Job execution start: Wed 10 Dec 06:14:36 GMT 2025 PBS Job ID is: 1236189.pbs-7 with array index -1 PBS Job name is: C50 The output file name is: /rds/general/user/rzepa/home/MOTY/C50.out Original temporary directory is: /var/tmp/pbs.1236189.pbs-7 Temporary directory is: /dev/shm/1236189-C50 Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1236189-C50-jPD6 ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 6.9G 856G 1% /var Size of EPHEMERAL_TMPDIR: Filesystem Size Used Avail Use% Mounted on rds 14P 13P 1.1P 93% /rds Size of /dev/shm: Filesystem Size Used Avail Use% Mounted on tmpfs 504G 32M 504G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 32M 504G 1% /dev/shm tmpfs 504G 1.8M 504G 1% /run tmpfs 504G 0 504G 0% /sys/fs/cgroup /dev/sda3 20G 5.8G 15G 29% / /dev/sda5 863G 6.9G 856G 1% /var /dev/sda4 10G 104M 9.9G 2% /tmp /dev/sda2 1014M 248M 767M 25% /boot /dev/sda1 200M 5.9M 194M 3% /boot/efi rds 14P 13P 1.1P 93% /rds ulimit -a core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 4125360 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 964689920 open files (-n) 16384 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) 4125360 virtual memory (kbytes, -v) unlimited file locks (-x) unlimited Using AVX2 ORCA path: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin Which ORCA: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin/orca NBOEXE: /sw-eb/software/NBO/7.0.10-gfbf-2023b/bin/nbo7.i8.exe PBS_O_PATH: /usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/pbs/bin:/rds/general/user/rzepa/home/bin PATH: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin:/sw-eb/software/NBO/7.0.10-gfbf-2023b/bin:/sw-eb/software/FFTW/3.3.10-GCC-13.2.0/bin:/sw-eb/software/FlexiBLAS/3.3.1-GCC-13.2.0/bin:/sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin:/sw-eb/software/OpenMPI/4.1.6-GCC-13.2.0/bin:/sw-eb/software/UCC/1.2.0-GCCcore-13.2.0/bin:/sw-eb/software/PMIx/4.2.6-GCCcore-13.2.0/bin:/sw-eb/software/libfabric/1.19.0-GCCcore-13.2.0/bin:/sw-eb/software/UCX/1.15.0-GCCcore-13.2.0/bin:/sw-eb/software/libevent/2.1.12-GCCcore-13.2.0/bin:/sw-eb/software/OpenSSL/1.1/bin:/sw-eb/software/hwloc/2.9.2-GCCcore-13.2.0/sbin:/sw-eb/software/hwloc/2.9.2-GCCcore-13.2.0/bin:/sw-eb/software/libxml2/2.11.5-GCCcore-13.2.0/bin:/sw-eb/software/XZ/5.4.4-GCCcore-13.2.0/bin:/sw-eb/software/numactl/2.0.16-GCCcore-13.2.0/bin:/sw-eb/software/binutils/2.40-GCCcore-13.2.0/bin:/sw-eb/software/GCCcore/13.2.0/bin:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/pbs/bin:/rds/general/user/rzepa/home/bin:/bin cpu model name: model name : AMD EPYC 7742 64-Core Processor ml Checking file: /rds/general/user/rzepa/home/MOTY/-0.61114538 File not found: /rds/general/user/rzepa/home/MOTY/-0.61114538 Checking file: /rds/general/user/rzepa/home/MOTY/10.56006861 File not found: /rds/general/user/rzepa/home/MOTY/10.56006861 Checking file: /rds/general/user/rzepa/home/MOTY/0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/-1.93288987 File not found: /rds/general/user/rzepa/home/MOTY/-1.93288987 Checking file: /rds/general/user/rzepa/home/MOTY/10.38605713 File not found: /rds/general/user/rzepa/home/MOTY/10.38605713 Checking file: /rds/general/user/rzepa/home/MOTY/0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/-3.11352460 File not found: /rds/general/user/rzepa/home/MOTY/-3.11352460 Checking file: /rds/general/user/rzepa/home/MOTY/10.06970594 File not found: 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/rds/general/user/rzepa/home/MOTY/-9.55953055 Checking file: /rds/general/user/rzepa/home/MOTY/0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/9.25854764 File not found: /rds/general/user/rzepa/home/MOTY/9.25854764 Checking file: /rds/general/user/rzepa/home/MOTY/3.92468301 File not found: /rds/general/user/rzepa/home/MOTY/3.92468301 Checking file: /rds/general/user/rzepa/home/MOTY/0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/3.11352460 File not found: /rds/general/user/rzepa/home/MOTY/3.11352460 Checking file: /rds/general/user/rzepa/home/MOTY/-10.06970594 File not found: /rds/general/user/rzepa/home/MOTY/-10.06970594 Checking file: /rds/general/user/rzepa/home/MOTY/0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/8.74837612 File not found: /rds/general/user/rzepa/home/MOTY/8.74837612 Checking file: /rds/general/user/rzepa/home/MOTY/5.15634574 File not found: /rds/general/user/rzepa/home/MOTY/5.15634574 Checking file: /rds/general/user/rzepa/home/MOTY/-0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/-0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/1.93288987 File not found: /rds/general/user/rzepa/home/MOTY/1.93288987 Checking file: /rds/general/user/rzepa/home/MOTY/-10.38605713 File not found: /rds/general/user/rzepa/home/MOTY/-10.38605713 Checking file: /rds/general/user/rzepa/home/MOTY/0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/8.13723537 File not found: /rds/general/user/rzepa/home/MOTY/8.13723537 Checking file: /rds/general/user/rzepa/home/MOTY/6.21487463 File not found: /rds/general/user/rzepa/home/MOTY/6.21487463 Checking file: /rds/general/user/rzepa/home/MOTY/-0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/-0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/-9.74891022 File not found: /rds/general/user/rzepa/home/MOTY/-9.74891022 Checking file: /rds/general/user/rzepa/home/MOTY/0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/-0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/-0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/9.74891022 File not found: /rds/general/user/rzepa/home/MOTY/9.74891022 Checking file: /rds/general/user/rzepa/home/MOTY/0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/-0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/-0.00000000 Input file: C50.inp # avogadro generated ORCA file # C18H18 | Geometry Optimization | revPBE/def2-TZVP # ! opt r2SCAN-3c def2-mTZVPP ExtremeSCF freq %maxcore 7500 %pal nprocs 128 end * xyz 0 1 C -0.61114538 10.56006861 0.00000000 C -1.93288987 10.38605713 0.00000000 C -3.11352460 10.06970594 0.00000000 C 0.61114538 10.56006861 -0.00000000 C -4.34519329 9.55953055 0.00000000 C 1.93288987 10.38605713 -0.00000000 C -5.40372216 8.94838807 0.00000000 C 3.11352460 10.06970594 -0.00000000 C -6.46138072 8.13681858 0.00000000 C 4.34519329 9.55953055 -0.00000000 C 5.40372216 8.94838807 -0.00000000 C -7.32566558 7.27253383 0.00000000 C 6.46138072 8.13681858 -0.00000000 C -8.13723537 6.21487463 0.00000000 C 7.32566558 7.27253383 -0.00000000 C -8.74837612 5.15634574 0.00000000 C -8.13723537 -6.21487463 0.00000000 C -7.32566558 -7.27253383 0.00000000 C -6.46138072 -8.13681858 0.00000000 C -8.74837612 -5.15634574 0.00000000 C -5.40372216 -8.94838807 0.00000000 C -9.25854764 -3.92468301 0.00000000 C -4.34519329 -9.55953055 0.00000000 C -9.57489883 -2.74404828 0.00000000 C -3.11352460 -10.06970594 0.00000000 C -9.74891031 -1.42230378 0.00000000 C -9.74891031 1.42230378 -0.00000000 C -1.93288987 -10.38605713 0.00000000 C -9.57489883 2.74404828 -0.00000000 C -0.61114538 -10.56006861 0.00000000 C -9.25854764 3.92468301 -0.00000000 C 0.61114538 -10.56006861 0.00000000 C 8.74837612 -5.15634574 0.00000000 C 9.25854764 -3.92468301 -0.00000000 C 9.57489883 -2.74404828 -0.00000000 C 8.13723537 -6.21487463 0.00000000 C 9.74891031 -1.42230378 -0.00000000 C 7.32566558 -7.27253383 0.00000000 C 9.74891031 1.42230378 0.00000000 C 6.46138072 -8.13681858 0.00000000 C 9.57489883 2.74404828 0.00000000 C 5.40372216 -8.94838807 0.00000000 C 4.34519329 -9.55953055 0.00000000 C 9.25854764 3.92468301 0.00000000 C 3.11352460 -10.06970594 0.00000000 C 8.74837612 5.15634574 -0.00000000 C 1.93288987 -10.38605713 0.00000000 C 8.13723537 6.21487463 -0.00000000 C -9.74891022 0.00000000 -0.00000000 C 9.74891022 0.00000000 -0.00000000 * End of input file. ***************** * 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 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) 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: Wed Dec 10 06:14:50 2025 * Host name: cx3-12-21 * Process ID: 2803479 * Working dir.: /var/tmp/pbs.1236189.pbs-7 *********************************** NOTE: MaxCore=7500 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 Your calculation utilizes the geometrical counterpoise correction gCP Please cite in your paper: H.Kruse, S. Grimme J.Chem.Phys., 136, (2012), 154101 Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-mTZVPP Stefan Grimme, Andreas Hansen, Sebastian Ehlert, and Jan-Michael Mewes J. Chem. Phys. 154, 064103 (2021). DOI: 10.1063/5.0040021 ----- AuxJ basis set information ----- Your calculation utilizes the basis: def2-mTZVPP/J Stefan Grimme, Andreas Hansen, Sebastian Ehlert, and Jan-Michael Mewes J. Chem. Phys. 154, 000000 (2021). DOI: 10.1063/5.0040021 ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: SCAN, rSCAN, or r2SCAN functional requested. ===> : libXC variant has now been activated. WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = C50.inp | 1> # avogadro generated ORCA file | 2> # C18H18 | Geometry Optimization | revPBE/def2-TZVP | 3> # | 4> ! opt r2SCAN-3c def2-mTZVPP ExtremeSCF freq | 5> | 6> %maxcore 7500 | 7> | 8> %pal | 9> nprocs 128 | 10> end | 11> | 12> * xyz 0 1 | 13> C -0.61114538 10.56006861 0.00000000 | 14> C -1.93288987 10.38605713 0.00000000 | 15> C -3.11352460 10.06970594 0.00000000 | 16> C 0.61114538 10.56006861 -0.00000000 | 17> C -4.34519329 9.55953055 0.00000000 | 18> C 1.93288987 10.38605713 -0.00000000 | 19> C -5.40372216 8.94838807 0.00000000 | 20> C 3.11352460 10.06970594 -0.00000000 | 21> C -6.46138072 8.13681858 0.00000000 | 22> C 4.34519329 9.55953055 -0.00000000 | 23> C 5.40372216 8.94838807 -0.00000000 | 24> C -7.32566558 7.27253383 0.00000000 | 25> C 6.46138072 8.13681858 -0.00000000 | 26> C -8.13723537 6.21487463 0.00000000 | 27> C 7.32566558 7.27253383 -0.00000000 | 28> C -8.74837612 5.15634574 0.00000000 | 29> C -8.13723537 -6.21487463 0.00000000 | 30> C -7.32566558 -7.27253383 0.00000000 | 31> C -6.46138072 -8.13681858 0.00000000 | 32> C -8.74837612 -5.15634574 0.00000000 | 33> C -5.40372216 -8.94838807 0.00000000 | 34> C -9.25854764 -3.92468301 0.00000000 | 35> C -4.34519329 -9.55953055 0.00000000 | 36> C -9.57489883 -2.74404828 0.00000000 | 37> C -3.11352460 -10.06970594 0.00000000 | 38> C -9.74891031 -1.42230378 0.00000000 | 39> C -9.74891031 1.42230378 -0.00000000 | 40> C -1.93288987 -10.38605713 0.00000000 | 41> C -9.57489883 2.74404828 -0.00000000 | 42> C -0.61114538 -10.56006861 0.00000000 | 43> C -9.25854764 3.92468301 -0.00000000 | 44> C 0.61114538 -10.56006861 0.00000000 | 45> C 8.74837612 -5.15634574 0.00000000 | 46> C 9.25854764 -3.92468301 -0.00000000 | 47> C 9.57489883 -2.74404828 -0.00000000 | 48> C 8.13723537 -6.21487463 0.00000000 | 49> C 9.74891031 -1.42230378 -0.00000000 | 50> C 7.32566558 -7.27253383 0.00000000 | 51> C 9.74891031 1.42230378 0.00000000 | 52> C 6.46138072 -8.13681858 0.00000000 | 53> C 9.57489883 2.74404828 0.00000000 | 54> C 5.40372216 -8.94838807 0.00000000 | 55> C 4.34519329 -9.55953055 0.00000000 | 56> C 9.25854764 3.92468301 0.00000000 | 57> C 3.11352460 -10.06970594 0.00000000 | 58> C 8.74837612 5.15634574 -0.00000000 | 59> C 1.93288987 -10.38605713 0.00000000 | 60> C 8.13723537 6.21487463 -0.00000000 | 61> C -9.74891022 0.00000000 -0.00000000 | 62> C 9.74891022 0.00000000 -0.00000000 | 63> * | 64> | 65> | 66> | 67> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 150 Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr Strict Convergence .... False ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in redundant internal coordinates (2022) Making redundant internal coordinates ... (2022 redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 160 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3331 0.769909 2. B(C 2,C 1) 1.2223 1.156964 3. B(C 3,C 0) 1.2223 1.156932 4. B(C 4,C 2) 1.3331 0.769911 5. B(C 5,C 3) 1.3331 0.769909 6. B(C 6,C 4) 1.2223 1.156960 7. B(C 7,C 5) 1.2223 1.156964 8. B(C 8,C 6) 1.3331 0.769911 9. B(C 9,C 7) 1.3331 0.769911 10. B(C 10,C 9) 1.2223 1.156960 11. B(C 11,C 8) 1.2223 1.156964 12. B(C 12,C 10) 1.3331 0.769911 13. B(C 13,C 11) 1.3331 0.769909 14. B(C 14,C 12) 1.2223 1.156964 15. B(C 15,C 13) 1.2223 1.156964 16. B(C 17,C 16) 1.3331 0.769909 17. B(C 18,C 17) 1.2223 1.156964 18. B(C 19,C 16) 1.2223 1.156964 19. B(C 20,C 18) 1.3331 0.769911 20. B(C 21,C 19) 1.3331 0.769931 21. B(C 22,C 20) 1.2223 1.156960 22. B(C 22,C 0) 20.4632 0.010000 23. B(C 23,C 21) 1.2223 1.156964 24. B(C 24,C 22) 1.3331 0.769911 25. B(C 25,C 23) 1.3331 0.769909 26. B(C 27,C 24) 1.2223 1.156964 27. B(C 28,C 26) 1.3331 0.769909 28. B(C 29,C 27) 1.3331 0.769909 29. B(C 30,C 28) 1.2223 1.156964 30. B(C 30,C 15) 1.3331 0.769931 31. B(C 31,C 29) 1.2223 1.156932 32. B(C 32,C 22) 13.8141 0.010000 33. B(C 32,C 0) 18.2922 0.010000 34. B(C 33,C 32) 1.3331 0.769931 35. B(C 34,C 33) 1.2223 1.156964 36. B(C 35,C 32) 1.2223 1.156964 37. B(C 36,C 34) 1.3331 0.769909 38. B(C 37,C 35) 1.3331 0.769909 39. B(C 39,C 37) 1.2223 1.156964 40. B(C 40,C 38) 1.3331 0.769909 41. B(C 41,C 39) 1.3331 0.769911 42. B(C 42,C 41) 1.2223 1.156960 43. B(C 43,C 40) 1.2223 1.156964 