572945.37166210869327 Eh -15590636.17555 eV +Two Electron Energy: 286178.80721604410792 Eh 7787321.24411 eV + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.3149e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 5.2949e-06 Tolerance : 1.0000e-05 + Last RMS-Density change ... 8.6701e-08 Tolerance : 1.0000e-06 + Last DIIS Error ... 3.2814e-03 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 2.4547e-06 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 2.1550e-06 Tolerance : 5.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -1.185644 -32.2630 + 1 2.0000 -1.184620 -32.2352 + 2 2.0000 -1.181667 -32.1548 + 3 2.0000 -1.181074 -32.1387 + 4 2.0000 -1.157516 -31.4976 + 5 2.0000 -1.156376 -31.4666 + 6 2.0000 -1.152511 -31.3614 + 7 2.0000 -1.151931 -31.3456 + 8 2.0000 -1.127341 -30.6765 + 9 2.0000 -1.125880 -30.6368 + 10 2.0000 -1.121360 -30.5138 + 11 2.0000 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2.0000 0.282729 7.6934 + 1732 2.0000 0.284076 7.7301 + 1733 2.0000 0.284352 7.7376 + 1734 2.0000 0.285668 7.7734 + 1735 2.0000 0.285991 7.7822 + 1736 2.0000 0.286179 7.7873 + 1737 2.0000 0.286495 7.7959 + 1738 2.0000 0.288159 7.8412 + 1739 2.0000 0.288392 7.8475 + 1740 2.0000 0.289138 7.8678 + 1741 2.0000 0.289655 7.8819 + 1742 2.0000 0.290161 7.8957 + 1743 2.0000 0.291007 7.9187 + 1744 2.0000 0.291182 7.9235 + 1745 2.0000 0.292112 7.9488 + 1746 2.0000 0.292951 7.9716 + 1747 2.0000 0.293313 7.9815 + 1748 2.0000 0.295550 8.0423 + 1749 2.0000 0.295847 8.0504 + 1750 2.0000 0.296413 8.0658 + 1751 2.0000 0.296851 8.0777 + 1752 2.0000 0.297146 8.0858 + 1753 2.0000 0.298776 8.1301 + 1754 2.0000 0.299302 8.1444 + 1755 2.0000 0.300905 8.1880 + 1756 2.0000 0.301097 8.1933 + 1757 2.0000 0.301993 8.2176 + 1758 2.0000 0.302175 8.2226 + 1759 2.0000 0.302549 8.2328 + 1760 2.0000 0.303136 8.2487 + 1761 2.0000 0.304263 8.2794 + 1762 2.0000 0.305209 8.3052 + 1763 2.0000 0.306944 8.3524 + 1764 2.0000 0.308232 8.3874 + 1765 2.0000 0.309585 8.4242 + 1766 2.0000 0.311715 8.4822 + 1767 2.0000 0.313153 8.5213 + 1768 2.0000 0.313624 8.5341 + 1769 2.0000 0.315646 8.5892 + 1770 2.0000 0.316853 8.6220 + 1771 2.0000 0.317842 8.6489 + 1772 2.0000 0.321164 8.7393 + 1773 2.0000 0.322044 8.7633 + 1774 2.0000 0.322301 8.7702 + 1775 2.0000 0.323680 8.8078 + 1776 2.0000 0.325532 8.8582 + 1777 2.0000 0.331716 9.0265 + 1778 2.0000 0.332406 9.0452 + 1779 2.0000 0.335140 9.1196 + 1780 2.0000 0.343567 9.3489 + 1781 2.0000 0.345665 9.4060 + 1782 2.0000 0.363657 9.8956 + 1783 2.0000 0.374529 10.1915 + 1784 0.0000 0.536366 14.5952 + 1785 0.0000 0.537331 14.6215 + 1786 0.0000 0.539740 14.6871 + 1787 0.0000 0.540215 14.7000 + 1788 0.0000 0.555191 15.1075 + 1789 0.0000 0.556150 15.1336 + 1790 0.0000 0.556266 15.1368 + 1791 0.0000 0.556911 15.1543 + 1792 0.0000 0.557371 15.1668 + 1793 0.0000 0.557372 15.1669 + 1794 0.0000 0.573881 15.6161 +*Only the first 10 virtual orbitals were printed. +Total SCF time: 0 days 0 hours 1 min 41 sec +Finished LeanSCF after 101.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 709.0 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_zindos_lessprint.gbw +Number of atoms ... 817 +Number of basis functions ... 2761 +Max core memory ... 40000 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... YES +Angular momentum integrals ... YES +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 817 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 26.1896, 33.0350, 17.8012) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec) +Calculating integrals ... Linear Momentum done ( 0.5 sec) +Calculating integrals ... Angular Momentum (ElOri) done ( 0.5 sec) + +Property integrals calculated in 1.3 sec + +Maximum memory used throughout the entire PROPINT-calculation: 635.6 MB +------------------------------------------------------------------------------ + ORCA CIS CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... orca_zindos_lessprint.gbw +CI-vector output ... orca_zindos_lessprint.cis +Solver ... FN-2001 +Tamm-Dancoff approximation ... operative +CIS-Integral strategy ... AO-integrals +Integral handling ... AO integral Conventional +Reference state ... RHF +Generation of triplets ... off +Follow IRoot ... off +Number of operators ... 1 +Orbital ranges used for CIS calculation: + Operator 0: Orbitals 0...1783 to 1784...2760 +XAS localization array: + Operator 0: Orbitals -1... -1 + +------------------------ +DAVIDSON-DIAGONALIZATION +------------------------ + +Dimension of the eigenvalue problem ... 1742968 +Number of roots to be determined ... 50 +Maximum size of the expansion space ... 500 +Maximum number of iterations ... 100 +Convergence tolerance for the residual ... 1.000e-06 +Convergence tolerance for the energies ... 1.000e-06 +Orthogonality tolerance ... 1.000e-14 +Level Shift ... 0.000e+00 +Constructing the preconditioner ... o.k. +Building the initial guess ... o.k. +Number of trial vectors determined ... 