44. B(C 44,C 42) 1.3331 0.769911 45. B(C 45,C 32) 10.3127 0.010000 46. B(C 45,C 22) 19.6977 0.010000 47. B(C 45,C 0) 10.8074 0.010000 48. B(C 45,C 43) 1.3331 0.769931 49. B(C 46,C 44) 1.2223 1.156964 50. B(C 46,C 31) 1.3331 0.769909 51. B(C 47,C 45) 1.2223 1.156964 52. B(C 47,C 14) 1.3331 0.769909 53. B(C 48,C 45) 19.2025 0.010000 54. B(C 48,C 32) 19.2025 0.010000 55. B(C 48,C 22) 10.9811 0.010000 56. B(C 48,C 0) 13.9647 0.010000 57. B(C 48,C 26) 1.4223 0.554881 58. B(C 48,C 25) 1.4223 0.554881 59. B(C 49,C 38) 1.4223 0.554881 60. B(C 49,C 36) 1.4223 0.554881 61. A(C 1,C 0,C 3) 172.5000 0.506357 62. A(C 0,C 1,C 2) 172.5000 0.506359 63. A(C 1,C 2,C 4) 172.5000 0.506359 64. A(C 0,C 3,C 5) 172.5000 0.506357 65. A(C 2,C 4,C 6) 172.5000 0.506359 66. A(C 3,C 5,C 7) 172.5000 0.506359 67. A(C 4,C 6,C 8) 172.5000 0.506359 68. A(C 5,C 7,C 9) 172.5000 0.506359 69. A(C 6,C 8,C 11) 172.5000 0.506359 70. A(C 7,C 9,C 10) 172.5000 0.506359 71. A(C 9,C 10,C 12) 172.5000 0.506359 72. A(C 8,C 11,C 13) 172.5000 0.506359 73. A(C 10,C 12,C 14) 172.5000 0.506359 74. A(C 11,C 13,C 15) 172.5000 0.506359 75. A(C 12,C 14,C 47) 172.5000 0.506359 76. A(C 13,C 15,C 30) 172.5001 0.506362 77. A(C 17,C 16,C 19) 172.5000 0.506359 78. A(C 16,C 17,C 18) 172.5000 0.506359 79. A(C 17,C 18,C 20) 172.5000 0.506359 80. A(C 16,C 19,C 21) 172.5001 0.506362 81. A(C 18,C 20,C 22) 172.5000 0.506359 82. A(C 19,C 21,C 23) 172.5000 0.506362 83. A(C 20,C 22,C 24) 172.5000 0.506359 84. A(C 21,C 23,C 25) 172.5000 0.506359 85. A(C 22,C 24,C 27) 172.5000 0.506359 86. A(C 23,C 25,C 48) 172.5000 0.442412 87. A(C 28,C 26,C 48) 172.5000 0.442412 88. A(C 24,C 27,C 29) 172.5000 0.506359 89. A(C 26,C 28,C 30) 172.5000 0.506359 90. A(C 27,C 29,C 31) 172.5000 0.506357 91. A(C 15,C 30,C 28) 172.5000 0.506362 92. A(C 29,C 31,C 46) 172.5000 0.506357 93. A(C 33,C 32,C 35) 172.5001 0.506362 94. A(C 32,C 33,C 34) 172.5000 0.506362 95. A(C 33,C 34,C 36) 172.5000 0.506359 96. A(C 32,C 35,C 37) 172.5000 0.506359 97. A(C 34,C 36,C 49) 172.5000 0.442412 98. A(C 35,C 37,C 39) 172.5000 0.506359 99. A(C 40,C 38,C 49) 172.5000 0.442412 100. A(C 37,C 39,C 41) 172.5000 0.506359 101. A(C 38,C 40,C 43) 172.5000 0.506359 102. A(C 39,C 41,C 42) 172.5000 0.506359 103. A(C 41,C 42,C 44) 172.5000 0.506359 104. A(C 40,C 43,C 45) 172.5000 0.506362 105. A(C 42,C 44,C 46) 172.5000 0.506359 106. A(C 43,C 45,C 47) 172.5001 0.506362 107. A(C 31,C 46,C 44) 172.5000 0.506359 108. A(C 14,C 47,C 45) 172.5000 0.506359 109. L(C 25,C 48,C 26,C 23, 2) 180.0000 0.417161 110. L(C 25,C 48,C 26,C 23, 1) 180.0000 0.417161 111. L(C 36,C 49,C 38,C 34, 2) 180.0000 0.417161 112. L(C 36,C 49,C 38,C 34, 1) 180.0000 0.417161 113. D(C 2,C 1,C 0,C 3) 0.0000 0.049797 114. D(C 4,C 2,C 1,C 0) 0.0000 0.085152 115. D(C 5,C 3,C 0,C 1) 0.0000 0.125675 116. D(C 6,C 4,C 2,C 1) 0.0000 0.034034 117. D(C 7,C 5,C 3,C 0) 0.0000 0.034034 118. D(C 8,C 6,C 4,C 2) 0.0000 0.085151 119. D(C 9,C 7,C 5,C 3) 0.0000 0.085152 120. D(C 11,C 8,C 6,C 4) 0.0000 0.034034 121. D(C 10,C 9,C 7,C 5) 0.0000 0.034034 122. D(C 12,C 10,C 9,C 7) 0.0000 0.085151 123. D(C 13,C 11,C 8,C 6) 0.0000 0.085152 124. D(C 14,C 12,C 10,C 9) 0.0000 0.034034 125. D(C 15,C 13,C 11,C 8) 0.0000 0.034034 126. D(C 47,C 14,C 12,C 10) 0.0000 0.085152 127. D(C 30,C 15,C 13,C 11) 0.0000 0.085152 128. D(C 18,C 17,C 16,C 19) 0.0000 0.034034 129. D(C 20,C 18,C 17,C 16) 0.0000 0.085152 130. D(C 21,C 19,C 16,C 17) 0.0000 0.085152 131. D(C 22,C 20,C 18,C 17) 0.0000 0.034034 132. D(C 23,C 21,C 19,C 16) 0.0000 0.034036 133. D(C 24,C 22,C 20,C 18) 0.0000 0.125683 134. D(C 25,C 23,C 21,C 19) 0.0000 0.085152 135. D(C 27,C 24,C 22,C 20) 0.0000 0.049797 136. D(C 48,C 25,C 23,C 21) 0.0000 0.034034 137. D(C 28,C 26,C 25,C 23) 0.0000 0.010000 138. D(C 29,C 27,C 24,C 22) 0.0000 0.085152 139. D(C 30,C 28,C 26,C 48) 0.0000 0.034034 140. D(C 31,C 29,C 27,C 24) 0.0000 0.034034 141. D(C 15,C 30,C 28,C 26) 0.0000 0.085152 142. D(C 28,C 30,C 15,C 13) 0.0000 0.034036 143. D(C 46,C 31,C 29,C 27) 0.0000 0.085147 144. D(C 34,C 33,C 32,C 35) 0.0000 0.049800 145. D(C 36,C 34,C 33,C 32) 0.0000 0.085152 146. D(C 37,C 35,C 32,C 33) 0.0000 0.125683 147. D(C 49,C 36,C 34,C 33) 0.0000 0.034034 148. D(C 39,C 37,C 35,C 32) 0.0000 0.034034 149. D(C 40,C 38,C 36,C 34) 0.0000 0.010000 150. D(C 41,C 39,C 37,C 35) 0.0000 0.085152 151. D(C 43,C 40,C 38,C 49) 0.0000 0.034034 152. D(C 42,C 41,C 39,C 37) 0.0000 0.034034 153. D(C 44,C 42,C 41,C 39) 0.0000 0.085151 154. D(C 45,C 43,C 40,C 38) 0.0000 0.085152 155. D(C 46,C 44,C 42,C 41) 0.0000 0.034034 156. D(C 47,C 45,C 43,C 40) 0.0000 0.049800 157. D(C 31,C 46,C 44,C 42) 0.0000 0.085152 158. D(C 44,C 46,C 31,C 29) 0.0000 0.034034 159. D(C 14,C 47,C 45,C 43) 0.0000 0.125683 160. D(C 45,C 47,C 14,C 12) 0.0000 0.034034 ----------------------------------------------------------------- Number of atoms .... 50 Number of degrees of freedom .... 160 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.611145 10.560069 0.000000 C -1.932890 10.386057 0.000000 C -3.113525 10.069706 0.000000 C 0.611145 10.560069 -0.000000 C -4.345193 9.559531 0.000000 C 1.932890 10.386057 -0.000000 C -5.403722 8.948388 0.000000 C 3.113525 10.069706 -0.000000 C -6.461381 8.136819 0.000000 C 4.345193 9.559531 -0.000000 C 5.403722 8.948388 -0.000000 C -7.325666 7.272534 0.000000 C 6.461381 8.136819 -0.000000 C -8.137235 6.214875 0.000000 C 7.325666 7.272534 -0.000000 C -8.748376 5.156346 0.000000 C -8.137235 -6.214875 0.000000 C -7.325666 -7.272534 0.000000 C -6.461381 -8.136819 0.000000 C -8.748376 -5.156346 0.000000 C -5.403722 -8.948388 0.000000 C -9.258548 -3.924683 0.000000 C -4.345193 -9.559531 0.000000 C -9.574899 -2.744048 0.000000 C -3.113525 -10.069706 0.000000 C -9.748910 -1.422304 0.000000 C -9.748910 1.422304 -0.000000 C -1.932890 -10.386057 0.000000 C -9.574899 2.744048 -0.000000 C -0.611145 -10.560069 0.000000 C -9.258548 3.924683 -0.000000 C 0.611145 -10.560069 0.000000 C 8.748376 -5.156346 0.000000 C 9.258548 -3.924683 -0.000000 C 9.574899 -2.744048 -0.000000 C 8.137235 -6.214875 0.000000 C 9.748910 -1.422304 -0.000000 C 7.325666 -7.272534 0.000000 C 9.748910 1.422304 0.000000 C 6.461381 -8.136819 0.000000 C 9.574899 2.744048 0.000000 C 5.403722 -8.948388 0.000000 C 4.345193 -9.559531 0.000000 C 9.258548 3.924683 0.000000 C 3.113525 -10.069706 0.000000 C 8.748376 5.156346 -0.000000 C 1.932890 -10.386057 0.000000 C 8.137235 6.214875 -0.000000 C -9.748910 0.000000 -0.000000 C 9.748910 0.000000 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.154897 19.955638 0.000000 1 C 6.0000 0 12.011 -3.652633 19.626804 0.000000 2 C 6.0000 0 12.011 -5.883709 19.028986 0.000000 3 C 6.0000 0 12.011 1.154897 19.955638 -0.000000 4 C 6.0000 0 12.011 -8.211225 18.064895 0.000000 5 C 6.0000 0 12.011 3.652633 19.626804 -0.000000 6 C 6.0000 0 12.011 -10.211555 16.910003 0.000000 7 C 6.0000 0 12.011 5.883709 19.028986 -0.000000 8 C 6.0000 0 12.011 -12.210240 15.376359 0.000000 9 C 6.0000 0 12.011 8.211225 18.064895 -0.000000 10 C 6.0000 0 12.011 10.211555 16.910003 -0.000000 11 C 6.0000 0 12.011 -13.843502 13.743097 0.000000 12 C 6.0000 0 12.011 12.210240 15.376359 -0.000000 13 C 6.0000 0 12.011 -15.377146 11.744411 0.000000 14 C 6.0000 0 12.011 13.843502 13.743097 -0.000000 15 C 6.0000 0 12.011 -16.532035 9.744081 0.000000 16 C 6.0000 0 12.011 -15.377146 -11.744411 0.000000 17 C 6.0000 0 12.011 -13.843502 -13.743097 0.000000 18 C 6.0000 0 12.011 -12.210240 -15.376359 0.000000 19 C 6.0000 0 12.011 -16.532035 -9.744081 0.000000 20 C 6.0000 0 12.011 -10.211555 -16.910003 0.000000 21 C 6.0000 0 12.011 -17.496119 -7.416576 0.000000 22 C 6.0000 0 12.011 -8.211225 -18.064895 0.000000 23 C 6.0000 0 12.011 -18.093937 -5.185500 0.000000 24 C 6.0000 0 12.011 -5.883709 -19.028986 0.000000 25 C 6.0000 0 12.011 -18.422771 -2.687765 0.000000 26 C 6.0000 0 12.011 -18.422771 2.687765 -0.000000 27 C 6.0000 0 12.011 -3.652633 -19.626804 0.000000 28 C 6.0000 0 12.011 -18.093937 5.185500 -0.000000 29 C 6.0000 0 12.011 -1.154897 -19.955638 0.000000 30 C 6.0000 0 12.011 -17.496119 7.416576 -0.000000 31 C 6.0000 0 12.011 1.154897 -19.955638 0.000000 32 C 6.0000 0 12.011 16.532035 -9.744081 0.000000 33 C 6.0000 0 12.011 17.496119 -7.416576 -0.000000 34 C 6.0000 0 12.011 18.093937 -5.185500 -0.000000 35 C 6.0000 0 12.011 15.377146 -11.744411 0.000000 36 C 6.0000 0 12.011 18.422771 -2.687765 -0.000000 37 C 6.0000 0 12.011 13.843502 -13.743097 0.000000 38 C 6.0000 0 12.011 18.422771 2.687765 0.000000 39 C 6.0000 0 12.011 12.210240 -15.376359 0.000000 40 C 6.0000 0 12.011 18.093937 5.185500 0.000000 41 C 6.0000 0 12.011 10.211555 -16.910003 0.000000 42 C 6.0000 0 12.011 8.211225 -18.064895 0.000000 43 C 6.0000 0 12.011 17.496119 7.416576 0.000000 44 C 6.0000 0 12.011 5.883709 -19.028986 0.000000 45 C 6.0000 0 12.011 16.532035 9.744081 -0.000000 46 C 6.0000 0 12.011 3.652633 -19.626804 0.000000 47 C 6.0000 0 12.011 15.377146 11.744411 -0.000000 48 C 6.0000 0 12.011 -18.422770 0.000000 -0.000000 49 C 6.0000 0 12.011 18.422770 0.000000 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.333149838547 0.00000000 0.00000000 C 2 1 0 1.222283290034 172.49997368 0.00000000 C 1 2 3 1.222290760000 172.49997798 0.00000000 C 3 2 1 1.333149162880 172.49998821 0.00000000 C 4 1 2 1.333149838547 172.49997798 0.00000000 C 5 3 2 1.222284132059 172.50003772 0.00000000 C 6 4 1 1.222283290034 172.49997368 0.00000000 C 7 5 3 1.333149153936 172.50003834 0.00000000 C 8 6 4 1.333149162880 172.49998821 0.00000000 C 10 8 6 1.222284132059 172.50003772 0.00000000 C 9 7 5 1.222283292984 172.49998772 0.00000000 C 11 10 8 1.333149153936 172.50003834 0.00000000 C 12 9 7 1.333149844311 172.49997391 0.00000000 C 13 11 10 1.222283292984 172.49998772 0.00000000 C 14 12 9 1.222283284380 172.49997415 0.00000000 C 16 14 12 11.387631260250 146.92367401 0.00000000 C 17 16 14 1.333149844311 145.57639673 0.00000000 C 18 17 16 1.222283292984 172.49997391 0.00000000 C 17 16 14 1.222283284380 26.92357742 180.00000000 C 19 18 17 1.333149153936 172.49998772 0.00000000 C 20 17 16 1.333142175572 172.50005278 0.00000000 C 21 19 18 1.222284132059 172.50003834 0.00000000 C 22 20 17 1.222283290034 172.50004385 0.00000000 C 23 21 19 1.333149162880 172.50003772 0.00000000 C 24 22 20 1.333149848461 172.49997362 0.00000000 C 26 24 22 2.844607560000 172.49997804 0.00000000 C 25 23 21 1.222283290034 172.49998821 0.00000000 C 27 26 24 1.333149848461 172.49997804 0.00000000 C 28 25 23 1.333149838547 172.49997368 0.00000000 C 29 27 26 1.222283290034 172.49997362 0.00000000 C 30 28 25 1.222290760000 172.49997798 0.00000000 C 32 30 28 9.768047142175 146.41289951 0.00000000 C 33 32 30 1.333142175572 146.08710497 0.00000000 C 34 33 32 1.222283290034 172.50004385 0.00000000 C 33 32 30 1.222283284380 26.41294781 180.00000000 C 35 34 33 1.333149848461 172.49997362 0.00000000 C 36 33 32 1.333149844311 172.49997415 0.00000000 C 37 35 34 2.844607560000 172.49997804 0.00000000 C 38 36 33 1.222283292984 172.49997391 0.00000000 C 39 37 35 1.333149848461 172.49997804 0.00000000 C 40 38 36 1.333149153936 172.49998772 0.00000000 C 42 40 38 1.222284132059 172.50003834 0.00000000 C 41 39 37 1.222283290034 172.49997362 0.00000000 C 43 42 40 1.333149162880 172.50003772 0.00000000 C 44 41 39 1.333142175572 172.50004385 0.00000000 C 45 43 42 1.222283290034 172.49998821 0.00000000 C 46 44 41 1.222283284380 172.50005278 0.00000000 C 26 24 22 1.422303780000 172.49997441 0.00000000 C 37 35 34 1.422303780000 172.49997441 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.519288090335 0.00000000 0.00000000 C 2 1 0 2.309780676233 172.49997368 0.00000000 C 1 2 3 2.309794792422 172.49997798 0.00000000 C 3 2 1 2.519286813510 172.49998821 0.00000000 C 4 1 2 2.519288090335 172.49997798 0.00000000 C 5 3 2 2.309782267430 172.50003772 0.00000000 C 6 4 1 2.309780676233 172.49997368 0.00000000 C 7 5 3 2.519286796608 172.50003834 0.00000000 C 8 6 4 2.519286813510 172.49998821 0.00000000 C 10 8 6 2.309782267430 172.50003772 0.00000000 C 9 7 5 2.309780681807 172.49998772 0.00000000 C 11 10 8 2.519286796608 172.50003834 0.00000000 C 12 9 7 2.519288101227 172.49997391 0.00000000 C 13 11 10 2.309780681807 172.49998772 0.00000000 C 14 12 9 2.309780665548 172.49997415 0.00000000 C 16 14 12 21.519504395952 146.92367401 0.00000000 C 17 16 14 2.519288101227 145.57639673 0.00000000 C 18 17 16 2.309780681807 172.49997391 0.00000000 C 17 16 14 2.309780665548 26.92357742 180.00000000 C 19 18 17 2.519286796608 172.49998772 0.00000000 C 20 17 16 2.519273609412 172.50005278 0.00000000 C 21 19 18 2.309782267430 172.50003834 0.00000000 C 22 20 17 2.309780676233 172.50004385 0.00000000 C 23 21 19 2.519286813510 172.50003772 0.00000000 C 24 22 20 2.519288109070 172.49997362 0.00000000 C 26 24 22 5.375529246882 172.49997804 0.00000000 C 25 23 21 2.309780676233 172.49998821 0.00000000 C 27 26 24 2.519288109070 172.49997804 0.00000000 C 28 25 23 2.519288090335 172.49997368 0.00000000 C 29 27 26 2.309780676233 172.49997362 0.00000000 C 30 28 25 2.309794792422 172.49997798 0.00000000 C 32 30 28 18.458933961944 146.41289951 0.00000000 C 33 32 30 2.519273609412 146.08710497 0.00000000 C 34 33 32 2.309780676233 172.50004385 0.00000000 C 33 32 30 2.309780665548 26.41294781 180.00000000 C 35 34 33 2.519288109070 172.49997362 0.00000000 C 36 33 32 2.519288101227 172.49997415 0.00000000 C 37 35 34 5.375529246882 172.49997804 0.00000000 C 38 36 33 2.309780681807 172.49997391 0.00000000 C 39 37 35 2.519288109070 172.49997804 0.00000000 C 40 38 36 2.519286796608 172.49998772 0.00000000 C 42 40 38 2.309782267430 172.50003834 0.00000000 C 41 39 37 2.309780676233 172.49997362 0.00000000 C 43 42 40 2.519286813510 172.50003772 0.00000000 C 44 41 39 2.519273609412 172.50004385 0.00000000 C 45 43 42 2.309780676233 172.49998821 0.00000000 C 46 44 41 2.309780665548 172.50005278 0.00000000 C 26 24 22 2.687764623441 172.49997441 0.00000000 C 37 35 34 2.687764623441 172.49997441 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 1 groups of distinct atoms Group 1 Type C : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28C basis set group => 1 Atom 29C basis set group => 1 Atom 30C basis set group => 1 Atom 31C basis set group => 1 Atom 32C basis set group => 1 Atom 33C basis set group => 1 Atom 34C basis set group => 1 Atom 35C basis set group => 1 Atom 36C basis set group => 1 Atom 37C basis set group => 1 Atom 38C basis set group => 1 Atom 39C basis set group => 1 Atom 40C basis set group => 1 Atom 41C basis set group => 1 Atom 42C basis set group => 1 Atom 43C basis set group => 1 Atom 44C basis set group => 1 Atom 45C basis set group => 1 Atom 46C basis set group => 1 Atom 47C basis set group => 1 Atom 48C basis set group => 1 Atom 49C basis set group => 1 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 1 groups of distinct atoms Group 1 Type C : 8s3p3d contracted to 6s3p3d pattern {311111/111/111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28C basis set group => 1 Atom 29C basis set group => 1 Atom 30C basis set group => 1 Atom 31C basis set group => 1 Atom 32C basis set group => 1 Atom 33C basis set group => 1 Atom 34C basis set group => 1 Atom 35C basis set group => 1 Atom 36C basis set group => 1 Atom 37C basis set group => 1 Atom 38C basis set group => 1 Atom 39C basis set group => 1 Atom 40C basis set group => 1 Atom 41C basis set group => 1 Atom 42C basis set group => 1 Atom 43C basis set group => 1 Atom 44C basis set group => 1 Atom 45C basis set group => 1 Atom 46C basis set group => 1 Atom 47C basis set group => 1 Atom 48C basis set group => 1 Atom 49C basis set group => 1 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 26790 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 65382 la=0 lb=0: 7608 shell pairs la=1 lb=0: 10618 shell pairs la=1 lb=1: 3770 shell pairs la=2 lb=0: 2638 shell pairs la=2 lb=1: 1906 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 35.11 MB left = 7464.89 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2979.697960211608 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.362e-07 Time for diagonalization ... 0.169 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.142 sec Total time needed ... 0.324 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303160 Total number of batches ... 4756 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 4.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 80.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Functional kind .... Exchange Functional name .... Re-regularized SCAN exchange by Furness et al Functional family .... MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters .... 6 Parameter 0 _c1 = 6.670000e-01 : c1 parameter Parameter 1 _c2 = 8.000000e-01 : c2 parameter Parameter 2 _d = 1.240000e+00 : d parameter Parameter 3 _k1 = 6.500000e-02 : k1 parameter Parameter 4 _eta = 1.000000e-03 : eta parameter Parameter 5 _dp2 = 3.610000e-01 : dp2 parameter Functional kind .... Correlation Functional name .... Re-regularized SCAN correlation by Furness et al Functional family .... MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters .... 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter Gradients option PostSCFGGA .... off RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 1500 General Settings: Integral files IntName .... C50 Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 300 Basis Dimension Dim .... 950 Nuclear Repulsion ENuc .... 2979.6979602116 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-09 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 COSX micro iterations for RIJONX calc.... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 3.000e-16 Eh Primitive CutOff TCut .... 3.000e-16 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... All-Criteria Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-14 Eh Max Density Change TolMaxP .... 1.000e-14 RMS Density Change TolRMSP .... 1.000e-14 Orbital Gradient TolG .... 1.000e-09 Orbital Rotation angle TolX .... 1.000e-09 DIIS Error TolErr .... 1.000e-14 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.4 sec) Making the grid ... done ( 0.4 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 299.999950337 EX = -254.793700649 EC = -9.704068240 EX+EC = -264.497768889 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.6 sec) ------------------ **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.4 sec Maximum memory used throughout the entire GUESS-calculation: 48.2 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1902.6003800064790994 0.00e+00 6.63e-01 1.25e+00 1.04e-01 0.700 1.9 Warning: op=0 Small HOMO/LUMO gap ( 0.010) - skipping pre-diagonalization Will do a full diagonalization 2 -1902.9406724422087791 -3.40e-01 3.90e-02 7.97e-02 5.65e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1903.0775093597185332 -1.37e-01 2.84e-01 5.80e-01 3.72e-02 0.700 1.3 4 -1903.1641565390100368 -8.66e-02 6.30e-01 1.24e+00 1.69e-02 0.000 1.6 5 -1903.3402747894942877 -1.76e-01 7.56e-02 1.49e-01 2.27e-02 0.000 1.3 6 -1903.3473369917155651 -7.06e-03 5.35e-02 9.65e-02 1.01e-02 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -1903.3496118620087145 -2.27e-03 6.67e-03 1.44e-02 2.98e-03 1.8 *** Restarting incremental Fock matrix formation *** 8 -1903.3499892159361480 -3.77e-04 8.52e-03 1.47e-02 1.10e-03 1.1 9 -1903.3494544072873396 5.35e-04 3.58e-03 5.70e-03 3.13e-03 1.8 10 -1903.3501020660778522 -6.48e-04 3.86e-03 7.49e-03 2.10e-04 1.1 11 -1903.3500914574151466 1.06e-05 2.97e-03 5.50e-03 3.99e-04 1.5 12 -1903.3501058492074662 -1.44e-05 3.52e-04 7.17e-04 4.10e-05 1.2 13 -1903.3501058298379576 1.94e-08 8.15e-05 1.57e-04 6.40e-05 1.8 14 -1903.3501061907536496 -3.61e-07 1.53e-04 2.91e-04 1.81e-05 1.3 15 -1903.3501061827137164 8.04e-09 5.94e-05 1.09e-04 2.22e-05 1.3 16 -1903.3501062523764631 -6.97e-08 1.47e-04 2.58e-04 5.89e-06 1.8 17 -1903.3501062486548108 3.72e-09 8.09e-05 1.48e-04 8.00e-06 1.4 18 -1903.3501062573395757 -8.68e-09 8.94e-06 2.04e-05 1.62e-06 1.4 19 -1903.3501062573859599 -4.64e-11 9.13e-06 1.69e-05 1.31e-06 1.5 20 -1903.3501062576833647 -2.97e-10 3.38e-06 7.03e-06 6.05e-07 1.7 21 -1903.3501062576706317 1.27e-11 2.05e-06 4.63e-06 6.10e-07 2.1 22 -1903.3501062577324774 -6.18e-11 1.69e-06 3.98e-06 1.37e-07 1.6 23 -1903.3501062577261109 6.37e-12 1.51e-06 3.29e-06 2.04e-07 6.6 24 -1903.3501062577297489 -3.64e-12 9.44e-07 1.64e-06 3.60e-08 1.7 25 -1903.3501062577333869 -3.64e-12 7.50e-07 1.34e-06 4.64e-08 1.7 26 -1903.3501062577433913 -1.00e-11 4.75e-08 8.66e-08 2.79e-09 1.8 27 -1903.3501062577306584 1.27e-11 1.28e-08 3.00e-08 2.25e-09 1.8 *** Restarting incremental Fock matrix formation *** 28 -1903.3501062577342964 -3.64e-12 1.02e-09 1.91e-09 1.16e-09 1.9 29 -1903.3501062577543053 -2.00e-11 0.00e+00 0.00e+00 9.41e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 30 -1903.3501062577543053 0.00e+00 0.00e+00 0.00e+00 9.41e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 30 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.35010625775431 Eh -51792.78949 eV Components: Nuclear Repulsion : 2979.69796021160801 Eh 81081.70361 eV Electronic Energy : -4883.04806646936231 Eh -132874.49310 eV One Electron Energy: -8476.24274516764308 Eh -230650.29113 eV Two Electron Energy: 3593.19467869828031 Eh 97775.79803 eV Virial components: Potential Energy : -3797.47176981197254 Eh -103334.46028 eV Kinetic Energy : 1894.12166355421823 Eh 51541.67079 eV Virial Ratio : 2.00487214885987 DFT components: N(Alpha) : 150.000017486852 electrons N(Beta) : 150.000017486852 electrons N(Total) : 300.000034973704 electrons E(X) : -259.149250214291 Eh E(C) : -9.762626184759 Eh E(XC) : -268.911876399050 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.9794e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.4057e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.151645 -276.2403 1 2.0000 -10.151644 -276.2403 2 2.0000 -10.137095 -275.8444 3 2.0000 -10.137093 -275.8443 4 2.0000 -10.137092 -275.8443 5 2.0000 -10.137092 -275.8443 6 2.0000 -10.107258 -275.0325 7 2.0000 -10.107256 -275.0324 8 2.0000 -10.107255 -275.0324 9 2.0000 -10.107253 -275.0323 10 2.0000 -10.104872 -274.9675 11 2.0000 -10.104871 -274.9675 12 2.0000 -10.104870 -274.9675 13 2.0000 -10.104855 -274.9671 14 2.0000 -10.104717 -274.9633 15 2.0000 -10.104705 -274.9630 16 2.0000 -10.104669 -274.9620 17 2.0000 -10.104669 -274.9620 18 2.0000 -10.104576 -274.9595 19 2.0000 -10.104576 -274.9595 20 2.0000 -10.104460 -274.9563 21 2.0000 -10.104460 -274.9563 22 2.0000 -10.104336 -274.9530 23 2.0000 -10.104336 -274.9530 24 2.0000 -10.104203 -274.9494 25 2.0000 -10.104203 -274.9494 26 2.0000 -10.104074 -274.9458 27 2.0000 -10.104074 -274.9458 28 2.0000 -10.103630 -274.9338 29 2.0000 -10.103630 -274.9337 30 2.0000 -10.103629 -274.9337 31 2.0000 -10.103629 -274.9337 32 2.0000 -10.102829 -274.9120 33 2.0000 -10.102829 -274.9120 34 2.0000 -10.102800 -274.9112 35 2.0000 -10.102800 -274.9112 36 2.0000 -10.102687 -274.9081 37 2.0000 -10.102687 -274.9081 38 2.0000 -10.102577 -274.9051 39 2.0000 -10.102576 -274.9051 40 2.0000 -10.102463 -274.9020 41 2.0000 -10.102463 -274.9020 42 2.0000 -10.102352 -274.8990 43 2.0000 -10.102352 -274.8990 44 2.0000 -10.102260 -274.8965 45 2.0000 -10.102260 -274.8965 46 2.0000 -10.102178 -274.8942 47 2.0000 -10.102177 -274.8942 48 2.0000 -10.102107 -274.8923 49 2.0000 -10.102107 -274.8923 50 2.0000 -0.837365 -22.7859 51 2.0000 -0.837300 -22.7841 52 2.0000 -0.835139 -22.7253 53 2.0000 -0.834866 -22.7179 54 2.0000 -0.831309 -22.6211 55 2.0000 -0.830720 -22.6050 56 2.0000 -0.825914 -22.4743 57 2.0000 -0.824893 -22.4465 58 2.0000 -0.818993 -22.2859 59 2.0000 -0.817415 -22.2430 60 2.0000 -0.810619 -22.0581 61 2.0000 -0.808336 -21.9959 62 2.0000 -0.800897 -21.7935 63 2.0000 -0.797717 -21.7070 64 2.0000 -0.789990 -21.4967 65 2.0000 -0.785654 -21.3787 66 2.0000 -0.778117 -21.1736 67 2.0000 -0.772268 -21.0145 68 2.0000 -0.765636 -20.8340 69 2.0000 -0.757767 -20.6199 70 2.0000 -0.753163 -20.4946 71 2.0000 -0.742719 -20.2104 72 2.0000 -0.742004 -20.1909 73 2.0000 -0.734586 -19.9891 74 2.0000 -0.713079 -19.4039 75 2.0000 -0.709008 -19.2931 76 2.0000 -0.695281 -18.9196 77 2.0000 -0.687501 -18.7078 78 2.0000 -0.681323 -18.5397 79 2.0000 -0.669249 -18.2112 80 2.0000 -0.665722 -18.1152 81 2.0000 -0.650647 -17.7050 82 2.0000 -0.649555 -17.6753 83 2.0000 -0.633218 -17.2307 84 2.0000 -0.632161 -17.2020 85 2.0000 -0.617025 -16.7901 86 2.0000 -0.614206 -16.7134 87 2.0000 -0.601362 -16.3639 88 2.0000 -0.597216 -16.2511 89 2.0000 -0.586688 -15.9646 90 2.0000 -0.581681 -15.8284 91 2.0000 -0.573537 -15.6067 92 2.0000 -0.568147 -15.4601 93 2.0000 -0.562481 -15.3059 94 2.0000 -0.557246 -15.1634 95 2.0000 -0.554084 -15.0774 96 2.0000 -0.549811 -14.9611 97 2.0000 -0.548828 -14.9344 98 2.0000 -0.531905 -14.4739 99 2.0000 -0.531882 -14.4732 100 2.0000 -0.402879 -10.9629 101 2.0000 -0.402791 -10.9605 102 2.0000 -0.402698 -10.9580 103 2.0000 -0.402610 -10.9556 104 2.0000 -0.399369 -10.8674 105 2.0000 -0.399295 -10.8654 106 2.0000 -0.398637 -10.8475 107 2.0000 -0.398568 -10.8456 108 2.0000 -0.393527 -10.7084 109 2.0000 -0.393478 -10.7071 110 2.0000 -0.391865 -10.6632 111 2.0000 -0.391828 -10.6622 112 2.0000 -0.385373 -10.4865 113 2.0000 -0.385359 -10.4861 114 2.0000 -0.382382 -10.4051 115 2.0000 -0.382374 -10.4049 116 2.0000 -0.374971 -10.2035 117 2.0000 -0.374942 -10.2027 118 2.0000 -0.370222 -10.0742 119 2.0000 -0.370157 -10.0725 120 2.0000 -0.362382 -9.8609 121 2.0000 -0.362300 -9.8587 122 2.0000 -0.355355 -9.6697 123 2.0000 -0.355222 -9.6661 124 2.0000 -0.347666 -9.4605 125 2.0000 -0.347523 -9.4566 126 2.0000 -0.337795 -9.1919 127 2.0000 -0.337586 -9.1862 128 2.0000 -0.330903 -9.0043 129 2.0000 -0.330695 -8.9987 130 2.0000 -0.317569 -8.6415 131 2.0000 -0.317282 -8.6337 132 2.0000 -0.312166 -8.4945 133 2.0000 -0.311892 -8.4870 134 2.0000 -0.294714 -8.0196 135 2.0000 -0.294353 -8.0097 136 2.0000 -0.291558 -7.9337 137 2.0000 -0.291220 -7.9245 138 2.0000 -0.269318 -7.3285 139 2.0000 -0.269289 -7.3277 140 2.0000 -0.268927 -7.3179 141 2.0000 -0.268872 -7.3164 142 2.0000 -0.246236 -6.7004 143 2.0000 -0.245810 -6.6888 144 2.0000 -0.241428 -6.5696 145 2.0000 -0.240990 -6.5577 146 2.0000 -0.225310 -6.1310 147 2.0000 -0.224868 -6.1190 148 2.0000 -0.200513 -5.4562 149 2.0000 -0.200286 -5.4500 150 0.0000 -0.189203 -5.1485 151 0.0000 -0.189081 -5.1452 152 0.0000 -0.161758 -4.4017 153 0.0000 -0.161455 -4.3934 154 