500 + + + ****Iteration 0**** + Time for iteration : TOTAL=254.4 TRAFO=212.7 2-EL=32.9 + Size of expansion space: 150 + Lowest Energy : 0.125415393728 + Maximum Energy change : 0.175206936927 (vector 49) + Maximum residual norm : 0.000014452571 + + ****Iteration 1**** + Time for iteration : TOTAL=80.8 TRAFO=71.9 2-EL=6.1 + Size of expansion space: 200 + Lowest Energy : 0.125400022175 + Maximum Energy change : 0.000301681516 (vector 41) + Maximum residual norm : 0.000001546062 + + ****Iteration 2**** + Time for iteration : TOTAL=80.9 TRAFO=71.8 2-EL=6.2 + Size of expansion space: 250 + Lowest Energy : 0.125399898414 + Maximum Energy change : 0.000019748912 (vector 44) + Maximum residual norm : 0.000000136314 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + +Storing the converged CI vectors ... orca_zindos_lessprint.cis1 + + *** DAVIDSON DONE *** + +Total time for solving the CIS problem: 928.535sec + +----------------------------- +CIS-EXCITED STATES (SINGLETS) +----------------------------- + +the weight of the individual excitations are printed if larger than 1.0e-02 + +STATE 1: E= 0.125400 au 3.412 eV 27522.1 cm**-1 = 0.000000 Mult 1 + 1783a -> 1787a : 0.996871 (c= 0.99843442) + +STATE 2: E= 0.129219 au 3.516 eV 28360.4 cm**-1 = 0.000000 Mult 1 + 1783a -> 1786a : 0.998325 (c= -0.99916221) + +STATE 3: E= 0.133147 au 3.623 eV 29222.4 cm**-1 = 0.000000 Mult 1 + 1783a -> 1784a : 0.999055 (c= 0.99952755) + +STATE 4: E= 0.135753 au 3.694 eV 29794.4 cm**-1 = 0.000000 Mult 1 + 1783a -> 1785a : 0.999246 (c= -0.99962278) + +STATE 5: E= 0.135913 au 3.698 eV 29829.4 cm**-1 = 0.000000 Mult 1 + 1782a -> 1787a : 0.994994 (c= 0.99749395) + +STATE 6: E= 0.139929 au 3.808 eV 30710.8 cm**-1 = 0.000000 Mult 1 + 1782a -> 1786a : 0.996874 (c= 0.99843586) + +STATE 7: E= 0.142354 au 3.874 eV 31243.1 cm**-1 = 0.000000 Mult 1 + 1783a -> 1793a : 0.995985 (c= -0.99799058) + +STATE 8: E= 0.144137 au 3.922 eV 31634.5 cm**-1 = 0.000000 Mult 1 + 1782a -> 1784a : 0.998937 (c= -0.99946814) + +STATE 9: E= 0.146308 au 3.981 eV 32111.0 cm**-1 = 0.000000 Mult 1 + 1783a -> 1791a : 0.998725 (c= 0.99936227) + +STATE 10: E= 0.146790 au 3.994 eV 32216.8 cm**-1 = 0.000000 Mult 1 + 1782a -> 1785a : 0.999135 (c= 0.99956746) + +STATE 11: E= 0.149029 au 4.055 eV 32708.1 cm**-1 = 0.000000 Mult 1 + 1781a -> 1787a : 0.992355 (c= 0.99617035) + +STATE 12: E= 0.149668 au 4.073 eV 32848.3 cm**-1 = 0.000000 Mult 1 + 1783a -> 1788a : 0.151708 (c= -0.38949743) + 1783a -> 1789a : 0.846765 (c= 0.92019831) + +STATE 13: E= 0.151487 au 4.122 eV 33247.5 cm**-1 = 0.000000 Mult 1 + 1783a -> 1788a : 0.848069 (c= -0.92090645) + 1783a -> 1789a : 0.151671 (c= -0.38944925) + +STATE 14: E= 0.153111 au 4.166 eV 33604.1 cm**-1 = 0.000000 Mult 1 + 1783a -> 1790a : 0.179528 (c= 0.42370773) + 1783a -> 1792a : 0.819475 (c= 0.90524882) + +STATE 15: E= 0.153184 au 4.168 eV 33620.0 cm**-1 = 0.000000 Mult 1 + 1782a -> 1793a : 0.994089 (c= -0.99704005) + +STATE 16: E= 0.154312 au 4.199 eV 33867.6 cm**-1 = 0.000000 Mult 1 + 1783a -> 1790a : 0.820125 (c= -0.90560741) + 1783a -> 1792a : 0.179456 (c= 0.42362250) + +STATE 17: E= 0.156266 au 4.252 eV 34296.5 cm**-1 = 0.000000 Mult 1 + 1779a -> 1787a : 0.070383 (c= -0.26529788) + 1780a -> 1787a : 0.900078 (c= -0.94872438) + +STATE 18: E= 0.157205 au 4.278 eV 34502.5 cm**-1 = 0.000000 Mult 1 + 1782a -> 1791a : 0.997245 (c= -0.99862145) + +STATE 19: E= 0.157301 au 4.280 eV 34523.5 cm**-1 = 0.000000 Mult 1 + 1783a -> 1795a : 0.995131 (c= -0.99756260) + +STATE 20: E= 0.157646 au 4.290 eV 34599.4 cm**-1 = 0.000000 Mult 1 + 1779a -> 1786a : 0.042510 (c= 0.20617872) + 1780a -> 1786a : 0.919223 (c= -0.95876099) + 1781a -> 1786a : 0.025146 (c= 0.15857374) + +STATE 21: E= 0.160724 au 4.374 eV 35274.9 cm**-1 = 0.000000 Mult 1 + 1782a -> 1788a : 0.159913 (c= 0.39989125) + 1782a -> 1789a : 0.838085 (c= -0.91546956) + +STATE 22: E= 0.161201 au 4.387 eV 35379.5 cm**-1 = 0.000000 Mult 1 + 1781a -> 1784a : 0.996689 (c= -0.99834323) + +STATE 23: E= 0.161385 au 4.392 eV 35419.9 cm**-1 = 0.000000 Mult 1 + 1780a -> 1786a : 0.025144 (c= -0.15856729) + 1781a -> 1786a : 0.970255 (c= -0.98501534) + +STATE 24: E= 0.161472 au 4.394 eV 35439.0 cm**-1 = 0.000000 Mult 1 + 1783a -> 1794a : 0.994411 (c= -0.99720162) + +STATE 25: E= 0.162001 au 4.408 eV 35555.1 cm**-1 = 0.000000 Mult 1 + 1783a -> 1799a : 0.991662 (c= -0.99582204) + +STATE 26: E= 0.162413 au 4.419 eV 35645.4 cm**-1 = 0.000000 Mult 1 + 1782a -> 1788a : 0.839662 (c= -0.91633048) + 1782a -> 1789a : 0.159894 (c= -0.39986773) + +STATE 27: E= 0.162473 au 4.421 eV 35658.7 cm**-1 = 0.000000 Mult 1 + 1777a -> 1787a : 0.514978 (c= -0.71761972) + 1779a -> 1787a : 0.411552 (c= -0.64152318) + 1780a -> 1787a : 0.046974 (c= 0.21673561) + +STATE 28: E= 0.164209 au 4.468 eV 36039.8 cm**-1 = 0.000000 Mult 1 + 1782a -> 1790a : 0.196072 (c= 0.44280063) + 1782a -> 1792a : 0.802713 (c= 0.89594238) + +STATE 29: E= 0.164877 au 4.487 eV 36186.3 cm**-1 = 0.000000 Mult 1 + 1780a -> 1784a : 0.989483 (c= 0.99472757) + +STATE 30: E= 0.165310 au 4.498 eV 36281.4 cm**-1 = 0.000000 Mult 1 + 1782a -> 1790a : 0.803449 (c= -0.89635337) + 1782a -> 1792a : 0.195982 (c= 0.44269805) + +STATE 31: E= 0.165414 au 4.501 eV 36304.3 cm**-1 = 0.000000 Mult 1 + 1781a -> 1793a : 0.989164 (c= -0.99456742) + +STATE 32: E= 0.165829 au 4.512 eV 36395.3 cm**-1 = 0.000000 Mult 1 + 1777a -> 1786a : 0.154467 (c= 0.39302274) + 1778a -> 1786a : 0.069303 (c= 0.26325419) + 1779a -> 1786a : 0.737022 (c= -0.85850012) + 1780a -> 1786a : 0.030683 (c= -0.17516661) + +STATE 33: E= 0.166254 au 4.524 eV 36488.5 cm**-1 = 0.000000 Mult 1 + 1780a -> 1785a : 0.624918 (c= -0.79051784) + 1781a -> 1785a : 0.363772 (c= 0.60313539) + +STATE 34: E= 0.166445 au 4.529 eV 36530.5 cm**-1 = 0.000000 Mult 1 + 1778a -> 1786a : 0.925228 (c= 0.96188786) + 1779a -> 1786a : 0.063854 (c= 0.25269264) + +STATE 35: E= 0.166772 au 4.538 eV 36602.3 cm**-1 = 0.000000 Mult 1 + 1780a -> 1785a : 0.359934 (c= 0.59994525) + 1781a -> 1785a : 0.635646 (c= 0.79727419) + +STATE 36: E= 0.167481 au 4.557 eV 36757.9 cm**-1 = 0.000000 Mult 1 + 1783a -> 1798a : 0.998473 (c= -0.99923622) + +STATE 37: E= 0.167619 au 4.561 eV 36788.1 cm**-1 = 0.000000 Mult 1 + 1782a -> 1795a : 0.982557 (c= 0.99124036) + +STATE 38: E= 0.168411 au 4.583 eV 36962.0 cm**-1 = 0.000000 Mult 1 + 1775a -> 1787a : 0.013337 (c= 0.11548442) + 1777a -> 1787a : 0.421499 (c= 0.64922928) + 1778a -> 1787a : 0.018935 (c= -0.13760475) + 1779a -> 1787a : 0.493168 (c= -0.70225934) + 1780a -> 1787a : 0.025885 (c= 0.16088731) + +STATE 39: E= 0.170581 au 4.642 eV 37438.3 cm**-1 = 0.000000 Mult 1 + 1777a -> 1787a : 0.017960 (c= 0.13401608) + 1778a -> 1787a : 0.957781 (c= 0.97866303) + +STATE 40: E= 0.172071 au 4.682 eV 37765.3 cm**-1 = 0.000000 Mult 1 + 1772a -> 1787a : 0.077814 (c= 0.27895174) + 1773a -> 1787a : 0.039220 (c= 0.19803929) + 1774a -> 1787a : 0.654377 (c= 0.80893601) + 1775a -> 1787a : 0.182339 (c= -0.42701227) + 1776a -> 1787a : 0.028201 (c= 0.16793110) + +STATE 41: E= 0.172094 au 4.683 eV 37770.2 cm**-1 = 0.000000 Mult 1 + 1782a -> 1794a : 0.994007 (c= 0.99699885) + +STATE 42: E= 0.172750 au 4.701 eV 37914.2 cm**-1 = 0.000000 Mult 1 + 1777a -> 1793a : 0.020189 (c= -0.14208800) + 1779a -> 1793a : 0.112768 (c= -0.33580997) + 1780a -> 1793a : 0.842695 (c= -0.91798445) + +STATE 43: E= 0.173021 au 4.708 eV 37973.8 cm**-1 = 0.000000 Mult 1 + 1771a -> 1786a : 0.012674 (c= -0.11257934) + 1774a -> 1786a : 0.018327 (c= -0.13537800) + 1776a -> 1786a : 0.508490 (c= 0.71308492) + 1777a -> 1786a : 0.366124 (c= 0.60508199) + 1779a -> 1786a : 0.075718 (c= 0.27516905) + +STATE 44: E= 0.173253 au 4.714 eV 38024.7 cm**-1 = 0.000000 Mult 1 + 1782a -> 1799a : 0.986482 (c= -0.99321798) + +STATE 45: E= 0.173256 au 4.715 eV 38025.2 cm**-1 = 0.000000 Mult 1 + 1783a -> 1796a : 0.988373 (c= -0.99416967) + +STATE 46: E= 0.173386 au 4.718 eV 38053.9 cm**-1 = 0.000000 Mult 1 + 1777a -> 1784a : 0.090158 (c= -0.30026297) + 1779a -> 1784a : 0.891711 (c= -0.94430434) + +STATE 47: E= 0.173790 au 4.729 eV 38142.5 cm**-1 = 0.000000 Mult 1 + 1773a -> 1786a : 0.014040 (c= -0.11849124) + 1775a -> 1786a : 0.031761 (c= -0.17821570) + 1776a -> 1786a : 0.412820 (c= -0.64251094) + 1777a -> 1786a : 0.437099 (c= 0.66113488) + 1779a -> 1786a : 0.072140 (c= 0.26858811) + +STATE 48: E= 0.174575 au 4.750 eV 38314.8 cm**-1 = 0.000000 Mult 1 + 1779a -> 1791a : 0.036949 (c= 0.19222220) + 1780a -> 1791a : 0.923334 (c= -0.96090273) + 1781a -> 1791a : 0.023580 (c= 0.15355626) + +STATE 49: E= 0.174744 au 4.755 eV 38352.0 cm**-1 = 0.000000 Mult 1 + 1774a -> 1785a : 0.011109 (c= 0.10540075) + 1775a -> 1785a : 0.029731 (c= 0.17242821) + 1777a -> 1785a : 0.070514 (c= -0.26554413) + 1778a -> 1785a : 0.036119 (c= 0.19004902) + 1779a -> 1785a : 0.830337 (c= 0.91122802) + +STATE 50: E= 0.175196 au 4.767 eV 38451.0 cm**-1 = 0.000000 Mult 1 + 1783a -> 1797a : 0.998946 (c= 0.99947295) + +Storing amplitudes in GBW file ... +... GBW file created + +---------------------- +CIS-EXCITATION SPECTRA +---------------------- + +Center of mass = ( 26.1896, 33.0350, 17.8012) +Generating CIS transition densities ... done + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 3.412305 27522.1 363.3 0.000000000 0.00000 0.00000 0.00000 -0.00000 + 0-1A -> 2-1A 3.516235 28360.4 352.6 0.000000000 0.00000 -0.00000 -0.00000 0.00000 + 0-1A -> 3-1A 3.623121 29222.4 342.2 0.000000000 0.00000 0.00000 0.00000 -0.00000 + 0-1A -> 4-1A 3.694040 29794.4 335.6 0.000000000 0.00000 0.00000 -0.00000 -0.00000 + 0-1A -> 5-1A 3.698370 29829.4 335.2 0.000000000 0.00000 0.00000 -0.00000 0.00000 + 0-1A -> 6-1A 3.807658 30710.8 325.6 0.000000000 0.00000 0.00000 -0.00000 -0.00000 + 0-1A -> 7-1A 3.873655 31243.1 320.1 0.000000000 0.00000 0.00000 -0.00000 -0.00000 + 0-1A -> 8-1A 3.922177 31634.5 316.1 0.000000000 0.00000 -0.00000 -0.00000 0.00000 + 0-1A -> 9-1A 3.981254 32111.0 311.4 0.000000000 0.00000 0.00000 0.00001 -0.00000 + 0-1A -> 10-1A 3.994371 32216.8 310.4 0.000000000 0.00000 -0.00000 0.00000 -0.00000 + 0-1A -> 11-1A 4.055289 32708.1 305.7 0.000000000 0.00000 -0.00001 -0.00000 -0.00001 + 0-1A -> 12-1A 4.072672 32848.3 304.4 0.000000000 0.00000 0.00000 0.00000 -0.00000 + 0-1A -> 13-1A 4.122159 33247.5 300.8 0.000000000 0.00000 -0.00000 -0.00000 0.00000 + 0-1A -> 14-1A 4.166373 33604.1 297.6 0.000000000 0.00000 0.00000 -0.00000 -0.00000 + 0-1A -> 15-1A 4.168346 33620.0 297.4 0.000000000 0.00000 -0.00000 0.00001 0.00000 + 0-1A -> 16-1A 4.199047 33867.6 295.3 0.000000000 0.00000 0.00000 -0.00000 -0.00000 + 0-1A -> 17-1A 4.252226 34296.5 291.6 0.000000000 0.00000 -0.00001 -0.00000 -0.00000 + 0-1A -> 18-1A 4.277761 34502.5 289.8 0.000000000 0.00000 -0.00000 -0.00000 0.00000 + 0-1A -> 19-1A 4.280369 34523.5 289.7 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0-1A -> 20-1A 4.289778 34599.4 289.0 0.000000000 0.00000 -0.00000 0.00001 -0.00000 + 0-1A -> 21-1A 4.373533 35274.9 283.5 0.000000000 0.00000 -0.00000 -0.00000 0.00000 + 0-1A -> 22-1A 4.386502 35379.5 282.6 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 23-1A 4.391504 35419.9 282.3 0.000000000 0.00000 -0.00000 -0.00000 0.00000 + 0-1A -> 24-1A 4.393870 35439.0 282.2 0.000000000 0.00000 0.00000 -0.00000 0.00000 + 0-1A -> 25-1A 4.408264 35555.1 281.3 0.000000000 0.00000 -0.00002 0.00002 0.00004 + 0-1A -> 26-1A 4.419472 35645.4 280.5 0.000000000 0.00000 -0.00000 -0.00000 0.00000 + 0-1A -> 27-1A 4.421115 35658.7 280.4 0.000000000 0.00000 0.00000 -0.00001 0.00000 + 0-1A -> 28-1A 4.468363 36039.8 277.5 0.000000000 0.00000 0.00000 -0.00000 0.00000 + 0-1A -> 29-1A 4.486528 36186.3 276.3 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 30-1A 4.498320 36281.4 275.6 0.000000000 0.00000 0.00000 -0.00000 0.00000 + 0-1A -> 31-1A 4.501156 36304.3 275.4 0.000000000 0.00000 0.00000 -0.00002 0.00000 + 0-1A -> 32-1A 4.512436 36395.3 274.8 0.000000000 0.00000 0.00000 0.00002 -0.00000 + 0-1A -> 33-1A 4.523998 36488.5 274.1 0.000000000 0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 34-1A 4.529203 36530.5 273.7 0.000000000 0.00000 -0.00001 -0.00001 0.00001 + 0-1A -> 35-1A 4.538102 36602.3 273.