0.0000 -0.142343 -3.8734 155 0.0000 -0.142269 -3.8713 156 0.0000 -0.136601 -3.7171 157 0.0000 -0.136550 -3.7157 158 0.0000 -0.105600 -2.8735 159 0.0000 -0.105158 -2.8615 160 0.0000 -0.104863 -2.8535 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.020729 1 C : 0.016062 2 C : 0.007233 3 C : 0.020729 4 C : 0.029421 5 C : 0.016062 6 C : 0.014654 7 C : 0.007233 8 C : 0.005227 9 C : 0.029421 10 C : 0.014654 11 C : 0.034784 12 C : 0.005227 13 C : 0.065216 14 C : 0.034784 15 C : -0.006769 16 C : 0.065216 17 C : 0.034784 18 C : 0.005227 19 C : -0.006769 20 C : 0.014654 21 C : 0.024081 22 C : 0.029421 23 C : 0.116422 24 C : 0.007233 25 C : -0.304661 26 C : -0.304661 27 C : 0.016062 28 C : 0.116422 29 C : 0.020729 30 C : 0.024081 31 C : 0.020729 32 C : -0.006769 33 C : 0.024081 34 C : 0.116422 35 C : 0.065216 36 C : -0.304661 37 C : 0.034784 38 C : -0.304661 39 C : 0.005227 40 C : 0.116422 41 C : 0.014654 42 C : 0.029421 43 C : 0.024081 44 C : 0.007233 45 C : -0.006769 46 C : 0.016062 47 C : 0.065216 48 C : -0.044800 49 C : -0.044800 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.417221 s : 3.417221 pz : 0.985518 p : 2.520971 px : 0.551006 py : 0.984446 dz2 : 0.003239 d : 0.041080 dxz : 0.013963 dyz : 0.000104 dx2y2 : 0.009741 dxy : 0.014033 1 C s : 3.408674 s : 3.408674 pz : 0.985594 p : 2.534201 px : 0.573571 py : 0.975036 dz2 : 0.003239 d : 0.041063 dxz : 0.013411 dyz : 0.000647 dx2y2 : 0.010614 dxy : 0.013152 2 C s : 3.422150 s : 3.422150 pz : 0.985277 p : 2.529503 px : 0.604719 py : 0.939508 dz2 : 0.003239 d : 0.041114 dxz : 0.012665 dyz : 0.001420 dx2y2 : 0.011017 dxy : 0.012772 3 C s : 3.417221 s : 3.417221 pz : 0.985518 p : 2.520971 px : 0.551006 py : 0.984446 dz2 : 0.003239 d : 0.041080 dxz : 0.013963 dyz : 0.000104 dx2y2 : 0.009741 dxy : 0.014033 4 C s : 3.403451 s : 3.403451 pz : 0.985856 p : 2.526073 px : 0.638744 py : 0.901474 dz2 : 0.003239 d : 0.041055 dxz : 0.011155 dyz : 0.002899 dx2y2 : 0.012754 dxy : 0.011008 5 C s : 3.408674 s : 3.408674 pz : 0.985594 p : 2.534201 px : 0.573571 py : 0.975036 dz2 : 0.003239 d : 0.041063 dxz : 0.013411 dyz : 0.000647 dx2y2 : 0.010614 dxy : 0.013152 6 C s : 3.430740 s : 3.430740 pz : 0.985106 p : 2.513429 px : 0.655817 py : 0.872506 dz2 : 0.003238 d : 0.041176 dxz : 0.009867 dyz : 0.004251 dx2y2 : 0.013199 dxy : 0.010621 7 C s : 3.422150 s : 3.422150 pz : 0.985277 p : 2.529503 px : 0.604719 py : 0.939508 dz2 : 0.003239 d : 0.041114 dxz : 0.012665 dyz : 0.001420 dx2y2 : 0.011017 dxy : 0.012772 8 C s : 3.396820 s : 3.396820 pz : 0.985762 p : 2.556901 px : 0.724131 py : 0.847009 dz2 : 0.003239 d : 0.041052 dxz : 0.007793 dyz : 0.006258 dx2y2 : 0.014021 dxy : 0.009740 9 C s : 3.403451 s : 3.403451 pz : 0.985856 p : 2.526073 px : 0.638744 py : 0.901474 dz2 : 0.003239 d : 0.041055 dxz : 0.011155 dyz : 0.002899 dx2y2 : 0.012754 dxy : 0.011008 10 C s : 3.430740 s : 3.430740 pz : 0.985106 p : 2.513429 px : 0.655817 py : 0.872506 dz2 : 0.003238 d : 0.041176 dxz : 0.009867 dyz : 0.004251 dx2y2 : 0.013199 dxy : 0.010621 11 C s : 3.431054 s : 3.431054 pz : 0.984445 p : 2.492868 px : 0.772589 py : 0.735834 dz2 : 0.003238 d : 0.041294 dxz : 0.006315 dyz : 0.007865 dx2y2 : 0.014141 dxy : 0.009735 12 C s : 3.396820 s : 3.396820 pz : 0.985762 p : 2.556901 px : 0.724131 py : 0.847009 dz2 : 0.003239 d : 0.041052 dxz : 0.007793 dyz : 0.006258 dx2y2 : 0.014021 dxy : 0.009740 13 C s : 3.383879 s : 3.383879 pz : 0.986627 p : 2.509861 px : 0.835279 py : 0.687955 dz2 : 0.003238 d : 0.041043 dxz : 0.004225 dyz : 0.009823 dx2y2 : 0.013139 dxy : 0.010618 14 C s : 3.431054 s : 3.431054 pz : 0.984445 p : 2.492868 px : 0.772589 py : 0.735834 dz2 : 0.003238 d : 0.041294 dxz : 0.006315 dyz : 0.007865 dx2y2 : 0.014141 dxy : 0.009735 15 C s : 3.440937 s : 3.440937 pz : 0.984210 p : 2.524262 px : 0.857722 py : 0.682331 dz2 : 0.003236 d : 0.041569 dxz : 0.002956 dyz : 0.011364 dx2y2 : 0.012912 dxy : 0.011101 16 C s : 3.383879 s : 3.383879 pz : 0.986627 p : 2.509861 px : 0.835279 py : 0.687955 dz2 : 0.003238 d : 0.041043 dxz : 0.004225 dyz : 0.009823 dx2y2 : 0.013139 dxy : 0.010618 17 C s : 3.431054 s : 3.431054 pz : 0.984445 p : 2.492868 px : 0.772589 py : 0.735834 dz2 : 0.003238 d : 0.041294 dxz : 0.006315 dyz : 0.007865 dx2y2 : 0.014141 dxy : 0.009735 18 C s : 3.396820 s : 3.396820 pz : 0.985762 p : 2.556901 px : 0.724131 py : 0.847009 dz2 : 0.003239 d : 0.041052 dxz : 0.007793 dyz : 0.006258 dx2y2 : 0.014021 dxy : 0.009740 19 C s : 3.440937 s : 3.440937 pz : 0.984210 p : 2.524262 px : 0.857722 py : 0.682331 dz2 : 0.003236 d : 0.041569 dxz : 0.002956 dyz : 0.011364 dx2y2 : 0.012912 dxy : 0.011101 20 C s : 3.430740 s : 3.430740 pz : 0.985106 p : 2.513429 px : 0.655817 py : 0.872506 dz2 : 0.003238 d : 0.041176 dxz : 0.009867 dyz : 0.004251 dx2y2 : 0.013199 dxy : 0.010621 21 C s : 3.394706 s : 3.394706 pz : 0.985243 p : 2.540178 px : 0.902689 py : 0.652247 dz2 : 0.003240 d : 0.041034 dxz : 0.001408 dyz : 0.012638 dx2y2 : 0.010963 dxy : 0.012785 22 C s : 3.403451 s : 3.403451 pz : 0.985856 p : 2.526073 px : 0.638744 py : 0.901474 dz2 : 0.003239 d : 0.041055 dxz : 0.011155 dyz : 0.002899 dx2y2 : 0.012754 dxy : 0.011008 23 C s : 3.400057 s : 3.400057 pz : 0.985165 p : 2.441119 px : 0.966352 py : 0.489601 dz2 : 0.003263 d : 0.042402 dxz : 0.000672 dyz : 0.014023 dx2y2 : 0.010769 dxy : 0.013676 24 C s : 3.422150 s : 3.422150 pz : 0.985277 p : 2.529503 px : 0.604719 py : 0.939508 dz2 : 0.003239 d : 0.041114 dxz : 0.012665 dyz : 0.001420 dx2y2 : 0.011017 dxy : 0.012772 25 C s : 3.453756 s : 3.453756 pz : 0.995094 p : 2.818929 px : 1.007918 py : 0.815917 dz2 : 0.002944 d : 0.031976 dxz : 0.000112 dyz : 0.009989 dx2y2 : 0.008860 dxy : 0.010072 26 C s : 3.453756 s : 3.453756 pz : 0.995094 p : 2.818929 px : 1.007918 py : 0.815917 dz2 : 0.002944 d : 0.031976 dxz : 0.000112 dyz : 0.009989 dx2y2 : 0.008860 dxy : 0.010072 27 C s : 3.408674 s : 3.408674 pz : 0.985594 p : 2.534201 px : 0.573571 py : 0.975036 dz2 : 0.003239 d : 0.041063 dxz : 0.013411 dyz : 0.000647 dx2y2 : 0.010614 dxy : 0.013152 28 C s : 3.400057 s : 3.400057 pz : 0.985165 p : 2.441119 px : 0.966352 py : 0.489601 dz2 : 0.003263 d : 0.042402 dxz : 0.000672 dyz : 0.014023 dx2y2 : 0.010769 dxy : 0.013676 29 C s : 3.417221 s : 3.417221 pz : 0.985518 p : 2.520971 px : 0.551006 py : 0.984446 dz2 : 0.003239 d : 0.041080 dxz : 0.013963 dyz : 0.000104 dx2y2 : 0.009741 dxy : 0.014033 30 C s : 3.394706 s : 3.394706 pz : 0.985243 p : 2.540178 px : 0.902689 py : 0.652247 dz2 : 0.003240 d : 0.041034 dxz : 0.001408 dyz : 0.012638 dx2y2 : 0.010963 dxy : 0.012785 31 C s : 3.417221 s : 3.417221 pz : 0.985518 p : 2.520971 px : 0.551006 py : 0.984446 dz2 : 0.003239 d : 0.041080 dxz : 0.013963 dyz : 0.000104 dx2y2 : 0.009741 dxy : 0.014033 32 C s : 3.440937 s : 3.440937 pz : 0.984210 p : 2.524262 px : 0.857722 py : 0.682331 dz2 : 0.003236 d : 0.041569 dxz : 0.002956 dyz : 0.011364 dx2y2 : 0.012912 dxy : 0.011101 33 C s : 3.394706 s : 3.394706 pz : 0.985243 p : 2.540178 px : 0.902689 py : 0.652247 dz2 : 0.003240 d : 0.041034 dxz : 0.001408 dyz : 0.012638 dx2y2 : 0.010963 dxy : 0.012785 34 C s : 3.400057 s : 3.400057 pz : 0.985165 p : 2.441119 px : 0.966352 py : 0.489601 dz2 : 0.003263 d : 0.042402 dxz : 0.000672 dyz : 0.014023 dx2y2 : 0.010769 dxy : 0.013676 35 C s : 3.383879 s : 3.383879 pz : 0.986627 p : 2.509861 px : 0.835279 py : 0.687955 dz2 : 0.003238 d : 0.041043 dxz : 0.004225 dyz : 0.009823 dx2y2 : 0.013139 dxy : 0.010618 36 C s : 3.453756 s : 3.453756 pz : 0.995094 p : 2.818929 px : 1.007918 py : 0.815917 dz2 : 0.002944 d : 0.031976 dxz : 0.000112 dyz : 0.009989 dx2y2 : 0.008860 dxy : 0.010072 37 C s : 3.431054 s : 3.431054 pz : 0.984445 p : 2.492868 px : 0.772589 py : 0.735834 dz2 : 0.003238 d : 0.041294 dxz : 0.006315 dyz : 0.007865 dx2y2 : 0.014141 dxy : 0.009735 38 C s : 3.453756 s : 3.453756 pz : 0.995094 p : 2.818929 px : 1.007918 py : 0.815917 dz2 : 0.002944 d : 0.031976 dxz : 0.000112 dyz : 0.009989 dx2y2 : 0.008860 dxy : 0.010072 39 C s : 3.396820 s : 3.396820 pz : 0.985762 p : 2.556901 px : 0.724131 py : 0.847009 dz2 : 0.003239 d : 0.041052 dxz : 0.007793 dyz : 0.006258 dx2y2 : 0.014021 dxy : 0.009740 40 C s : 3.400057 s : 3.400057 pz : 0.985165 p : 2.441119 px : 0.966352 py : 0.489601 dz2 : 0.003263 d : 0.042402 dxz : 0.000672 dyz : 0.014023 dx2y2 : 0.010769 dxy : 0.013676 41 C s : 3.430740 s : 3.430740 pz : 0.985106 p : 2.513429 px : 0.655817 py : 0.872506 dz2 : 0.003238 d : 0.041176 dxz : 0.009867 dyz : 0.004251 dx2y2 : 0.013199 dxy : 0.010621 42 C s : 3.403451 s : 3.403451 pz : 0.985856 p : 2.526073 px : 0.638744 py : 0.901474 dz2 : 0.003239 d : 0.041055 dxz : 0.011155 dyz : 0.002899 dx2y2 : 0.012754 dxy : 0.011008 43 C s : 3.394706 s : 3.394706 pz : 0.985243 p : 2.540178 px : 0.902689 py : 0.652247 dz2 : 0.003240 d : 0.041034 dxz : 0.001408 dyz : 0.012638 dx2y2 : 0.010963 dxy : 0.012785 44 C s : 3.422150 s : 3.422150 pz : 0.985277 p : 2.529503 px : 0.604719 py : 0.939508 dz2 : 0.003239 d : 0.041114 dxz : 0.012665 dyz : 0.001420 dx2y2 : 0.011017 dxy : 0.012772 45 C s : 3.440937 s : 3.440937 pz : 0.984210 p : 2.524262 px : 0.857722 py : 0.682331 dz2 : 0.003236 d : 0.041569 dxz : 0.002956 dyz : 0.011364 dx2y2 : 0.012912 dxy : 0.011101 46 C s : 3.408674 s : 3.408674 pz : 0.985594 p : 2.534201 px : 0.573571 py : 0.975036 dz2 : 0.003239 d : 0.041063 dxz : 0.013411 dyz : 0.000647 dx2y2 : 0.010614 dxy : 0.013152 47 C s : 3.383879 s : 3.383879 pz : 0.986627 p : 2.509861 px : 0.835279 py : 0.687955 dz2 : 0.003238 d : 0.041043 dxz : 0.004225 dyz : 0.009823 dx2y2 : 0.013139 dxy : 0.010618 48 C s : 3.439591 s : 3.439591 pz : 0.991541 p : 2.576175 px : 0.984152 py : 0.600483 dz2 : 0.002733 d : 0.029034 dxz : 0.000001 dyz : 0.009022 dx2y2 : 0.008195 dxy : 0.009083 49 C s : 3.439591 s : 3.439591 pz : 0.991541 p : 2.576175 px : 0.984152 py : 0.600483 dz2 : 0.002733 d : 0.029034 dxz : 0.000001 dyz : 0.009022 dx2y2 : 0.008195 dxy : 0.009083 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.001129 1 C : 0.001049 2 C : 0.001260 3 C : 0.001129 4 C : 0.000988 5 C : 0.001049 6 C : 0.001504 7 C : 0.001260 8 C : 0.000950 9 C : 0.000988 10 C : 0.001504 11 C : 0.001985 12 C : 0.000950 13 C : 0.000889 14 C : 0.001985 15 C : 0.002615 16 C : 0.000889 17 C : 0.001985 18 C : 0.000950 19 C : 0.002615 20 C : 0.001504 21 C : 0.001425 22 C : 0.000988 23 C : -0.008867 24 C : 0.001260 25 C : -0.004138 26 C : -0.004138 27 C : 0.001049 28 C : -0.008867 29 C : 0.001129 30 C : 0.001425 31 C : 0.001129 32 C : 0.002615 33 C : 0.001425 34 C : -0.008867 35 C : 0.000889 36 C : -0.004138 37 C : 0.001985 38 C : -0.004138 39 C : 0.000950 40 C : -0.008867 41 C : 0.001504 42 C : 0.000988 43 C : 0.001425 44 C : 0.001260 45 C : 0.002615 46 C : 0.001049 47 C : 0.000889 48 C : -0.001579 49 C : -0.001579 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.871517 s : 2.871517 pz : 0.973585 p : 3.050892 px : 1.104244 py : 0.973063 dz2 : 0.006068 d : 0.076463 dxz : 0.025825 dyz : 0.000168 dx2y2 : 0.018203 dxy : 0.026198 1 C s : 2.871520 s : 2.871520 pz : 0.973652 p : 3.051006 px : 1.098633 py : 0.978721 dz2 : 0.006069 d : 0.076424 dxz : 0.024813 dyz : 0.001159 dx2y2 : 0.019478 dxy : 0.024906 2 C s : 2.871506 s : 2.871506 pz : 0.973478 p : 3.050698 px : 1.092280 py : 0.984940 dz2 : 0.006068 d : 0.076536 dxz : 0.023414 dyz : 0.002617 dx2y2 : 0.020938 dxy : 0.023499 3 C s : 2.871517 s : 2.871517 pz : 0.973585 p : 3.050892 px : 1.104244 py : 0.973063 dz2 : 0.006068 d : 0.076463 dxz : 0.025825 dyz : 0.000168 dx2y2 : 0.018203 dxy : 0.026198 4 C s : 2.871523 s : 2.871523 pz : 0.973705 p : 3.051091 px : 1.076978 py : 1.000408 dz2 : 0.006069 d : 0.076398 dxz : 0.020639 dyz : 0.005318 dx2y2 : 0.023460 dxy : 0.020913 5 C s : 2.871520 s : 2.871520 pz : 0.973652 p : 3.051006 px : 1.098633 py : 0.978721 dz2 : 0.006069 d : 0.076424 dxz : 0.024813 dyz : 0.001159 dx2y2 : 0.019478 dxy : 0.024906 6 C s : 2.871488 s : 2.871488 pz : 0.973296 p : 3.050345 px : 1.065845 py : 1.011204 dz2 : 0.006068 d : 0.076663 dxz : 0.018227 dyz : 0.007870 dx2y2 : 0.025005 dxy : 0.019493 7 C s : 2.871506 s : 2.871506 pz : 0.973478 p : 3.050698 px : 1.092280 py : 0.984940 dz2 : 0.006068 d : 0.076536 dxz : 0.023414 dyz : 0.002617 dx2y2 : 0.020938 dxy : 0.023499 8 C s : 2.871528 s : 2.871528 pz : 0.973730 p : 3.051148 px : 1.045075 py : 1.032343 dz2 : 0.006071 d : 0.076374 dxz : 0.014415 dyz : 0.011526 dx2y2 : 0.026154 dxy : 0.018208 9 C s : 2.871523 s : 2.871523 pz : 0.973705 p : 3.051091 px : 1.076978 py : 1.000408 dz2 : 0.006069 d : 0.076398 dxz : 0.020639 dyz : 0.005318 dx2y2 : 0.023460 dxy : 0.020913 10 C s : 2.871488 s : 2.871488 pz : 0.973296 p : 3.050345 px : 1.065845 py : 1.011204 dz2 : 0.006068 d : 0.076663 dxz : 0.018227 dyz : 0.007870 dx2y2 : 0.025005 dxy : 0.019493 11 C s : 2.871437 s : 2.871437 pz : 0.972956 p : 3.049658 px : 1.031905 py : 1.044798 dz2 : 0.006067 d : 0.076920 dxz : 0.011653 dyz : 0.014574 dx2y2 : 0.026426 dxy : 0.018200 12 C s : 2.871528 s : 2.871528 pz : 0.973730 p : 3.051148 px : 1.045075 py : 1.032343 dz2 : 0.006071 d : 0.076374 dxz : 0.014415 dyz : 0.011526 dx2y2 : 0.026154 dxy : 0.018208 13 C s : 2.871559 s : 2.871559 pz : 0.973749 p : 3.051238 px : 1.011575 py : 1.065914 dz2 : 