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0-1A -> 36-1A 4.557394 36757.9 272.1 0.000000000 0.00000 -0.00001 -0.00000 -0.00001 + 0-1A -> 37-1A 4.561137 36788.1 271.8 0.000000000 0.00000 0.00001 0.00002 0.00002 + 0-1A -> 38-1A 4.582705 36962.0 270.5 0.000000000 0.00000 -0.00000 -0.00002 0.00001 + 0-1A -> 39-1A 4.641752 37438.3 267.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0-1A -> 40-1A 4.682298 37765.3 264.8 0.000000001 0.00000 -0.00004 -0.00005 -0.00004 + 0-1A -> 41-1A 4.682906 37770.2 264.8 0.000000000 0.00000 0.00000 -0.00000 -0.00000 + 0-1A -> 42-1A 4.700756 37914.2 263.8 0.000000000 0.00000 -0.00000 0.00000 -0.00000 + 0-1A -> 43-1A 4.708145 37973.8 263.3 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 44-1A 4.714457 38024.7 263.0 0.000000000 0.00000 -0.00001 0.00001 0.00001 + 0-1A -> 45-1A 4.714529 38025.2 263.0 0.000000000 0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 46-1A 4.718084 38053.9 262.8 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 47-1A 4.729070 38142.5 262.2 0.000000000 0.00000 -0.00000 0.00000 0.00001 + 0-1A -> 48-1A 4.750428 38314.8 261.0 0.000000000 0.00000 -0.00000 0.00003 -0.00001 + 0-1A -> 49-1A 4.755036 38352.0 260.7 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0-1A -> 50-1A 4.767321 38451.0 260.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + +---------------------------------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +---------------------------------------------------------------------------------------------------- + Transition Energy Energy Wavelength fosc(P2) P2 PX PY PZ + (eV) (cm-1) (nm) (au**2) (au) (au) (au) +---------------------------------------------------------------------------------------------------- + 0-1A -> 1-1A 3.412305 27522.1 363.3 0.000000000 0.00000 0.00000 -0.00000 -0.00000 + 0-1A -> 2-1A 3.516235 28360.4 352.6 0.000000000 0.00000 0.00000 -0.00000 0.00000 + 0-1A -> 3-1A 3.623121 29222.4 342.2 0.000000000 0.00000 0.00000 -0.00000 -0.00000 + 0-1A -> 4-1A 3.694040 29794.4 335.6 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0-1A -> 5-1A 3.698370 29829.4 335.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0-1A -> 6-1A 3.807658 30710.8 325.6 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 7-1A 3.873655 31243.1 320.1 0.000000000 0.00000 -0.00000 -0.00000 0.00000 + 0-1A -> 8-1A 3.922177 31634.5 316.1 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 9-1A 3.981254 32111.0 311.4 0.000000000 0.00000 -0.00000 0.00000 -0.00000 + 0-1A -> 10-1A 3.994371 32216.8 310.4 0.000000000 0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 11-1A 4.055289 32708.1 305.7 0.000000000 0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 12-1A 4.072672 32848.3 304.4 0.000000000 0.00000 0.00000 -0.00000 -0.00000 + 0-1A -> 13-1A 4.122159 33247.5 300.8 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 14-1A 4.166373 33604.1 297.6 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0-1A -> 15-1A 4.168346 33620.0 297.4 0.000000000 0.00000 0.00000 0.00000 -0.00000 + 0-1A -> 16-1A 4.199047 33867.6 295.3 0.000000000 0.00000 0.00000 0.00000 -0.00000 + 0-1A -> 17-1A 4.252226 34296.5 291.6 0.000000000 0.00000 -0.00001 -0.00000 -0.00000 + 0-1A -> 18-1A 4.277761 34502.5 289.8 0.000000000 0.00000 0.00000 -0.00000 0.00000 + 0-1A -> 19-1A 4.280369 34523.5 289.7 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0-1A -> 20-1A 4.289778 34599.4 289.0 0.000000000 0.00000 -0.00001 0.00001 0.00000 + 0-1A -> 21-1A 4.373533 35274.9 283.5 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 22-1A 4.386502 35379.5 282.6 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 23-1A 4.391504 35419.9 282.3 0.000000000 0.00000 0.00000 0.00000 -0.00000 + 0-1A -> 24-1A 4.393870 35439.0 282.2 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 25-1A 4.408264 35555.1 281.3 0.000000003 0.00000 0.00002 0.00001 -0.00001 + 0-1A -> 26-1A 4.419472 35645.4 280.5 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 27-1A 4.421115 35658.7 280.4 0.000000000 0.00000 0.00000 -0.00001 -0.00000 + 0-1A -> 28-1A 4.468363 36039.8 277.5 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0-1A -> 29-1A 4.486528 36186.3 276.3 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 30-1A 4.498320 36281.4 275.6 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0-1A -> 31-1A 4.501156 36304.3 275.4 0.000000000 0.00000 -0.00000 -0.00001 -0.00000 + 0-1A -> 32-1A 4.512436 36395.3 274.8 0.000000001 0.00000 -0.00001 0.00001 0.00000 + 0-1A -> 33-1A 4.523998 36488.5 274.1 0.000000000 0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 34-1A 4.529203 36530.5 273.7 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 35-1A 4.538102 36602.3 273.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0-1A -> 36-1A 4.557394 36757.9 272.1 0.000000000 0.00000 0.00000 -0.00000 0.00000 + 0-1A -> 37-1A 4.561137 36788.1 271.8 0.000000004 0.00000 0.00003 0.00002 0.00001 + 0-1A -> 38-1A 4.582705 36962.0 270.5 0.000000001 0.00000 -0.00001 -0.00001 -0.00000 + 0-1A -> 39-1A 4.641752 37438.3 267.1 0.000000000 0.00000 0.00000 0.00001 0.00001 + 0-1A -> 40-1A 4.682298 37765.3 264.8 0.000000006 0.00000 -0.00002 -0.00003 -0.00001 + 0-1A -> 41-1A 4.682906 37770.2 264.8 0.000000000 0.00000 -0.00000 0.00001 0.00001 + 0-1A -> 42-1A 4.700756 37914.2 263.8 0.000000000 0.00000 -0.00000 0.00000 -0.00000 + 0-1A -> 43-1A 4.708145 37973.8 263.3 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 44-1A 4.714457 38024.7 263.0 0.000000001 0.00000 0.00002 0.00000 -0.00000 + 0-1A -> 45-1A 4.714529 38025.2 263.0 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 46-1A 4.718084 38053.9 262.8 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 47-1A 4.729070 38142.5 262.2 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 48-1A 4.750428 38314.8 261.0 0.000000001 0.00000 -0.00001 0.00001 -0.00000 + 0-1A -> 49-1A 4.755036 38352.0 260.7 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0-1A -> 50-1A 4.767321 38451.0 260.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 3.412305 27522.1 363.3 -0.00000 0.00000 0.00000 -0.00000 + 0-1A -> 2-1A 3.516235 28360.4 352.6 -0.00000 0.00000 0.00000 0.00001 + 0-1A -> 3-1A 3.623121 29222.4 342.2 -0.00000 0.00000 -0.00000 0.00000 + 0-1A -> 4-1A 3.694040 29794.4 335.6 0.00000 -0.00000 -0.00000 0.00000 + 0-1A -> 5-1A 3.698370 29829.4 335.2 0.00000 -0.00000 -0.00000 -0.00001 + 0-1A -> 6-1A 3.807658 30710.8 325.6 -0.00000 -0.00001 -0.00000 -0.00001 + 0-1A -> 7-1A 3.873655 31243.1 320.1 -0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 8-1A 3.922177 31634.5 316.1 -0.00000 -0.00000 0.00000 -0.00000 + 0-1A -> 9-1A 3.981254 32111.0 311.4 0.00000 -0.00000 -0.00000 -0.00002 + 0-1A -> 10-1A 3.994371 32216.8 310.4 0.00000 0.00000 0.00000 -0.00000 + 0-1A -> 11-1A 4.055289 32708.1 305.7 0.00000 -0.00002 0.00001 0.00001 + 0-1A -> 12-1A 4.072672 32848.3 304.4 -0.00000 0.00000 -0.00000 0.00000 + 0-1A -> 13-1A 4.122159 33247.5 300.8 -0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 14-1A 4.166373 33604.1 297.6 0.00000 -0.00000 -0.00000 0.00000 + 0-1A -> 15-1A 4.168346 33620.0 297.4 0.00000 0.00000 -0.00000 0.00001 + 0-1A -> 16-1A 4.199047 33867.6 295.3 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 17-1A 4.252226 34296.5 291.6 0.00000 0.00001 0.00000 -0.00000 + 0-1A -> 18-1A 4.277761 34502.5 289.8 -0.00000 0.00000 0.00000 0.00001 + 0-1A -> 19-1A 4.280369 34523.5 289.7 0.00000 -0.00001 -0.00000 -0.00000 + 0-1A -> 20-1A 4.289778 34599.4 289.0 -0.00000 -0.00001 -0.00000 -0.00002 + 0-1A -> 21-1A 4.373533 35274.9 283.5 -0.00000 -0.00000 0.00000 -0.00000 + 0-1A -> 22-1A 4.386502 35379.5 282.6 -0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 23-1A 4.391504 35419.9 282.3 -0.00000 0.00000 0.00000 0.00000 + 0-1A -> 24-1A 4.393870 35439.0 282.2 0.00000 -0.00000 0.00000 -0.00000 + 0-1A -> 25-1A 4.408264 35555.1 281.3 -0.00000 0.00006 -0.00005 0.00008 + 0-1A -> 26-1A 4.419472 35645.4 280.5 -0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 27-1A 4.421115 35658.7 280.4 -0.00000 -0.00000 -0.00002 0.00001 + 0-1A -> 28-1A 4.468363 36039.8 277.5 0.00000 -0.00000 -0.00000 0.00000 + 0-1A -> 29-1A 4.486528 36186.3 276.3 -0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 30-1A 4.498320 36281.4 275.6 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 31-1A 4.501156 36304.3 275.4 -0.00000 0.00001 -0.00000 -0.00001 + 0-1A -> 32-1A 4.512436 36395.3 274.8 -0.00000 -0.00002 0.00000 -0.00003 + 0-1A -> 33-1A 4.523998 36488.5 274.1 0.00000 0.00000 -0.00000 -0.00000 + 0-1A -> 34-1A 4.529203 36530.5 273.7 -0.00000 0.00001 0.00000 0.00003 + 0-1A -> 35-1A 4.538102 36602.3 273.2 -0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 36-1A 4.557394 36757.9 272.1 0.00000 -0.00001 -0.00001 0.00002 + 0-1A -> 37-1A 4.561137 36788.1 271.8 0.00000 -0.00001 -0.00003 0.00002 + 0-1A -> 38-1A 4.582705 36962.0 270.5 0.00000 0.00003 0.00000 -0.00005 + 0-1A -> 39-1A 4.641752 37438.3 267.1 -0.00000 -0.00001 -0.00001 0.00002 + 0-1A -> 40-1A 4.682298 37765.3 264.8 0.00000 -0.00002 0.00003 0.00002 + 0-1A -> 41-1A 4.682906 37770.2 264.8 -0.00000 -0.00003 -0.00000 -0.00002 + 0-1A -> 42-1A 4.700756 37914.2 263.8 0.00000 0.00001 -0.00001 -0.00001 + 0-1A -> 43-1A 4.708145 37973.8 263.3 -0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 44-1A 4.714457 38024.7 263.0 -0.00000 0.00002 -0.00000 0.00007 + 0-1A -> 45-1A 4.714529 38025.2 263.0 -0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 46-1A 4.718084 38053.9 262.8 -0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 47-1A 4.729070 38142.5 262.2 0.00000 0.00000 0.00000 -0.00000 + 0-1A -> 48-1A 4.750428 38314.8 261.0 -0.00000 -0.00000 -0.00001 -0.00005 + 0-1A -> 49-1A 4.755036 38352.0 260.7 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 50-1A 4.767321 38451.0 260.1 -0.00000 -0.00000 0.00000 0.00000 + +------------------------------------------------------------------------------------------ + CD SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +------------------------------------------------------------------------------------------ + Transition Energy Energy Wavelength R MX MY MZ + (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------------------------------ + 0-1A -> 1-1A 3.412305 27522.1 363.3 -0.00000 0.00000 0.00000 -0.00000 + 0-1A -> 2-1A 3.516235 28360.4 352.6 0.00000 0.00000 0.00000 0.00001 + 0-1A -> 3-1A 3.623121 29222.4 342.2 0.00000 0.00000 -0.00000 0.00000 + 0-1A -> 4-1A 3.694040 29794.4 335.6 -0.00000 -0.00000 -0.00000 0.00000 + 0-1A -> 5-1A 3.698370 29829.4 335.2 -0.00000 -0.00000 -0.00000 -0.00001 + 0-1A -> 6-1A 3.807658 30710.8 325.6 -0.00000 -0.00001 -0.00000 -0.00001 + 0-1A -> 7-1A 3.873655 31243.1 320.1 0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 8-1A 3.922177 31634.5 316.1 0.00000 -0.00000 0.00000 -0.00000 + 0-1A -> 9-1A 3.981254 32111.0 311.4 0.00000 -0.00000 -0.00000 -0.00002 + 0-1A -> 10-1A 3.994371 32216.8 310.4 0.00000 0.00000 0.00000 -0.00000 + 0-1A -> 11-1A 4.055289 32708.1 305.7 0.00000 -0.00002 0.00001 0.00001 + 0-1A -> 12-1A 4.072672 32848.3 304.4 0.00000 0.00000 -0.00000 0.00000 + 0-1A -> 13-1A 4.122159 33247.5 300.8 0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 14-1A 4.166373 33604.1 297.6 -0.00000 -0.00000 -0.00000 0.00000 + 0-1A -> 15-1A 4.168346 33620.0 297.4 -0.00000 0.00000 -0.00000 0.00001 + 0-1A -> 16-1A 4.199047 33867.6 295.3 -0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 17-1A 4.252226 34296.5 291.6 -0.00000 0.00001 0.00000 -0.00000 + 0-1A -> 18-1A 4.277761 34502.5 289.8 0.00000 0.00000 0.00000 0.00001 + 0-1A -> 19-1A 4.280369 34523.5 289.7 -0.00000 -0.00001 -0.00000 -0.00000 + 0-1A -> 20-1A 4.289778 34599.4 289.0 0.00000 -0.00001 -0.00000 -0.00002 + 0-1A -> 21-1A 4.373533 35274.9 283.5 0.00000 -0.00000 0.00000 -0.00000 + 0-1A -> 22-1A 4.386502 35379.5 282.6 -0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 23-1A 4.391504 35419.9 282.3 -0.00000 0.00000 0.00000 0.00000 + 0-1A -> 24-1A 4.393870 35439.0 282.2 0.00000 -0.00000 0.00000 -0.00000 + 0-1A -> 25-1A 4.408264 35555.1 281.3 0.00000 0.00006 -0.00005 0.00008 + 0-1A -> 26-1A 4.419472 35645.4 280.5 0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 27-1A 4.421115 35658.7 280.4 0.00000 -0.00000 -0.00002 0.00001 + 0-1A -> 28-1A 4.468363 36039.8 277.5 -0.00000 -0.00000 -0.00000 0.00000 + 0-1A -> 29-1A 4.486528 36186.3 276.3 -0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 30-1A 4.498320 36281.4 275.6 -0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 31-1A 4.501156 36304.3 275.4 0.00000 0.00001 -0.00000 -0.00001 + 0-1A -> 32-1A 4.512436 36395.3 274.8 0.00000 -0.00002 0.00000 -0.00003 + 0-1A -> 33-1A 4.523998 36488.5 274.1 0.00000 0.00000 -0.00000 -0.00000 + 0-1A -> 34-1A 4.529203 36530.5 273.7 0.00000 0.00001 0.00000 0.00003 + 0-1A -> 35-1A 4.538102 36602.3 273.2 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 36-1A 4.557394 36757.9 272.1 -0.00000 -0.00001 -0.00001 0.00002 + 0-1A -> 37-1A 4.561137 36788.1 271.8 -0.00000 -0.00001 -0.00003 0.00002 + 0-1A -> 38-1A 4.582705 36962.0 270.5 -0.00000 0.00003 0.00000 -0.00005 + 0-1A -> 39-1A 4.641752 37438.3 267.1 -0.00000 -0.00001 -0.00001 0.00002 + 0-1A -> 40-1A 4.682298 37765.3 264.8 -0.00000 -0.00002 0.00003 0.00002 + 0-1A -> 41-1A 4.682906 37770.2 264.8 -0.00000 -0.00003 -0.00000 -0.00002 + 0-1A -> 42-1A 4.700756 37914.2 263.8 -0.00000 0.00001 -0.00001 -0.00001 + 0-1A -> 43-1A 4.708145 37973.8 263.3 0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 44-1A 4.714457 38024.7 263.0 0.00000 0.00002 -0.00000 0.00007 + 0-1A -> 45-1A 4.714529 38025.2 263.0 0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 46-1A 4.718084 38053.9 262.8 -0.00000 -0.00000 -0.00000 -0.00000 + 0-1A -> 47-1A 4.729070 38142.5 262.2 -0.00000 0.00000 0.00000 -0.00000 + 0-1A -> 48-1A 4.750428 38314.8 261.0 0.00000 -0.00000 -0.00001 -0.00005 + 0-1A -> 49-1A 4.755036 38352.0 260.7 -0.00000 -0.00000 0.00000 0.00000 + 0-1A -> 50-1A 4.767321 38451.0 260.1 -0.00000 -0.00000 0.00000 0.00000 + +Total run time: 1026.207 sec + + *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR *** +----------------------- +CIS/TD-DFT TOTAL ENERGY +----------------------- + + E(SCF) = -13413.675475327 Eh + DE(CIS) = 0.125399898 Eh (Root 1) + ----------------------------- --------- + E(tot) = -13413.550075429 Eh + + +Maximum memory used throughout the entire CIS-calculation: 20038.6 MB +=> NOW LEAVING ORCA_CIS + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -13413.550075428942 +------------------------- -------------------- + + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_zindos_lessprint.gbw +Number of atoms ... 817 +Number of basis functions ... 2761 +Max core memory ... 40000 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 26.189605 33.035045 17.801191 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -13413.6754753273562528 Eh +Basis : AO + X Y Z +Electronic contribution: -2.325508522 4.175629646 -13.721315250 +Nuclear contribution : 2.066948789 0.794345537 11.828774012 + ----------------------------------------- +Total Dipole Moment : -0.258559733 4.969975184 -1.892541238 + ----------------------------------------- +Magnitude (a.u.) : 5.324398445 +Magnitude (Debye) : 13.533545318 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.000019 0.000013 0.000010 +Rotational constants in MHz : 0.556214 0.398584 0.304908 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 4.898837 -0.257692 -2.069832 +x,y,z [Debye]: 12.451855 -0.655002 -5.261096 + + + +Dipole moment calculation done in 0.1 sec + +Maximum memory used throughout the entire PROP-calculation: 543.6 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_zindos_lessprint.