0.006072 d : 0.076314 dxz : 0.007802 dyz : 0.018106 dx2y2 : 0.024844 dxy : 0.019490 14 C s : 2.871437 s : 2.871437 pz : 0.972956 p : 3.049658 px : 1.031905 py : 1.044798 dz2 : 0.006067 d : 0.076920 dxz : 0.011653 dyz : 0.014574 dx2y2 : 0.026426 dxy : 0.018200 15 C s : 2.871280 s : 2.871280 pz : 0.972480 p : 3.048598 px : 0.999294 py : 1.076823 dz2 : 0.006067 d : 0.077507 dxz : 0.005442 dyz : 0.021077 dx2y2 : 0.023831 dxy : 0.021091 16 C s : 2.871559 s : 2.871559 pz : 0.973749 p : 3.051238 px : 1.011575 py : 1.065914 dz2 : 0.006072 d : 0.076314 dxz : 0.007802 dyz : 0.018106 dx2y2 : 0.024844 dxy : 0.019490 17 C s : 2.871437 s : 2.871437 pz : 0.972956 p : 3.049658 px : 1.031905 py : 1.044798 dz2 : 0.006067 d : 0.076920 dxz : 0.011653 dyz : 0.014574 dx2y2 : 0.026426 dxy : 0.018200 18 C s : 2.871528 s : 2.871528 pz : 0.973730 p : 3.051148 px : 1.045075 py : 1.032343 dz2 : 0.006071 d : 0.076374 dxz : 0.014415 dyz : 0.011526 dx2y2 : 0.026154 dxy : 0.018208 19 C s : 2.871280 s : 2.871280 pz : 0.972480 p : 3.048598 px : 0.999294 py : 1.076823 dz2 : 0.006067 d : 0.077507 dxz : 0.005442 dyz : 0.021077 dx2y2 : 0.023831 dxy : 0.021091 20 C s : 2.871488 s : 2.871488 pz : 0.973296 p : 3.050345 px : 1.065845 py : 1.011204 dz2 : 0.006068 d : 0.076663 dxz : 0.018227 dyz : 0.007870 dx2y2 : 0.025005 dxy : 0.019493 21 C s : 2.871894 s : 2.871894 pz : 0.973403 p : 3.050432 px : 0.984655 py : 1.092374 dz2 : 0.006088 d : 0.076250 dxz : 0.002580 dyz : 0.023266 dx2y2 : 0.020882 dxy : 0.023433 22 C s : 2.871523 s : 2.871523 pz : 0.973705 p : 3.051091 px : 1.076978 py : 1.000408 dz2 : 0.006069 d : 0.076398 dxz : 0.020639 dyz : 0.005318 dx2y2 : 0.023460 dxy : 0.020913 23 C s : 2.872770 s : 2.872770 pz : 0.974230 p : 3.056115 px : 0.978688 py : 1.103197 dz2 : 0.006229 d : 0.079983 dxz : 0.001222 dyz : 0.026219 dx2y2 : 0.020017 dxy : 0.026297 24 C s : 2.871506 s : 2.871506 pz : 0.973478 p : 3.050698 px : 1.092280 py : 0.984940 dz2 : 0.006068 d : 0.076536 dxz : 0.023414 dyz : 0.002617 dx2y2 : 0.020938 dxy : 0.023499 25 C s : 2.915872 s : 2.915872 pz : 0.984739 p : 3.033052 px : 0.988580 py : 1.059733 dz2 : 0.004899 d : 0.055214 dxz : 0.000169 dyz : 0.017539 dx2y2 : 0.014719 dxy : 0.017888 26 C s : 2.915872 s : 2.915872 pz : 0.984739 p : 3.033052 px : 0.988580 py : 1.059733 dz2 : 0.004899 d : 0.055214 dxz : 0.000169 dyz : 0.017539 dx2y2 : 0.014719 dxy : 0.017888 27 C s : 2.871520 s : 2.871520 pz : 0.973652 p : 3.051006 px : 1.098633 py : 0.978721 dz2 : 0.006069 d : 0.076424 dxz : 0.024813 dyz : 0.001159 dx2y2 : 0.019478 dxy : 0.024906 28 C s : 2.872770 s : 2.872770 pz : 0.974230 p : 3.056115 px : 0.978688 py : 1.103197 dz2 : 0.006229 d : 0.079983 dxz : 0.001222 dyz : 0.026219 dx2y2 : 0.020017 dxy : 0.026297 29 C s : 2.871517 s : 2.871517 pz : 0.973585 p : 3.050892 px : 1.104244 py : 0.973063 dz2 : 0.006068 d : 0.076463 dxz : 0.025825 dyz : 0.000168 dx2y2 : 0.018203 dxy : 0.026198 30 C s : 2.871894 s : 2.871894 pz : 0.973403 p : 3.050432 px : 0.984655 py : 1.092374 dz2 : 0.006088 d : 0.076250 dxz : 0.002580 dyz : 0.023266 dx2y2 : 0.020882 dxy : 0.023433 31 C s : 2.871517 s : 2.871517 pz : 0.973585 p : 3.050892 px : 1.104244 py : 0.973063 dz2 : 0.006068 d : 0.076463 dxz : 0.025825 dyz : 0.000168 dx2y2 : 0.018203 dxy : 0.026198 32 C s : 2.871280 s : 2.871280 pz : 0.972480 p : 3.048598 px : 0.999294 py : 1.076823 dz2 : 0.006067 d : 0.077507 dxz : 0.005442 dyz : 0.021077 dx2y2 : 0.023831 dxy : 0.021091 33 C s : 2.871894 s : 2.871894 pz : 0.973403 p : 3.050432 px : 0.984655 py : 1.092374 dz2 : 0.006088 d : 0.076250 dxz : 0.002580 dyz : 0.023266 dx2y2 : 0.020882 dxy : 0.023433 34 C s : 2.872770 s : 2.872770 pz : 0.974230 p : 3.056115 px : 0.978688 py : 1.103197 dz2 : 0.006229 d : 0.079983 dxz : 0.001222 dyz : 0.026219 dx2y2 : 0.020017 dxy : 0.026297 35 C s : 2.871559 s : 2.871559 pz : 0.973749 p : 3.051238 px : 1.011575 py : 1.065914 dz2 : 0.006072 d : 0.076314 dxz : 0.007802 dyz : 0.018106 dx2y2 : 0.024844 dxy : 0.019490 36 C s : 2.915872 s : 2.915872 pz : 0.984739 p : 3.033052 px : 0.988580 py : 1.059733 dz2 : 0.004899 d : 0.055214 dxz : 0.000169 dyz : 0.017539 dx2y2 : 0.014719 dxy : 0.017888 37 C s : 2.871437 s : 2.871437 pz : 0.972956 p : 3.049658 px : 1.031905 py : 1.044798 dz2 : 0.006067 d : 0.076920 dxz : 0.011653 dyz : 0.014574 dx2y2 : 0.026426 dxy : 0.018200 38 C s : 2.915872 s : 2.915872 pz : 0.984739 p : 3.033052 px : 0.988580 py : 1.059733 dz2 : 0.004899 d : 0.055214 dxz : 0.000169 dyz : 0.017539 dx2y2 : 0.014719 dxy : 0.017888 39 C s : 2.871528 s : 2.871528 pz : 0.973730 p : 3.051148 px : 1.045075 py : 1.032343 dz2 : 0.006071 d : 0.076374 dxz : 0.014415 dyz : 0.011526 dx2y2 : 0.026154 dxy : 0.018208 40 C s : 2.872770 s : 2.872770 pz : 0.974230 p : 3.056115 px : 0.978688 py : 1.103197 dz2 : 0.006229 d : 0.079983 dxz : 0.001222 dyz : 0.026219 dx2y2 : 0.020017 dxy : 0.026297 41 C s : 2.871488 s : 2.871488 pz : 0.973296 p : 3.050345 px : 1.065845 py : 1.011204 dz2 : 0.006068 d : 0.076663 dxz : 0.018227 dyz : 0.007870 dx2y2 : 0.025005 dxy : 0.019493 42 C s : 2.871523 s : 2.871523 pz : 0.973705 p : 3.051091 px : 1.076978 py : 1.000408 dz2 : 0.006069 d : 0.076398 dxz : 0.020639 dyz : 0.005318 dx2y2 : 0.023460 dxy : 0.020913 43 C s : 2.871894 s : 2.871894 pz : 0.973403 p : 3.050432 px : 0.984655 py : 1.092374 dz2 : 0.006088 d : 0.076250 dxz : 0.002580 dyz : 0.023266 dx2y2 : 0.020882 dxy : 0.023433 44 C s : 2.871506 s : 2.871506 pz : 0.973478 p : 3.050698 px : 1.092280 py : 0.984940 dz2 : 0.006068 d : 0.076536 dxz : 0.023414 dyz : 0.002617 dx2y2 : 0.020938 dxy : 0.023499 45 C s : 2.871280 s : 2.871280 pz : 0.972480 p : 3.048598 px : 0.999294 py : 1.076823 dz2 : 0.006067 d : 0.077507 dxz : 0.005442 dyz : 0.021077 dx2y2 : 0.023831 dxy : 0.021091 46 C s : 2.871520 s : 2.871520 pz : 0.973652 p : 3.051006 px : 1.098633 py : 0.978721 dz2 : 0.006069 d : 0.076424 dxz : 0.024813 dyz : 0.001159 dx2y2 : 0.019478 dxy : 0.024906 47 C s : 2.871559 s : 2.871559 pz : 0.973749 p : 3.051238 px : 1.011575 py : 1.065914 dz2 : 0.006072 d : 0.076314 dxz : 0.007802 dyz : 0.018106 dx2y2 : 0.024844 dxy : 0.019490 48 C s : 2.938360 s : 2.938360 pz : 0.987118 p : 3.014307 px : 0.984837 py : 1.042352 dz2 : 0.004383 d : 0.048911 dxz : 0.000001 dyz : 0.015600 dx2y2 : 0.013142 dxy : 0.015786 49 C s : 2.938360 s : 2.938360 pz : 0.987118 p : 3.014307 px : 0.984837 py : 1.042352 dz2 : 0.004383 d : 0.048911 dxz : 0.000001 dyz : 0.015600 dx2y2 : 0.013142 dxy : 0.015786 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 5.9793 6.0000 0.0207 3.4035 3.4035 0.0000 1 C 5.9839 6.0000 0.0161 3.3903 3.3903 0.0000 2 C 5.9928 6.0000 0.0072 3.4719 3.4719 -0.0000 3 C 5.9793 6.0000 0.0207 3.4035 3.4035 -0.0000 4 C 5.9706 6.0000 0.0294 3.3129 3.3129 -0.0000 5 C 5.9839 6.0000 0.0161 3.3903 3.3903 -0.0000 6 C 5.9853 6.0000 0.0147 3.4942 3.4942 0.0000 7 C 5.9928 6.0000 0.0072 3.4719 3.4719 0.0000 8 C 5.9948 6.0000 0.0052 3.3128 3.3128 0.0000 9 C 5.9706 6.0000 0.0294 3.3129 3.3129 -0.0000 10 C 5.9853 6.0000 0.0147 3.4942 3.4942 0.0000 11 C 5.9652 6.0000 0.0348 3.5235 3.5235 0.0000 12 C 5.9948 6.0000 0.0052 3.3128 3.3128 0.0000 13 C 5.9348 6.0000 0.0652 3.1623 3.1623 0.0000 14 C 5.9652 6.0000 0.0348 3.5235 3.5235 -0.0000 15 C 6.0068 6.0000 -0.0068 3.6256 3.6256 0.0000 16 C 5.9348 6.0000 0.0652 3.1623 3.1623 -0.0000 17 C 5.9652 6.0000 0.0348 3.5235 3.5235 -0.0000 18 C 5.9948 6.0000 0.0052 3.3128 3.3128 0.0000 19 C 6.0068 6.0000 -0.0068 3.6256 3.6256 -0.0000 20 C 5.9853 6.0000 0.0147 3.4942 3.4942 0.0000 21 C 5.9759 6.0000 0.0241 3.0365 3.0365 -0.0000 22 C 5.9706 6.0000 0.0294 3.3129 3.3129 -0.0000 23 C 5.8836 6.0000 0.1164 3.6461 3.6461 0.0000 24 C 5.9928 6.0000 0.0072 3.4719 3.4719 -0.0000 25 C 6.3047 6.0000 -0.3047 3.3286 3.3286 0.0000 26 C 6.3047 6.0000 -0.3047 3.3286 3.3286 0.0000 27 C 5.9839 6.0000 0.0161 3.3903 3.3903 0.0000 28 C 5.8836 6.0000 0.1164 3.6461 3.6461 0.0000 29 C 5.9793 6.0000 0.0207 3.4035 3.4035 0.0000 30 C 5.9759 6.0000 0.0241 3.0365 3.0365 0.0000 31 C 5.9793 6.0000 0.0207 3.4035 3.4035 -0.0000 32 C 6.0068 6.0000 -0.0068 3.6256 3.6256 0.0000 33 C 5.9759 6.0000 0.0241 3.0365 3.0365 0.0000 34 C 5.8836 6.0000 0.1164 3.6461 3.6461 -0.0000 35 C 5.9348 6.0000 0.0652 3.1623 3.1623 -0.0000 36 C 6.3047 6.0000 -0.3047 3.3286 3.3286 0.0000 37 C 5.9652 6.0000 0.0348 3.5235 3.5235 -0.0000 38 C 6.3047 6.0000 -0.3047 3.3286 3.3286 -0.0000 39 C 5.9948 6.0000 0.0052 3.3128 3.3128 0.0000 40 C 5.8836 6.0000 0.1164 3.6461 3.6461 0.0000 41 C 5.9853 6.0000 0.0147 3.4942 3.4942 0.0000 42 C 5.9706 6.0000 0.0294 3.3129 3.3129 -0.0000 43 C 5.9759 6.0000 0.0241 3.0365 3.0365 0.0000 44 C 5.9928 6.0000 0.0072 3.4719 3.4719 -0.0000 45 C 6.0068 6.0000 -0.0068 3.6256 3.6256 0.0000 46 C 5.9839 6.0000 0.0161 3.3903 3.3903 0.0000 47 C 5.9348 6.0000 0.0652 3.1623 3.1623 -0.0000 48 C 6.0448 6.0000 -0.0448 4.0829 4.0829 -0.0000 49 C 6.0448 6.0000 -0.0448 4.0829 4.0829 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8351 B( 0-C , 2-C ) : -0.3265 B( 0-C , 3-C ) : 1.8384 B( 0-C , 5-C ) : -0.3494 B( 0-C , 7-C ) : 0.1980 B( 1-C , 2-C ) : 1.8411 B( 1-C , 3-C ) : -0.3494 B( 1-C , 4-C ) : -0.3623 B( 1-C , 6-C ) : 0.1957 B( 2-C , 3-C ) : 0.1980 B( 2-C , 4-C ) : 1.8412 B( 2-C , 6-C ) : -0.3098 B( 3-C , 5-C ) : 1.8351 B( 3-C , 7-C ) : -0.3265 B( 4-C , 6-C ) : 1.8136 B( 4-C , 8-C ) : -0.3917 B( 4-C , 11-C ) : 0.1878 B( 5-C , 7-C ) : 1.8411 B( 5-C , 9-C ) : -0.3623 B( 5-C , 10-C ) : 0.1957 B( 6-C , 8-C ) : 1.8521 B( 6-C , 11-C ) : -0.2601 B( 7-C , 9-C ) : 1.8412 B( 7-C , 10-C ) : -0.3098 B( 8-C , 11-C ) : 1.8272 B( 8-C , 13-C ) : -0.4360 B( 8-C , 15-C ) : 0.1927 B( 9-C , 10-C ) : 1.8136 B( 9-C , 12-C ) : -0.3917 B( 9-C , 14-C ) : 0.1878 B( 10-C , 12-C ) : 1.8521 B( 10-C , 14-C ) : -0.2601 B( 11-C , 13-C ) : 1.8407 B( 11-C , 15-C ) : -0.2913 B( 12-C , 14-C ) : 1.8272 B( 12-C , 45-C ) : 0.1927 B( 12-C , 47-C ) : -0.4360 B( 13-C , 15-C ) : 1.7568 B( 13-C , 28-C ) : 0.1588 B( 13-C , 30-C ) : -0.4113 B( 14-C , 45-C ) : -0.2913 B( 14-C , 47-C ) : 1.8407 B( 15-C , 28-C ) : -0.1702 B( 15-C , 30-C ) : 1.9195 B( 16-C , 17-C ) : 1.8407 B( 16-C , 18-C ) : -0.4360 B( 16-C , 19-C ) : 1.7568 B( 16-C , 21-C ) : -0.4113 B( 16-C , 23-C ) : 0.1588 B( 17-C , 18-C ) : 1.8272 B( 17-C , 19-C ) : -0.2913 B( 17-C , 20-C ) : -0.2601 B( 17-C , 22-C ) : 0.1878 B( 18-C , 19-C ) : 0.1927 B( 18-C , 20-C ) : 1.8521 B( 18-C , 22-C ) : -0.3917 B( 19-C , 21-C ) : 1.9195 B( 19-C , 23-C ) : -0.1702 B( 20-C , 22-C ) : 1.8136 B( 20-C , 24-C ) : -0.3098 B( 20-C , 27-C ) : 0.1957 B( 21-C , 23-C ) : 1.6076 B( 21-C , 25-C ) : -0.4917 B( 21-C , 48-C ) : 0.1146 B( 22-C , 24-C ) : 1.8412 B( 22-C , 27-C ) : -0.3623 B( 23-C , 25-C ) : 1.7734 B( 24-C , 27-C ) : 1.8411 B( 24-C , 29-C ) : -0.3265 B( 24-C , 31-C ) : 0.1980 B( 25-C , 26-C ) : -0.2200 B( 25-C , 48-C ) : 1.7776 B( 26-C , 28-C ) : 1.7734 B( 26-C , 30-C ) : -0.4917 B( 26-C , 48-C ) : 1.7776 B( 27-C , 29-C ) : 1.8351 B( 27-C , 31-C ) : -0.3494 B( 28-C , 30-C ) : 1.6076 B( 29-C , 31-C ) : 1.8384 B( 29-C , 44-C ) : 0.1980 B( 29-C , 46-C ) : -0.3494 B( 30-C , 48-C ) : 0.1146 B( 31-C , 44-C ) : -0.3265 B( 31-C , 46-C ) : 1.8351 B( 32-C , 33-C ) : 1.9195 B( 32-C , 34-C ) : -0.1702 B( 32-C , 35-C ) : 1.7568 B( 32-C , 37-C ) : -0.2913 B( 32-C , 39-C ) : 0.1927 B( 33-C , 34-C ) : 1.6076 B( 33-C , 35-C ) : -0.4113 B( 33-C , 36-C ) : -0.4917 B( 33-C , 49-C ) : 0.1146 B( 34-C , 35-C ) : 0.1588 B( 34-C , 36-C ) : 1.7734 B( 35-C , 37-C ) : 1.8407 B( 35-C , 39-C ) : -0.4360 B( 36-C , 38-C ) : -0.2200 B( 36-C , 49-C ) : 1.7776 B( 37-C , 39-C ) : 1.8272 B( 37-C , 41-C ) : -0.2601 B( 37-C , 42-C ) : 0.1878 B( 38-C , 40-C ) : 1.7734 B( 38-C , 43-C ) : -0.4917 B( 38-C , 49-C ) : 1.7776 B( 39-C , 41-C ) : 1.8521 B( 39-C , 42-C ) : -0.3917 B( 40-C , 43-C ) : 1.6076 B( 40-C , 45-C ) : -0.1702 B( 40-C , 47-C ) : 0.1588 B( 41-C , 42-C ) : 1.8136 B( 41-C , 44-C ) : -0.3098 B( 41-C , 46-C ) : 0.1957 B( 42-C , 44-C ) : 1.8412 B( 42-C , 46-C ) : -0.3623 B( 43-C , 45-C ) : 1.9195 B( 43-C , 47-C ) : -0.4113 B( 43-C , 49-C ) : 0.1146 B( 44-C , 46-C ) : 1.8411 B( 45-C , 47-C ) : 1.7568 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 2 sec Total time .... 62.685 sec Sum of individual times .... 61.621 sec ( 98.3%) SCF preparation .... 9.522 sec ( 15.2%) Fock matrix formation .... 16.204 sec ( 25.8%) Startup .... 0.694 sec ( 4.3% of F) Split-RI-J .... 5.440 sec ( 33.6% of F) XC integration .... 5.285 sec ( 32.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.410 sec ( 7.8% of XC) Density eval. .... 0.825 sec ( 15.6% of XC) XC-Functional eval. .... 0.376 sec ( 7.1% of XC) XC-Potential eval. .... 0.717 sec ( 13.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 3.484 sec ( 5.6%) Total Energy calculation .... 1.930 sec ( 3.1%) Population analysis .... 0.556 sec ( 0.9%) Orbital Transformation .... 1.122 sec ( 1.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 5.147 sec ( 8.2%) SOSCF solution .... 23.657 sec ( 37.7%) Finished LeanSCF after 62.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 59.1 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 55.