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + +It goes without saying that in many instances, there are alternative algorithms to achieve similar +results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances +ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also +fully appreciative of our colleagues work. Hence this citation list should not be read as indicating +that the listed papers, which are focused on our own work, are the only ones worth citing. It simply +meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your +own literature research and citing the relevant literature in a scientifically appropriate manner. + +List of essential papers. We consider these as the minimum necessary citations + + 1. Ridley, J.; Zerner, M. + An Intermediate Neglect of Differential Overlap Technique for Spectroscopy: Pyrrole and the Azines + Theor. Chim. Acta 1973 32 , 111-134 + doi.org/10.1007/BF00528484 + 2. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.70019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Bacon, A.D.; Zerner, M.C. + An Intermediate Neglect of Differential Overlap Theory for Transition Metal Complexes: Fe, Co and Cu Chlorides + Theor. Chim. Acta 1979 53 , 21-54 + doi.org/10.1007/BF00547605 + 2. Neese, F.; Olbrich, G. + Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals + Chem. Phys. Lett. 2002 362 , 170-178 + doi.org/10.1016/s0009-2614(02)01053-9 + 3. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 1145.420 sec (= 19.090 min) +STO integral calculation ... 0.335 sec (= 0.006 min) 0.0 % +SCF iterations ... 116.296 sec (= 1.938 min) 10.2 % +Property integrals ... 1.748 sec (= 0.029 min) 0.2 % +Property calculations ... 0.620 sec (= 0.010 min) 0.1 % +CIS module ... 1026.420 sec (= 17.107 min) 89.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 19 minutes 5 seconds 627 msec diff --git a/ORCA/ORCA6.1/1509.xyz b/ORCA/ORCA6.1/1509.xyz new file mode 100644 index 0000000..63c7c75 --- /dev/null +++ b/ORCA/ORCA6.1/1509.xyz @@ -0,0 +1,819 @@ +817 + +H 11.914196 15.824289 8.322765 +Al 11.050646 13.748989 8.225677 +O 10.956939 15.544243 8.325056 +O 12.680506 13.789104 8.690966 +O 10.789834 13.295247 6.638718 +O 9.936927 13.097568 9.314528 +Si 9.723309 16.666465 8.718846 +Si 13.889989 12.682468 8.824661 +Si 9.758592 12.402260 10.797928 +Si 9.787084 12.377210 5.726424 +O 8.208110 16.147260 8.555980 +Si 6.928920 15.276260 8.801840 +O 10.099860 17.770800 7.677860 +Si 9.768630 18.262050 6.182080 +O 10.099860 17.074000 10.196860 +Si 9.768630 18.262050 11.220080 +O 15.163940 13.548190 8.601830 +Si 16.706440 13.743300 8.287960 +O 13.858420 11.412500 7.808340 +Si 13.858420 10.858540 6.282840 +O 13.858420 12.088400 10.301150 +Si 13.858420 10.858540 11.320840 +O 10.099860 10.821960 10.904700 +Si 11.018710 9.552040 11.220080 +O 10.677780 13.213730 11.859900 +Si 11.010400 13.743300 13.325960 +O 8.234440 12.586610 11.120830 +Si 6.928920 13.480250 11.338470 +O 10.109560 12.921070 4.302900 +Si 11.010400 13.743300 3.249960 +O 10.099860 10.821960 5.866700 +Si 11.018710 9.552040 6.182080 +O 8.234440 12.586610 6.082830 +Si 6.928920 13.480250 6.300470 +O 12.579230 9.987540 6.036980 +O 6.928920 14.046400 7.782150 +O 12.579230 9.987540 11.074980 +O 6.928920 14.722300 10.327340 +H 10.677780 13.213730 1.783900 +H 1.278610 7.437260 3.517980 +O 3.757980 6.602840 3.347700 +H 3.748280 4.503730 1.783900 +Si 11.018710 9.552040 1.144080 +O 8.208110 16.147260 3.517980 +O 10.687480 15.312840 3.347700 +H 10.099860 17.074000 0.120860 +Si 9.768630 16.582750 3.663080 +O 12.579230 9.987540 0.998980 +O 12.552900 13.548190 3.563830 +H 10.099860 10.821960 0.828700 +O 10.687480 9.060800 2.639860 +Si 2.839130 7.872760 3.663080 +Si 4.080900 5.033300 3.249960 +O 5.623400 4.838190 3.563830 +O 3.180060 4.211070 4.302900 +Si 4.089210 16.582750 3.663080 +Si 2.847440 13.743300 3.249960 +H 1.304940 13.548190 3.563830 +O 3.748280 12.921070 4.302900 +Si 11.018710 7.872760 3.663080 +Si 9.776940 5.033300 3.249960 +O 8.234440 4.838190 3.563830 +O 10.677780 4.211070 4.302900 +O 12.579230 7.437260 3.517980 +O 10.099860 6.602840 3.347700 +H 10.687480 8.364000 0.120860 +H 10.109560 4.503730 1.783900 +O 5.649730 16.147260 3.517980 +O 3.170360 15.312840 3.347700 +H 3.757980 17.074000 0.120860 +H 3.180060 13.213730 1.783900 +Si 6.928920 15.276260 3.763840 +Si 6.928920 3.944550 3.781470 +Si 2.847440 3.681500 5.768960 +H 1.278610 7.437260 8.555980 +H 1.304940 3.876610 6.082830 +O 3.757980 6.602840 8.385700 +O 3.170360 8.364000 5.158860 +O 3.748280 4.503730 6.821900 +O 10.099860 17.074000 5.158860 +O 10.687480 9.060800 7.677860 +Si 2.839130 7.872760 8.701080 +Si 4.080900 5.033300 8.287960 +H 5.649730 1.277540 6.036980 +O 5.623400 4.838190 8.601830 +H 3.170360 2.111960 5.866700 +O 3.180060 4.211070 9.340900 +Si 4.089210 16.582750 8.701080 +Si 2.847440 13.743300 8.287960 +H 1.278610 9.987540 6.036980 +H 1.304940 13.548190 8.601830 +O 3.757980 10.821960 5.866700 +O 3.170360 9.060800 7.677860 +O 3.748280 12.921070 9.340900 +Si 11.018710 7.872760 8.701080 +Si 9.776940 5.033300 8.287960 +H 8.208110 1.277540 6.036980 +O 8.234440 4.838190 8.601830 +H 10.687480 2.111960 5.866700 +O 10.677780 4.211070 9.340900 +Si 11.010400 3.681500 5.768960 +O 12.579230 7.437260 8.555980 +O 12.552900 3.876610 6.082830 +O 10.099860 6.602840 8.385700 +O 10.687480 8.364000 5.158860 +O 10.109560 4.503730 6.821900 +Si 2.839130 9.552040 6.182080 +Si 4.080900 12.391500 5.768960 +O 5.649730 16.147260 8.555980 +O 5.623400 