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The R2SCAN3C composite method is recognized Using three-body term ABC Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.018837799 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002601039 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.366343018253 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.7 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001504 0.000024894 0.000000000 2 C : -0.000005055 0.000024444 0.000000000 3 C : -0.000007962 0.000023616 0.000000000 4 C : 0.000001504 0.000024894 0.000000000 5 C : -0.000011305 0.000022305 0.000000000 6 C : 0.000005055 0.000024444 0.000000000 7 C : -0.000013845 0.000020741 0.000000000 8 C : 0.000007962 0.000023616 0.000000000 9 C : -0.000016655 0.000018678 0.000000000 10 C : 0.000011305 0.000022305 0.000000000 11 C : 0.000013845 0.000020741 0.000000000 12 C : -0.000018762 0.000016362 0.000000000 13 C : 0.000016655 0.000018678 0.000000000 14 C : -0.000021151 0.000012647 0.000000000 15 C : 0.000018762 0.000016362 0.000000000 16 C : -0.000022944 0.000007335 0.000000000 17 C : -0.000021151 -0.000012647 0.000000000 18 C : -0.000018762 -0.000016362 0.000000000 19 C : -0.000016655 -0.000018678 0.000000000 20 C : -0.000022944 -0.000007335 0.000000000 21 C : -0.000013845 -0.000020741 0.000000000 22 C : -0.000023426 -0.000002772 0.000000000 23 C : -0.000011305 -0.000022305 0.000000000 24 C : -0.000021580 -0.000001074 0.000000000 25 C : -0.000007962 -0.000023616 0.000000000 26 C : -0.000018667 -0.000001104 0.000000000 27 C : -0.000018667 0.000001104 0.000000000 28 C : -0.000005055 -0.000024444 0.000000000 29 C : -0.000021580 0.000001074 0.000000000 30 C : -0.000001504 -0.000024894 0.000000000 31 C : -0.000023426 0.000002772 0.000000000 32 C : 0.000001504 -0.000024894 0.000000000 33 C : 0.000022944 -0.000007335 0.000000000 34 C : 0.000023426 -0.000002772 0.000000000 35 C : 0.000021580 -0.000001074 0.000000000 36 C : 0.000021151 -0.000012647 0.000000000 37 C : 0.000018667 -0.000001104 0.000000000 38 C : 0.000018762 -0.000016362 0.000000000 39 C : 0.000018667 0.000001104 0.000000000 40 C : 0.000016655 -0.000018678 0.000000000 41 C : 0.000021580 0.000001074 0.000000000 42 C : 0.000013845 -0.000020741 0.000000000 43 C : 0.000011305 -0.000022305 0.000000000 44 C : 0.000023426 0.000002772 0.000000000 45 C : 0.000007962 -0.000023616 0.000000000 46 C : 0.000022944 0.000007335 0.000000000 47 C : 0.000005055 -0.000024444 0.000000000 48 C : 0.000021151 0.000012647 0.000000000 49 C : -0.000014898 0.000000000 0.000000000 50 C : 0.000014898 0.000000000 0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001677007 RMS gradient ... 0.0000136927 MAX gradient ... 0.0000248942 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.059340372 0.003034929 -0.000000000 2 C : -0.058516388 -0.012608034 -0.000000000 3 C : 0.057558214 0.018717874 0.000000000 4 C : -0.059340372 0.003034929 0.000000000 5 C : -0.054886774 -0.028292644 0.000000000 6 C : 0.058516388 -0.012608034 -0.000000000 7 C : 0.052954108 0.034637642 0.000000000 8 C : -0.057558214 0.018717874 -0.000000000 9 C : -0.048857739 -0.044513855 0.000000000 10 C : 0.054886774 -0.028292644 0.000000000 11 C : -0.052954108 0.034637642 0.000000000 12 C : 0.046149577 0.051756400 -0.000000000 13 C : 0.048857739 -0.044513855 0.000000000 14 C : -0.040371286 -0.063071062 0.000000000 15 C : -0.046149577 0.051756400 -0.000000000 16 C : 0.036663127 0.073716668 -0.000000000 17 C : -0.040371286 0.063071062 0.000000000 18 C : 0.046149577 -0.051756400 0.000000000 19 C : -0.048857739 0.044513855 0.000000000 20 C : 0.036663127 -0.073716668 -0.000000000 21 C : 0.052954108 -0.034637642 -0.000000000 22 C : -0.028404671 0.092307607 -0.000000000 23 C : -0.054886774 0.028292644 0.000000000 24 C : 0.019112455 -0.116637161 0.000000000 25 C : 0.057558214 -0.018717874 -0.000000000 26 C : -0.004524189 -0.096541812 -0.000000000 27 C : -0.004524189 0.096541812 0.000000000 28 C : -0.058516388 0.012608034 0.000000000 29 C : 0.019112455 0.116637161 -0.000000000 30 C : 0.059340372 -0.003034929 -0.000000000 31 C : -0.028404671 -0.092307607 0.000000000 32 C : -0.059340372 -0.003034929 0.000000000 33 C : -0.036663127 -0.073716668 0.000000000 34 C : 0.028404671 0.092307607 0.000000000 35 C : -0.019112455 -0.116637161 0.000000000 36 C : 0.040371286 0.063071062 -0.000000000 37 C : 0.004524189 -0.096541812 0.000000000 38 C : -0.046149577 -0.051756400 -0.000000000 39 C : 0.004524189 0.096541812 0.000000000 40 C : 0.048857739 0.044513855 -0.000000000 41 C : -0.019112455 0.116637161 0.000000000 42 C : -0.052954108 -0.034637642 -0.000000000 43 C : 0.054886774 0.028292644 -0.000000000 44 C : 0.028404671 -0.092307606 0.000000000 45 C : -0.057558214 -0.018717874 0.000000000 46 C : -0.036663127 0.073716668 -0.000000000 47 C : 0.058516388 0.012608034 -0.000000000 48 C : 0.040371286 -0.063071062 0.000000000 49 C : 0.000467815 0.000000000 0.000000000 50 C : -0.000467815 0.000000000 0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Cartesian gradient ... 0.5396109603 RMS gradient ... 0.0440590504 MAX gradient ... 0.1166371613 ------- TIMINGS ------- Total SCF gradient time .... 1.534 sec Densities .... 0.029 sec ( 1.9%) One electron gradient .... 0.068 sec ( 4.4%) RI-J Coulomb gradient .... 0.667 sec ( 43.5%) XC gradient .... 0.653 sec ( 42.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.0 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.366343018 Eh Current gradient norm .... 0.539610960 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (Almloef) done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.905321084 Lowest eigenvalues of augmented Hessian: -0.178543769 0.010497247 0.010587709 0.011419194 0.013023686 Length of the computed step .... 0.469146077 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.009496 iter: 5 x= -0.267898 g= 1.165128 f(x)= 0.196861 iter: 10 x= -0.615976 g= 0.142541 f(x)= 0.000000 The output lambda is .... -0.615976 (12 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0237170825 Transforming coordinates: Iter 0: RMS(Cart)= 0.0734905451 RMS(Int)= 0.0237485177 Iter 5: RMS(Cart)= 0.0000000335 RMS(Int)= 0.0000000059 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0315089628 0.0001000000 NO MAX gradient 0.1537984934 0.0003000000 NO RMS step 0.0237170825 0.0020000000 NO MAX step 0.1305060593 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0691 Max(Angles) 1.21 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3331 0.022639 -0.0083 1.3249 2. B(C 2,C 1) 1.2223 -0.037389 0.0115 1.2338 3. B(C 3,C 0) 1.2223 -0.038366 0.0122 1.2345 4. B(C 4,C 2) 1.3331 0.023224 -0.0084 1.3247 5. B(C 5,C 3) 1.3331 0.021180 -0.0071 1.3261 6. B(C 6,C 4) 1.2223 -0.038682 0.0119 1.2342 7. B(C 7,C 5) 1.2223 -0.038763 0.0124 1.2347 8. B(C 8,C 6) 1.3331 0.024708 -0.0090 1.3242 9. B(C 9,C 7) 1.3331 0.021959 -0.0073 1.3259 10. B(C 10,C 9) 1.2223 -0.039816 0.0127 1.2350 11. B(C 11,C 8) 1.2223 -0.041528 0.0128 1.2351 12. B(C 12,C 10) 1.3331 0.023724 -0.0080 1.3252 13. B(C 13,C 11) 1.3331 0.027962 -0.0102 1.3230 14. B(C 14,C 12) 1.2223 -0.042345 0.0135 1.2358 15. B(C 15,C 13) 1.2223 -0.047063 0.0144 1.2367 16. B(C 17,C 16) 1.3331 0.025597 -0.0089 1.3242 17. B(C 18,C 17) 1.2223 -0.043776 0.0137 1.2360 18. B(C 19,C 16) 1.2223 -0.049504 0.0155 1.2377 19. B(C 20,C 18) 1.3331 0.022614 -0.0078 1.3253 20. B(C 21,C 19) 1.3331 0.032992 -0.0117 1.3214 21. B(C 22,C 20) 1.2223 -0.040584 0.0127 1.2350 22. B(C 22,C 0) 20.4632 -0.001178 0.0002 20.4634 23. B(C 23,C 21) 1.2223 -0.063763 0.0197 1.2420 24. B(C 24,C 22) 1.3331 0.021514 -0.0079 1.3253 25. B(C 25,C 23) 1.3331 0.054858 -0.0201 1.3130 26. B(C 27,C 24) 1.2223 -0.039284 0.0120 1.2343 27. B(C 28,C 26) 1.3331 0.057275 -0.0215 1.3117 28. B(C 29,C 27) 1.3331 0.020590 -0.0074 1.3257 29. B(C 30,C 28) 1.2223 -0.061296 0.0186 1.2409 30. B(C 30,C 15) 1.3331 0.035467 -0.0131 1.3201 31. B(C 31,C 29) 1.2223 -0.039013 0.0120 1.2343 32. B(C 32,C 22) 13.8141 -0.002570 0.0022 13.8164 33. B(C 32,C 0) 18.2922 0.006514 -0.0065 18.2857 34. B(C 33,C 32) 1.3331 0.014032 -0.0045 1.3286 35. B(C 34,C 33) 1.2223 -0.083773 0.0257 1.2480 36. B(C 35,C 32) 1.2223 -0.048027 0.0146 1.2369 37. B(C 36,C 34) 1.3331 0.034141 -0.0122 1.3210 38. B(C 37,C 35) 1.3331 0.026752 -0.0098 1.3234 39. B(C 39,C 37) 1.2223 -0.042963 0.0132 1.2355 40. B(C 40,C 38) 1.3331 0.034121 -0.0122 1.3210 41. B(C 41,C 39) 1.3331 0.023072 -0.0083 1.3248 42. B(C 42,C 41) 1.2223 -0.040490 0.0125 1.2347 43. B(C 43,C 40) 1.2223 -0.083811 0.0257 1.2480 44. B(C 44,C 42) 1.3331 0.021274 -0.0076 1.3255 45. B(C 45,C 32) 10.3127 0.016633 -0.0146 10.2981 46. B(C 45,C 22) 19.6977 0.006282 -0.0060 19.6917 47. B(C 45,C 0) 10.8074 -0.004161 0.0024 10.8099 48. B(C 45,C 43) 1.3331 0.013975 -0.0045 1.3286 49. B(C 46,C 44) 1.2223 -0.039447 0.0122 1.2344 50. B(C 46,C 31) 1.3331 0.020509 -0.0074 1.3258 51. B(C 47,C 45) 1.2223 -0.047507 0.0149 1.2372 52. B(C 47,C 14) 1.3331 0.027326 -0.0094 1.3237 53. B(C 48,C 45) 19.2025 0.001317 -0.0019 19.2007 54. B(C 48,C 32) 19.2025 0.001805 -0.0021 19.2005 55. B(C 48,C 22) 10.9811 0.000430 -0.0013 10.9798 56. B(C 48,C 0) 13.9647 -0.002408 0.0022 13.9669 57. B(C 48,C 26) 1.4223 0.153798 -0.0691 1.3532 58. B(C 48,C 25) 1.4223 0.151472 -0.0675 1.3548 59. B(C 49,C 38) 1.4223 0.130403 -0.0579 1.3644 60. B(C 49,C 36) 1.4223 0.130403 -0.0579 1.3644 61. A(C 1,C 0,C 3) 172.50 0.000616 -0.31 172.19 62. A(C 0,C 1,C 2) 172.50 -0.000326 -0.15 172.35 63. A(C 1,C 2,C 4) 172.50 -0.001156 -0.02 172.48 64. A(C 0,C 3,C 5) 172.50 0.000417 -0.13 172.37 65. A(C 2,C 4,C 6) 172.50 -0.001684 0.09 172.59 66. A(C 3,C 5,C 7) 172.50 0.000884 -0.00 172.50 67. A(C 4,C 6,C 8) 172.50 -0.002371 0.18 172.68 68. A(C 5,C 7,C 9) 172.50 0.001777 0.04 172.54 69. A(C 6,C 8,C 11) 172.50 -0.002378 0.22 172.72 70. A(C 7,C 9,C 10) 172.50 0.003563 0.01 172.51 71. A(C 9,C 10,C 12) 172.50 0.005359 -0.08 172.42 72. A(C 8,C 11,C 13) 172.50 -0.002739 0.25 172.75 73. A(C 10,C 12,C 14) 172.50 0.008412 -0.28 172.22 74. A(C 11,C 13,C 15) 172.50 -0.002336 0.22 172.72 75. A(C 12,C 14,C 47) 172.50 0.011128 -0.51 171.99 76. A(C 13,C 15,C 30) 172.50 -0.002484 0.21 172.71 77. A(C 17,C 16,C 19) 172.50 -0.005279 0.40 172.90 78. A(C 16,C 17,C 18) 172.50 -0.003822 0.28 172.78 79. A(C 17,C 18,C 20) 172.50 -0.001056 0.06 172.56 80. A(C 16,C 19,C 21) 172.50 -0.006406 0.46 172.96 81. A(C 18,C 20,C 22) 172.50 0.002290 -0.23 172.27 82. A(C 19,C 21,C 23) 172.50 -0.005610 0.39 172.89 83. A(C 20,C 22,C 24) 172.50 0.006644 -0.59 171.91 84. A(C 21,C 23,C 25) 172.50 -0.006643 0.37 172.87 85. A(C 22,C 24,C 27) 172.50 0.003304 -0.31 172.19 86. A(C 23,C 25,C 48) 172.50 0.003823 -0.28 172.22 87. A(C 28,C 26,C 48) 172.50 0.006118 -0.45 172.05 88. A(C 24,C 27,C 29) 172.50 0.001133 -0.11 172.39 89. A(C 26,C 28,C 30) 172.50 -0.002981 0.12 172.62 90. A(C 27,C 29,C 31) 172.50 -0.000545 0.06 172.56 91. A(C 15,C 30,C 28) 172.50 -0.001433 0.11 172.61 92. A(C 29,C 31,C 46) 172.50 -0.001269 0.15 172.65 93. A(C 33,C 32,C 35) 172.50 0.019877 -1.21 171.29 94. A(C 32,C 33,C 34) 172.50 -0.002719 0.05 172.55 95. A(C 33,C 34,C 36) 172.50 -0.019299 0.97 173.47 96. A(C 32,C 35,C 37) 172.50 0.015531 -0.89 171.61 97. A(C 34,C 36,C 49) 172.50 -0.019065 1.05 173.55 98. A(C 35,C 37,C 39) 172.50 0.010585 -0.55 171.95 99. A(C 40,C 38,C 49) 172.50 -0.019461 1.05 173.55 100. A(C 37,C 39,C 41) 172.50 0.007181 -0.31 172.19 101. A(C 38,C 40,C 43) 172.50 -0.020063 0.98 173.48 102. A(C 39,C 41,C 42) 172.50 0.003590 -0.08 172.42 103. A(C 41,C 42,C 44) 172.50 0.001499 0.05 172.55 104. A(C 40,C 43,C 45) 172.50 -0.003812 0.07 172.57 105. A(C 42,C 44,C 46) 172.50 -0.000383 0.15 172.65 106. A(C 43,C 45,C 47) 172.50 0.018441 -1.18 171.32 107. A(C 31,C 46,C 44) 172.50 -0.001155 0.18 172.68 108. A(C 14,C 47,C 45) 172.50 0.015128 -0.85 171.65 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 180.00 0.007809 -0.68 179.32 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 180.00 -0.018634 1.04 181.04 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 -0.00 -0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 0.00 0.00 115. D(C 5,C 3,C 0,C 1) 0.00 0.000000 0.00 0.00 116. D(C 6,C 4,C 2,C 1) 0.00 0.000000 0.00 0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 -0.00 -0.00 118. D(C 8,C 6,C 4,C 2) 0.00 0.000000 -0.00 -0.00 119. D(C 9,C 7,C 5,C 3) 0.00 0.000000 0.00 0.00 120. D(C 11,C 8,C 6,C 4) 0.00 -0.000000 0.00 0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 -0.00 -0.00 122. D(C 12,C 10,C 9,C 7) 0.00 0.000000 -0.00 -0.00 123. D(C 13,C 11,C 8,C 6) 0.00 -0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 0.00 0.00 125. D(C 15,C 13,C 11,C 8) 0.00 -0.000000 0.00 0.00 126. D(C 47,C 14,C 12,C 10) 0.00 0.000000 -0.00 -0.00 127. D(C 30,C 15,C 13,C 11) 0.00 -0.000000 -0.00 -0.00 128. D(C 18,C 17,C 16,C 19) 0.00 -0.000000 -0.00 -0.00 129. D(C 20,C 18,C 17,C 16) 0.00 0.000000 0.00 0.00 130. D(C 21,C 19,C 16,C 17) 0.00 -0.000000 0.00 0.00 131. D(C 22,C 20,C 18,C 17) 0.00 0.000000 0.00 0.00 132. D(C 23,C 21,C 19,C 16) 0.00 -0.000000 -0.00 -0.00 133. D(C 24,C 22,C 20,C 18) 0.00 0.000000 -0.00 -0.00 134. D(C 25,C 23,C 21,C 19) 0.00 -0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) 0.00 0.000000 0.00 0.00 136. D(C 48,C 25,C 23,C 21) 0.00 -0.000000 0.00 0.00 137. D(C 28,C 26,C 25,C 23) 0.00 -0.000000 -0.00 -0.00 138. D(C 29,C 27,C 24,C 22) 0.00 0.000000 -0.00 -0.00 139. D(C 30,C 28,C 26,C 48) 0.00 -0.000000 0.00 0.00 140. D(C 31,C 29,C 27,C 24) 0.00 0.000000 0.00 0.00 141. D(C 15,C 30,C 28,C 26) 0.00 -0.000000 -0.00 -0.00 142. D(C 28,C 30,C 15,C 13) 0.00 -0.000000 0.00 0.00 143. D(C 46,C 31,C 29,C 27) 0.00 0.000000 -0.00 -0.00 144. D(C 34,C 33,C 32,C 35) 0.00 -0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) 0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 -0.000000 0.00 0.00 147. D(C 49,C 36,C 34,C 33) 0.00 -0.000000 0.00 0.00 148. D(C 39,C 37,C 35,C 32) 0.00 -0.000000 -0.00 -0.00 149. D(C 40,C 38,C 36,C 34) 0.00 -0.000000 -0.00 -0.00 150. D(C 41,C 39,C 37,C 35) 0.00 -0.000000 0.00 0.00 151. D(C 43,C 40,C 38,C 49) 0.00 -0.000000 -0.00 -0.00 152. D(C 42,C 41,C 39,C 37) 0.00 -0.000000 -0.00 -0.00 153. D(C 44,C 42,C 41,C 39) 0.00 0.000000 0.00 0.00 154. D(C 45,C 43,C 40,C 38) 0.00 -0.000000 -0.00 -0.00 155. D(C 46,C 44,C 42,C 41) 0.00 0.000000 -0.00 -0.00 156. D(C 47,C 45,C 43,C 40) 0.00 -0.000000 0.00 0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) 0.00 0.000000 0.00 0.00 159. D(C 14,C 47,C 45,C 43) 0.00 0.000000 -0.00 -0.00 160. D(C 45,C 47,C 14,C 12) 0.00 0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.248 %) Internal coordinates : 0.000 s ( 0.544 %) B/P matrices and projection : 0.005 s (39.587 %) Hessian update/contruction : 0.001 s ( 9.309 %) Making the step : 0.004 s (34.485 %) Converting the step to Cartesian: 0.000 s ( 2.999 %) Storing new data : 0.000 s ( 0.368 %) Checking convergence : 0.000 s ( 0.768 %) Final printing : 0.001 s (11.572 %) Total time : 0.013 s Time for energy+gradient : 130.330 s Time for complete geometry iter : 142.971 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.607715 10.564226 -0.000000 C -1.919165 10.376037 0.000000 C -3.106216 10.039710 0.000000 C 0.626842 10.571702 0.000000 C -4.322574 9.514920 0.000000 C 1.942331 10.403676 -0.000000 C -5.383292 8.883919 0.000000 C 3.136282 10.088755 -0.000000 C -6.425837 8.067430 0.000000 C 4.363739 9.587241 -0.000000 C 5.436497 8.975080 -0.000000 C -7.293875 7.188823 0.000000 C 6.490871 8.172165 -0.000000 C -8.097562 6.137923 0.000000 C 7.363586 7.297123 -0.000000 C -8.718457 5.068342 0.000000 C -8.091283 -6.142798 -0.000000 C -7.299199 -7.204117 0.000000 C -6.441305 -8.094000 0.000000 C -8.703426 -5.066946 0.000000 C -5.405653 -8.921076 -0.000000 C -9.211407 -3.846999 -0.000000 C -4.345655 -9.554901 0.000000 C -9.543295 -2.650117 -0.000000 C -3.123624 -10.067913 -0.000000 C -9.734516 -1.351034 -0.000000 C -9.745741 1.356969 -0.000000 C -1.931088 -10.386573 -0.000000 C -9.561580 2.655696 0.000000 C -0.616212 -10.556263 -0.000000 C -9.230971 3.851798 -0.000000 C 0.618142 -10.554431 -0.000000 C 8.748531 -5.146387 0.000000 C 9.199279 -3.896174 0.000000 C 9.466926 -2.676850 0.000000 C 8.156869 -6.232661 0.000000 C 9.602114 -1.362385 0.000000 C 7.360513 -7.289635 0.000000 C 9.602021 1.367141 0.000000 C 6.485910 -8.162300 0.000000 C 9.466882 2.681613 0.000000 C 5.429415 -8.961726 -0.000000 C 4.355024 -9.570355 -0.000000 C 9.199514 3.901001 0.000000 C 3.126711 -10.068753 -0.000000 C 8.749392 5.151446 -0.000000 C 1.932865 -10.382954 -0.000000 C 8.158504 6.238529 -0.000000 C -9.748318 0.003708 -0.000000 C 9.589205 0.002377 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.148414 19.963494 -0.000000 1 C 6.0000 0 12.011 -3.626696 19.607868 0.000000 2 C 6.0000 0 12.011 -5.869897 18.972303 0.000000 3 C 6.0000 0 12.011 1.184560 19.977622 0.000000 4 C 6.0000 0 12.011 -8.168480 17.980593 0.000000 5 C 6.0000 0 12.011 3.670474 19.660098 -0.000000 6 C 6.0000 0 12.011 -10.172947 16.788174 0.000000 7 C 6.0000 0 12.011 5.926714 19.064984 -0.000000 8 C 6.0000 0 12.011 -12.143073 15.245234 0.000000 9 C 6.0000 0 12.011 8.246272 18.117260 -0.000000 10 C 6.0000 0 12.011 10.273490 16.960444 -0.000000 11 C 6.0000 0 12.011 -13.783426 13.584906 0.000000 12 C 6.0000 0 12.011 12.265969 15.443154 -0.000000 13 C 6.0000 0 12.011 -15.302175 11.598994 0.000000 14 C 6.0000 0 12.011 13.915160 13.789565 -0.000000 15 C 6.0000 0 12.011 -16.475495 9.577779 0.000000 16 C 6.0000 0 12.011 -15.290309 -11.608206 -0.000000 17 C 6.0000 0 12.011 -13.793487 -13.613808 0.000000 18 C 6.0000 0 12.011 -12.172302 -15.295443 0.000000 19 C 6.0000 0 12.011 -16.447091 -9.575141 0.000000 20 C 6.0000 0 12.011 -10.215203 -16.858391 -0.000000 21 C 6.0000 0 12.011 -17.407036 -7.269774 -0.000000 22 C 6.0000 0 12.011 -8.212098 -18.056146 0.000000 23 C 6.0000 0 12.011 -18.034215 -5.007996 -0.000000 24 C 6.0000 0 12.011 -5.902795 -19.025599 -0.000000 25 C 6.0000 0 12.011 -18.395569 -2.553083 -0.000000 26 C 6.0000 0 12.011 -18.416782 2.564299 -0.000000 27 C 6.0000 0 12.011 -3.649228 -19.627778 -0.000000 28 C 6.0000 0 12.011 -18.068767 5.018538 0.000000 29 C 6.0000 0 12.011 -1.164473 -19.948445 -0.000000 30 C 6.0000 0 12.011 -17.444006 7.278843 -0.000000 31 C 6.0000 0 12.011 1.168119 -19.944984 -0.000000 32 C 6.0000 0 12.011 16.532327 -9.725263 0.000000 33 C 6.0000 0 12.011 17.384118 -7.362703 0.000000 34 C 6.0000 0 12.011 17.889897 -5.058513 0.000000 35 C 6.0000 0 12.011 15.414249 -11.778022 0.000000 36 C 6.0000 0 12.011 18.145366 -2.574534 0.000000 37 C 6.0000 0 12.011 13.909353 -13.775414 0.000000 38 C 6.0000 0 12.011 18.145189 2.583521 0.000000 39 C 6.0000 0 12.011 12.256593 -15.424512 0.000000 40 C 6.0000 0 12.011 17.889814 5.067513 0.000000 41 C 6.0000 0 12.011 10.260107 -16.935207 -0.000000 42 C 6.0000 0 12.011 8.229803 -18.085350 -0.000000 43 C 6.0000 0 12.011 17.384561 7.371824 0.000000 44 C 6.0000 0 12.011 5.908628 -19.027186 -0.000000 45 C 6.0000 0 12.011 16.533954 9.734822 -0.000000 46 C 6.0000 0 12.011 3.652586 -19.620940 -0.000000 47 C 6.0000 0 12.011 15.417338 11.789110 -0.000000 48 C 6.0000 0 12.011 -18.421652 0.007007 -0.000000 49 C 6.0000 0 12.011 18.120972 0.004493 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.324883383892 0.00000000 0.00000000 C 2 1 0 1.233777168733 172.34701435 0.00000000 C 1 2 3 1.234579611154 172.18095141 0.00000000 C 3 2 1 1.324738088544 172.48152950 0.00000000 C 4 1 2 1.326176394497 172.37408397 0.00000000 C 5 3 2 1.234214252476 172.58985881 0.00000000 C 6 4 1 1.234785173630 172.50292663 0.00000000 C 7 5 3 1.324219022148 172.68069690 0.00000000 C 8 6 4 1.325958753377 172.55208801 0.00000000 C 10 8 6 1.235131628081 172.51303886 0.00000000 C 9 7 5 1.235086973673 172.72018944 0.00000000 C 11 10 8 1.325284157631 172.42129817 0.00000000 C 12 9 7 1.322990097725 172.75410473 0.00000000 C 13 11 10 1.235851199249 172.21329808 0.00000000 C 14 12 9 1.236735306637 172.72789465 0.00000000 C 16 14 12 11.228669386736 146.66282817 0.00000000 C 17 16 14 1.324309129707 146.46717058 0.00000000 C 18 17 16 1.236072119194 172.78327308 0.00000000 C 17 16 14 1.237810922352 26.43729362 179.99999915 C 19 18 17 1.325379242292 172.56249070 0.00000000 C 20 17 16 1.321482860074 172.96745314 0.00000000 C 21 19 18 1.235041793789 172.26625334 0.00000000 C 22 20 17 1.242044958555 172.89173766 0.00000000 C 23 21 19 1.325345594960 171.89552279 0.00000000 C 24 22 20 1.313081814815 172.87522501 0.00000000 C 26 24 22 2.708025358954 171.86388333 0.00000000 C 25 23 21 1.234377047336 172.18774917 0.00000000 C 27 26 24 1.311719529561 171.69169290 0.00000000 C 28 25 23 1.325780101319 172.39305002 0.00000000 C 29 27 26 1.240952174375 172.61971580 0.00000000 C 30 28 25 1.234355460860 172.56136813 0.00000000 C 32 30 28 9.764740583082 146.45459868 0.00000000 C 33 32 30 1.328987021821 143.45654408 0.00000000 C 34 33 32 1.248353726931 172.55421022 0.00000000 C 33 32 30 1.236953391628 27.79372780 180.00000000 C 35 34 33 1.321398512346 173.49170464 0.00000000 C 36 33 32 1.323396436598 171.58037241 0.00000000 C 37 35 34 2.729525487952 174.12600797 0.00000000 C 38 36 33 1.235505858250 171.93192448 0.00000000 C 39 37 35 1.321400484593 174.13209509 0.00000000 C 40 38 36 1.324863408947 172.17749114 0.00000000 C 42 40 38 1.234805391070 172.41710477 0.00000000 C 41 39 37 1.248356577203 173.50266237 0.00000000 C 43 42 40 1.325576608472 172.55419785 0.00000000 C 44 41 39 1.328992803929 172.56988250 0.00000000 C 45 43 42 1.234500274074 172.65971908 0.00000000 C 46 44 41 1.237294302679 171.27086252 0.00000000 C 27 26 24 1.353263025415 0.34661883 180.00000000 C 37 35 34 1.364823350875 173.58604738 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.503666754938 0.00000000 0.00000000 C 2 1 0 2.331500959190 172.34701435 0.00000000 C 1 2 3 2.333017355605 172.18095141 0.00000000 C 3 2 1 2.503392186523 172.48152950 0.00000000 C 4 1 2 2.506110190871 172.37408397 0.00000000 C 5 3 2 2.332326927762 172.58985881 0.00000000 C 6 4 1 2.333405812387 172.50292663 0.00000000 C 7 5 3 2.502411293189 172.68069690 0.00000000 C 8 6 4 2.505698908758 172.55208801 0.00000000 C 10 8 6 2.334060516418 172.51303886 0.00000000 C 9 7 5 2.333976131817 172.72018944 0.00000000 C 11 10 8 2.504424107548 172.42129817 0.00000000 C 12 9 7 2.500088962590 172.75410473 0.00000000 C 13 11 10 2.335420308859 172.21329808 0.00000000 C 14 12 9 2.337091029695 172.72789465 0.00000000 C 16 14 12 21.219109989277 146.66282817 0.00000000 C 17 16 14 2.502581571797 146.46717058 0.00000000 C 18 17 16 2.335837787052 172.78327308 0.00000000 C 17 16 14 2.339123648822 26.43729362 179.99999915 C 19 18 17 2.504603791517 172.56249070 0.00000000 C 20 17 16 2.497240696210 172.96745314 0.00000000 C 21 19 18 2.333890754208 172.26625334 0.00000000 C 22 20 17 2.347124817686 172.89173766 0.00000000 C 23 21 19 2.504540207274 171.89552279 0.00000000 C 24 22 20 2.481365021432 172.87522501 0.00000000 C 26 24 22 5.117426292138 171.86388333 0.00000000 C 25 23 21 2.332634565463 172.18774917 0.00000000 C 27 26 24 2.478790675386 171.69169290 0.00000000 C 28 25 23 2.505361305296 172.39305002 0.00000000 C 29 27 26 2.345059754862 172.61971580 0.00000000 C 30 28 25 2.332593772936 172.56136813 0.00000000 C 32 30 28 18.452685470812 146.45459868 0.00000000 C 33 32 30 2.511421506777 143.45654408 0.00000000 C 34 33 32 2.359046662160 172.55421022 0.00000000 C 33 32 30 2.337503150601 27.79372780 180.00000000 C 35 34 33 2.497081302104 173.49170464 0.00000000 C 36 33 32 2.500856831778 171.58037241 0.00000000 C 37 35 34 5.158055647787 174.12600797 0.00000000 C 38 36 33 2.334767708949 171.93192448 0.00000000 C 39 37 35 2.497085029111 174.13209509 0.00000000 C 40 38 36 2.503629007762 172.17749114 0.00000000 C 42 40 38 2.333444017812 172.41710477 0.00000000 C 41 39 37 2.359052048393 173.50266237 0.00000000 C 43 42 40 2.504976759544 172.55419785 0.00000000 C 44 41 39 2.511432433379 172.56988250 0.00000000 C 45 43 42 2.332867430250 172.65971908 0.00000000 C 46 44 41 2.338147379124 171.27086252 0.00000000 C 27 26 24 2.557296505197 0.34661883 180.00000000 C 37 35 34 2.579142354334 173.58604738 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 26895 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 65651 la=0 lb=0: 7662 shell pairs la=1 lb=0: 10660 shell pairs la=1 lb=1: 3775 shell pairs la=2 lb=0: 2632 shell pairs la=2 lb=1: 1916 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.14 MB left = 7457.86 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2985.993695185162 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.166e-08 Time for diagonalization ... 0.180 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.209e-06 Time for construction of square roots ... 0.143 sec Total time needed ... 0.336 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303136 Total number of batches ... 4752 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 87.9 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.5 sec Maximum memory used throughout the entire GUESS-calculation: 73.