12.586610 6.082830 +O 3.170360 15.312840 8.385700 +O 3.757980 17.074000 5.158860 +O 3.180060 13.213730 6.821900 +O 6.928920 14.722300 5.289340 +Si 6.928920 3.944550 8.819470 +Si 6.928920 2.148540 6.282840 +O 6.928920 3.378400 5.263150 +O 6.928920 2.702500 7.808340 +O 15.137610 7.437260 3.517980 +O 17.616980 6.602840 3.347700 +H 17.029360 8.364000 0.120860 +H 17.607280 4.503730 1.783900 +O 22.067110 16.147260 3.517980 +O 24.546480 15.312840 3.347700 +H 23.958860 17.074000 0.120860 +H 24.536780 13.213730 1.783900 +Si 23.627630 16.582750 3.663080 +Si 24.869400 13.743300 3.249960 +H 26.411900 13.548190 3.563830 +O 23.968560 12.921070 4.302900 +Si 16.698130 7.872760 3.663080 +Si 17.939900 5.033300 3.249960 +O 19.482400 4.838190 3.563830 +O 17.039060 4.211070 4.302900 +Si 17.948210 16.582750 3.663080 +Si 16.706440 13.743300 3.249960 +O 15.137610 9.987540 0.998980 +O 15.163940 13.548190 3.563830 +H 17.616980 10.821960 0.828700 +O 17.029360 9.060800 2.639860 +O 17.607280 12.921070 4.302900 +Si 24.877710 7.872760 3.663080 +Si 23.635940 5.033300 3.249960 +O 22.093440 4.838190 3.563830 +O 24.536780 4.211070 4.302900 +H 26.438230 7.437260 3.517980 +O 23.958860 6.602840 3.347700 +H 23.968560 4.503730 1.783900 +Si 16.698130 9.552040 1.144080 +O 19.508730 16.147260 3.517980 +O 17.029360 15.312840 3.347700 +H 17.616980 17.074000 0.120860 +H 17.039060 13.213730 1.783900 +Si 13.858420 6.566260 3.763840 +Si 20.787920 15.276260 3.763840 +Si 13.858420 12.654550 3.781470 +Si 13.858420 10.858540 1.244840 +H 13.858420 12.088400 0.225150 +O 13.858420 11.412500 2.770340 +Si 20.787920 3.944550 3.781470 +Si 16.706440 3.681500 5.768960 +O 15.137610 7.437260 8.555980 +O 15.163940 3.876610 6.082830 +O 17.616980 6.602840 8.385700 +O 17.029360 8.364000 5.158860 +O 17.607280 4.503730 6.821900 +Si 24.877710 9.552040 6.182080 +Si 23.635940 12.391500 5.768960 +O 22.067110 16.147260 8.555980 +O 22.093440 12.586610 6.082830 +O 24.546480 15.312840 8.385700 +O 23.958860 17.074000 5.158860 +O 24.536780 13.213730 6.821900 +Si 23.627630 16.582750 8.701080 +Si 24.869400 13.743300 8.287960 +H 26.438230 9.987540 6.036980 +H 26.411900 13.548190 8.601830 +O 23.958860 10.821960 5.866700 +O 24.546480 9.060800 7.677860 +O 23.968560 12.921070 9.340900 +Si 16.698130 7.872760 8.701080 +Si 17.939900 5.033300 8.287960 +H 19.508730 1.277540 6.036980 +O 19.482400 4.838190 8.601830 +H 17.029360 2.111960 5.866700 +O 17.039060 4.211070 9.340900 +Si 17.948210 16.582750 8.701080 +O 15.137610 9.987540 6.036980 +O 17.616980 10.821960 5.866700 +O 17.029360 9.060800 7.677860 +O 17.607280 12.921070 9.340900 +Si 24.877710 7.872760 8.701080 +Si 23.635940 5.033300 8.287960 +H 22.067110 1.277540 6.036980 +O 22.093440 4.838190 8.601830 +H 24.546480 2.111960 5.866700 +O 24.536780 4.211070 9.340900 +Si 24.869400 3.681500 5.768960 +H 26.438230 7.437260 8.555980 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24.546480 25.784000 10.196860 +O 23.968560 21.923730 11.859900 +Si 16.698130 26.972040 11.220080 +Si 17.939900 29.811500 10.806960 +H 19.508730 33.567270 13.593980 +O 19.482400 30.006610 11.120830 +H 17.029360 32.732840 13.423700 +O 17.039060 30.633730 11.859900 +Si 13.858420 22.190250 11.338470 +Si 13.858420 23.986260 13.839840 +O 13.858420 22.756400 12.820150 +O 13.858420 23.432300 10.327340 +Si 20.787920 30.900250 11.338470 +Si 20.787920 32.696260 13.839840 +O 20.787920 31.466400 12.820150 +O 20.787920 32.142300 10.327340 +Si 13.858420 30.074550 13.857470 +Si 13.858420 28.278540 11.320840 +O 13.858420 29.508400 10.301150 +O 13.858420 28.832500 12.846340 +Si 20.787920 21.364550 13.857470 +Si 20.787920 19.568540 11.320840 +O 20.787920 20.798400 10.301150 +O 20.787920 20.122500 12.846340 +Si 17.948210 18.262050 16.258080 +Si 16.706440 21.101500 15.844960 +O 15.163940 21.296610 16.158830 +O 17.029360 25.784000 15.234860 +Si 24.877710 26.972040 16.258080 +Si 23.635940 29.811500 15.844960 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20.787920 20.798400 15.339150 +H 20.787920 20.122500 17.884340 +H 24.424530 30.543690 16.771470 +H 17.151310 30.543690 16.771470 +H 10.565530 30.543690 16.771470 +H 3.292310 30.543690 16.771470 +H 3.292310 13.123690 16.771470 +H 10.221810 21.833690 16.771470 +H 3.636030 21.833690 16.771470 +H 24.080810 21.833690 16.771470 +H 17.495030 21.833690 16.771470 +H 24.424530 13.123690 16.771470 +H 17.151310 13.123690 16.771470 +H 10.565530 13.123690 16.771470 +H 3.292310 4.301110 14.252470 +H 10.221810 4.413690 16.771470 +H 17.495030 4.413690 16.771470 +H 6.928920 3.439920 15.184780 +H 24.424530 4.301110 14.252470 +H 20.787920 3.439920 15.184780 +H 20.787920 2.872140 2.850690 +H 24.626110 8.937510 2.757870 +H 20.787920 31.972660 5.369690 +H 23.937970 30.301530 4.470860 +H 24.626110 26.357510 2.757870 +H 13.858420 22.884330 2.868210 +H 20.787920 14.174330 2.868210 +H 6.928920 2.872140 2.850690 +H 13.858420 5.464330 2.868210 +H 3.090730 8.937510 2.757870 +H 6.928920 14.174330 2.868210 +H 3.090730 26.357510 2.757870 +H 3.778870 30.301530 4.470860 +H 6.928920 31.972660 5.369690 diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 1d115c2..1cf128d 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -890,6 +890,7 @@ regressions: - loc_entry: ORCA/ORCA6.0/casscf_beryllium_atom_sym.out - loc_entry: ORCA/ORCA6.0/commercial_version.out - loc_entry: ORCA/ORCA6.0/ho-h_cas_aDZ_scanSA.out + - loc_entry: ORCA/ORCA6.1/1509.out - loc_entry: Psi3/Psi3.4/dvb_sp_hf.out tests: - Psi3SPTest