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.3688555309886397 0.00e+00 6.87e-03 1.92e-02 1.01e-01 0.700 1.3 Warning: op=0 Small HOMO/LUMO gap ( 0.014) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.3922339774330794 -2.34e-02 5.73e-03 1.42e-02 7.11e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1903.4090797046078478 -1.68e-02 4.77e-03 1.19e-02 4.97e-02 0.700 1.3 4 -1903.4206582899491877 -1.16e-02 1.16e-02 2.66e-02 3.48e-02 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1903.4481716661407518 -2.75e-02 8.47e-04 2.33e-03 2.10e-03 3.1 *** Restarting incremental Fock matrix formation *** 6 -1903.4482718122185361 -1.00e-04 1.28e-03 4.76e-03 2.08e-03 1.1 7 -1903.4475295784518494 7.42e-04 8.52e-04 3.06e-03 4.35e-03 1.1 8 -1903.4484527668523697 -9.23e-04 3.43e-04 1.29e-03 6.35e-04 1.1 9 -1903.4484149435334075 3.78e-05 2.38e-04 7.93e-04 1.37e-03 1.2 10 -1903.4484776445283387 -6.27e-05 1.53e-04 6.58e-04 1.59e-04 1.2 11 -1903.4484752833818675 2.36e-06 9.42e-05 4.05e-04 2.59e-04 1.2 12 -1903.4484816905992375 -6.41e-06 6.98e-05 2.61e-04 8.35e-05 1.3 13 -1903.4484803906120760 1.30e-06 4.22e-05 1.88e-04 1.30e-04 1.3 14 -1903.4484822772096777 -1.89e-06 9.38e-06 3.76e-05 8.57e-06 1.4 15 -1903.4484822683630227 8.85e-09 5.81e-06 2.28e-05 1.46e-05 1.4 16 -1903.4484822934541626 -2.51e-08 3.47e-06 8.77e-06 6.04e-06 1.6 17 -1903.4484822933732175 8.09e-11 2.59e-06 7.87e-06 7.17e-06 1.6 18 -1903.4484822976878604 -4.31e-09 3.25e-06 7.74e-06 3.23e-06 1.6 19 -1903.4484822984491075 -7.61e-10 2.41e-06 6.15e-06 2.83e-06 1.6 20 -1903.4484823003035672 -1.85e-09 2.02e-06 4.72e-06 1.84e-06 1.6 21 -1903.4484823005836915 -2.80e-10 1.20e-06 4.68e-06 1.37e-06 1.7 22 -1903.4484823008965577 -3.13e-10 6.32e-07 2.10e-06 7.26e-07 1.9 23 -1903.4484823008856438 1.09e-11 4.12e-07 1.66e-06 6.84e-07 1.8 24 -1903.4484823009875072 -1.02e-10 2.19e-07 7.72e-07 1.41e-07 1.9 25 -1903.4484823009865977 9.09e-13 1.22e-07 4.52e-07 1.90e-07 1.9 *** Restarting incremental Fock matrix formation *** 26 -1903.4484823009993306 -1.27e-11 1.20e-07 3.88e-07 6.18e-08 2.0 27 -1903.4484823009938737 5.46e-12 6.55e-08 2.58e-07 9.35e-08 2.0 28 -1903.4484823010047876 -1.09e-11 6.07e-08 9.40e-08 9.14e-09 2.0 29 -1903.4484823010002401 4.55e-12 2.92e-08 4.27e-08 1.17e-08 2.1 30 -1903.4484823009956926 4.55e-12 2.79e-08 4.02e-08 3.81e-09 3.4 31 -1903.4484823009938737 1.82e-12 1.23e-08 2.34e-08 3.98e-09 2.1 32 -1903.4484823009956926 -1.82e-12 6.43e-09 1.34e-08 1.50e-09 2.1 33 -1903.4484823010029686 -7.28e-12 2.50e-09 4.27e-09 1.25e-09 2.3 34 -1903.4484823009966021 6.37e-12 0.00e+00 0.00e+00 9.97e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 35 -1903.4484823009966021 0.00e+00 0.00e+00 0.00e+00 9.97e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 35 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.44848230099660 Eh -51795.46643 eV Components: Nuclear Repulsion : 2985.99369518516187 Eh 81253.01927 eV Electronic Energy : -4889.44217748615847 Eh -133048.48570 eV One Electron Energy: -8488.93487758181254 Eh -230995.66161 eV Two Electron Energy: 3599.49270009565362 Eh 97947.17591 eV Virial components: Potential Energy : -3797.50379832394356 Eh -103335.33182 eV Kinetic Energy : 1894.05531602294673 Eh 51539.86539 eV Virial Ratio : 2.00495928825235 DFT components: N(Alpha) : 150.000014082092 electrons N(Beta) : 150.000014082092 electrons N(Total) : 300.000028164185 electrons E(X) : -259.165568205201 Eh E(C) : -9.767603221268 Eh E(XC) : -268.933171426469 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.1011e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9747e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 10 sec Finished LeanSCF after 70.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 59.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 56.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018889202 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002600374 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.464771129047 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001719 0.000025301 0.000000000 2 C : -0.000005297 0.000024693 0.000000000 3 C : -0.000008255 0.000023546 0.000000000 4 C : 0.000001470 0.000025198 0.000000000 5 C : -0.000011370 0.000021924 0.000000000 6 C : 0.000004992 0.000024548 -0.000000000 7 C : -0.000013745 0.000020152 0.000000000 8 C : 0.000007905 0.000023663 -0.000000000 9 C : -0.000016227 0.000018071 0.000000000 10 C : 0.000011138 0.000022530 -0.000000000 11 C : 0.000013964 0.000021273 -0.000000000 12 C : -0.000018182 0.000015863 0.000000000 13 C : 0.000017326 0.000019512 -0.000000000 14 C : -0.000020314 0.000012889 0.000000000 15 C : 0.000020263 0.000017178 -0.000000000 16 C : -0.000022032 0.000008862 0.000000000 17 C : -0.000020104 -0.000012412 -0.000000000 18 C : -0.000018454 -0.000015613 0.000000000 19 C : -0.000016843 -0.000018309 0.000000000 20 C : -0.000021451 -0.000008399 0.000000000 21 C : -0.000014446 -0.000020953 0.000000000 22 C : -0.000022130 -0.000004801 0.000000000 23 C : -0.000011840 -0.000023015 0.000000000 24 C : -0.000021152 -0.000003051 -0.000000000 25 C : -0.000008283 -0.000024307 -0.000000000 26 C : -0.000019571 -0.000002110 -0.000000000 27 C : -0.000020033 0.000001901 -0.000000000 28 C : -0.000005008 -0.000024823 -0.000000000 29 C : -0.000021883 0.000003034 -0.000000000 30 C : -0.000001407 -0.000024805 -0.000000000 31 C : -0.000022904 0.000005037 -0.000000000 32 C : 0.000001573 -0.000024493 -0.000000000 33 C : 0.000024434 -0.000008587 0.000000000 34 C : 0.000023381 -0.000003693 0.000000000 35 C : 0.000020011 -0.000001225 0.000000000 36 C : 0.000023120 -0.000013687 0.000000000 37 C : 0.000016103 -0.000000739 0.000000000 38 C : 0.000020332 -0.000017289 -0.000000000 39 C : 0.000016077 0.000000750 0.000000000 40 C : 0.000017321 -0.000019613 0.000000000 41 C : 0.000019959 0.000001235 0.000000000 42 C : 0.000013857 -0.000021298 -0.000000000 43 C : 0.000010948 -0.000022400 -0.000000000 44 C : 0.000023306 0.000003686 0.000000000 45 C : 0.000007671 -0.000023294 -0.000000000 46 C : 0.000024339 0.000008543 -0.000000000 47 C : 0.000004860 -0.000023946 -0.000000000 48 C : 0.000023024 0.000013605 -0.000000000 49 C : -0.000016690 -0.000000137 -0.000000000 50 C : 0.000011967 0.000000004 0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0001685274 RMS gradient ... 0.0000137602 MAX gradient ... 0.0000253006 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.045106920 0.003555305 -0.000000000 2 C : -0.046126852 -0.009982652 0.000000000 3 C : 0.045094693 0.016011505 0.000000000 4 C : -0.046642450 0.002923980 0.000000000 5 C : -0.043010479 -0.022324858 -0.000000000 6 C : 0.045788959 -0.008958171 -0.000000000 7 C : 0.040886585 0.028174438 0.000000000 8 C : -0.044697135 0.015114436 0.000000000 9 C : -0.037903440 -0.034323946 0.000000000 10 C : 0.043056063 -0.021085257 -0.000000000 11 C : -0.040565824 0.027137604 -0.000000000 12 C : 0.034790661 0.040325916 0.000000000 13 C : 0.037802256 -0.033367066 0.000000000 14 C : -0.030597471 -0.046704457 -0.000000000 15 C : -0.033869749 0.039445516 -0.000000000 16 C : 0.026193636 0.053611827 0.000000000 17 C : -0.029995870 0.046505486 -0.000000000 18 C : 0.033917590 -0.040609922 0.000000000 19 C : -0.037191311 0.034289757 0.000000000 20 C : 0.025540871 -0.053572146 0.000000000 21 C : 0.040410136 -0.028537335 -0.000000000 22 C : -0.019849058 0.060542663 -0.000000000 23 C : -0.042502233 0.021312862 0.000000000 24 C : 0.011274782 -0.069379555 -0.000000000 25 C : 0.044702484 -0.015400668 -0.000000000 26 C : -0.003809487 -0.062139030 0.000000000 27 C : -0.004195446 0.062753724 0.000000000 28 C : -0.046078692 0.009163964 0.000000000 29 C : 0.011231466 0.069485268 0.000000000 30 C : 0.046418161 -0.002933904 -0.000000000 31 C : -0.019814061 -0.060832177 -0.000000000 32 C : -0.046501214 -0.003075114 0.000000000 33 C : -0.025812931 -0.062874192 -0.000000000 34 C : 0.016672006 0.057093007 0.000000000 35 C : -0.006703095 -0.068039262 0.000000000 36 C : 0.029306642 0.045963224 0.000000000 37 C : 0.004893644 -0.061560007 -0.000000000 38 C : -0.034068254 -0.039404447 -0.000000000 39 C : 0.004888725 0.061515218 -0.000000000 40 C : 0.037941892 0.033386516 0.000000000 41 C : -0.006707900 0.068086589 -0.000000000 42 C : -0.040760095 -0.026996312 -0.000000000 43 C : 0.043220370 0.021071162 0.000000000 44 C : 0.016677846 -0.057167681 0.000000000 45 C : -0.044767774 -0.014998392 -0.000000000 46 C : -0.025497561 0.062417415 -0.000000000 47 C : 0.045866836 0.009043148 -0.000000000 48 C : 0.029283747 -0.045914681 0.000000000 49 C : 0.001345715 0.001231915 -0.000000000 50 C : -0.004644301 0.000018790 0.000000000 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 0.0000008942 Norm of the Cartesian gradient ... 0.3806591878 RMS gradient ... 0.0310806925 MAX gradient ... 0.0694852684 ------- TIMINGS ------- Total SCF gradient time .... 1.181 sec Densities .... 0.030 sec ( 2.5%) One electron gradient .... 0.068 sec ( 5.7%) RI-J Coulomb gradient .... 0.342 sec ( 28.9%) XC gradient .... 0.626 sec ( 53.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.464771129 Eh Current gradient norm .... 0.380659188 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.891685200 Lowest eigenvalues of augmented Hessian: -0.129724696 0.010499977 0.010587879 0.011419194 0.013023686 Length of the computed step .... 0.507641100 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.009496 iter: 5 x= -0.164971 g= 2.789316 f(x)= 0.287300 iter: 10 x= -0.467914 g= 0.209839 f(x)= 0.000003 The output lambda is .... -0.467914 (12 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0237170825 Transforming coordinates: Iter 0: RMS(Cart)= 0.0804386433 RMS(Int)= 0.0237309266 Iter 5: RMS(Cart)= 0.0000000470 RMS(Int)= 0.0000000084 done Storing new coordinates .... done The predicted energy change is .... -0.060447321 Previously predicted energy change .... -0.086489577 Actually observed energy change .... -0.098428111 Ratio of predicted to observed change .... 1.138034371 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0984281108 0.0000050000 NO RMS gradient 0.0209954282 0.0001000000 NO MAX gradient 0.0982811984 0.0003000000 NO RMS step 0.0237170825 0.0020000000 NO MAX step 0.1157850504 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0613 Max(Angles) 1.59 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3249 0.021375 -0.0138 1.3111 2. B(C 2,C 1) 1.2338 -0.026044 0.0130 1.2468 3. B(C 3,C 0) 1.2346 -0.026782 0.0136 1.2481 4. B(C 4,C 2) 1.3247 0.021821 -0.0141 1.3107 5. B(C 5,C 3) 1.3262 0.019920 -0.0127 1.3135 6. B(C 6,C 4) 1.2342 -0.026813 0.0134 1.2476 7. B(C 7,C 5) 1.2348 -0.026906 0.0136 1.2484 8. B(C 8,C 6) 1.3242 0.022893 -0.0147 1.3095 9. B(C 9,C 7) 1.3260 0.020374 -0.0129 1.3130 10. B(C 10,C 9) 1.2351 -0.027612 0.0140 1.2491 11. B(C 11,C 8) 1.2351 -0.028371 0.0141 1.2492 12. B(C 12,C 10) 1.3253 0.021427 -0.0135 1.3118 13. B(C 13,C 11) 1.3230 0.024991 -0.0159 1.3071 14. B(C 14,C 12) 1.2359 -0.028917 0.0146 1.2504 15. B(C 15,C 13) 1.2367 -0.030938 0.0152 1.2520 16. B(C 17,C 16) 1.3243 0.023567 -0.0150 1.3093 17. B(C 18,C 17) 1.2361 -0.029319 0.0146 1.2507 18. B(C 19,C 16) 1.2378 -0.031944 0.0157 1.2536 19. B(C 20,C 18) 1.3254 0.021570 -0.0139 1.3115 20. B(C 21,C 19) 1.3215 0.027516 -0.0171 1.3044 21. B(C 22,C 20) 1.2350 -0.027737 0.0139 1.2489 22. B(C 22,C 0) 20.4634 -0.000672 0.0002 20.4636 23. B(C 23,C 21) 1.2420 -0.036281 0.0171 1.2592 24. B(C 24,C 22) 1.3253 0.020921 -0.0137 1.3116 25. B(C 25,C 23) 1.3131 0.034283 -0.0191 1.2940 26. B(C 27,C 24) 1.2344 -0.026689 0.0132 1.2476 27. B(C 28,C 26) 1.3117 0.035466 -0.0198 1.2919 28. B(C 29,C 27) 1.3258 0.020240 -0.0133 1.3125 29. B(C 30,C 28) 1.2410 -0.035175 0.0166 1.2575 30. B(C 30,C 15) 1.3201 0.028894 -0.0179 1.3022 31. B(C 31,C 29) 1.2344 -0.026473 0.0131 1.2475 32. B(C 32,C 22) 13.8164 -0.003071 0.0036 13.8200 33. B(C 32,C 0) 18.2856 0.008139 -0.0095 18.2761 34. B(C 33,C 32) 1.3290 0.013551 -0.0096 1.3194 35. B(C 34,C 33) 1.2484 -0.047000 0.0213 1.2697 36. B(C 35,C 32) 1.2370 -0.030503 0.0148 1.2518 37. B(C 36,C 34) 1.3214 0.020979 -0.0125 1.3089 38. B(C 37,C 35) 1.3234 0.023817 -0.0152 1.3082 39. B(C 39,C 37) 1.2355 -0.028672 0.0141 1.2496 40. B(C 40,C 38) 1.3214 0.021000 -0.0126 1.3088 41. B(C 41,C 39) 1.3249 0.021770 -0.0141 1.3107 42. B(C 42,C 41) 1.2348 -0.027387 0.0136 1.2484 43. B(C 43,C 40) 1.2484 -0.047032 0.0213 1.2697 44. B(C 44,C 42) 1.3256 0.020694 -0.0135 1.3120 45. B(C 45,C 32) 10.2978 0.018778 -0.0207 10.2772 46. B(C 45,C 22) 19.6915 0.007431 -0.0084 19.6831 47. B(C 45,C 0) 10.8099 -0.003499 0.0030 10.8129 48. B(C 45,C 43) 1.3290 0.013583 -0.0097 1.3193 49. B(C 46,C 44) 1.2345 -0.026670 0.0132 1.2477 50. B(C 46,C 31) 1.3259 0.020175 -0.0132 1.3126 51. B(C 47,C 45) 1.2373 -0.030792 0.0153 1.2526 52. B(C 47,C 14) 1.3238 0.023465 -0.0146 1.3092 53. B(C 48,C 45) 19.2006 0.002130 -0.0028 19.1979 54. B(C 48,C 32) 19.2004 0.002286 -0.0027 19.1978 55. B(C 48,C 22) 10.9798 0.001066 -0.0016 10.9782 56. B(C 48,C 0) 13.9669 -0.002625 0.0028 13.9697 57. B(C 48,C 26) 1.3533 0.098281 -0.0613 1.2920 58. B(C 48,C 25) 1.3548 0.096534 -0.0600 1.2948 59. B(C 49,C 38) 1.3648 0.082383 -0.0523 1.3126 60. B(C 49,C 36) 1.3648 0.082401 -0.0523 1.3125 61. A(C 1,C 0,C 3) 172.18 0.004540 -0.58 171.60 62. A(C 0,C 1,C 2) 172.35 0.002149 -0.31 172.04 63. A(C 1,C 2,C 4) 172.48 0.000229 -0.09 172.39 64. A(C 0,C 3,C 5) 172.37 0.001520 -0.20 172.17 65. A(C 2,C 4,C 6) 172.59 -0.001201 0.08 172.67 66. A(C 3,C 5,C 7) 172.50 -0.000330 0.06 172.56 67. A(C 4,C 6,C 8) 172.68 -0.002549 0.23 172.91 68. A(C 5,C 7,C 9) 172.55 -0.001064 0.20 172.75 69. A(C 6,C 8,C 11) 172.72 -0.003013 0.29 173.01 70. A(C 7,C 9,C 10) 172.51 -0.000409 0.21 172.72 71. A(C 9,C 10,C 12) 172.42 0.001064 0.11 172.53 72. A(C 8,C 11,C 13) 172.75 -0.003585 0.36 173.11 73. A(C 10,C 12,C 14) 172.21 0.004272 -0.15 172.06 74. A(C 11,C 13,C 15) 172.73 -0.003092 0.31 173.04 75. A(C 12,C 14,C 47) 171.98 0.007936 -0.49 171.49 76. A(C 13,C 15,C 30) 172.71 -0.002984 0.30 173.01 77. A(C 17,C 16,C 19) 172.90 -0.005543 0.50 173.40 78. A(C 16,C 17,C 18) 172.78 -0.004006 0.36 173.14 79. A(C 17,C 18,C 20) 172.56 -0.000699 0.05 172.61 80. A(C 16,C 19,C 21) 172.97 -0.006592 0.59 173.55 81. A(C 18,C 20,C 22) 172.27 0.003343 -0.34 171.93 82. A(C 19,C 21,C 23) 172.89 -0.005391 0.47 173.36 83. A(C 20,C 22,C 24) 171.90 0.009062 -0.88 171.01 84. A(C 21,C 23,C 25) 172.88 -0.005340 0.43 173.30 85. A(C 22,C 24,C 27) 172.19 0.004402 -0.44 171.75 86. A(C 23,C 25,C 48) 172.21 0.003272 -0.27 171.94 87. A(C 28,C 26,C 48) 172.04 0.005558 -0.47 171.56 88. A(C 24,C 27,C 29) 172.39 0.001257 -0.14 172.26 89. A(C 26,C 28,C 30) 172.62 -0.001804 0.13 172.75 90. A(C 27,C 29,C 31) 172.56 -0.001235 0.11 172.67 91. A(C 15,C 30,C 28) 172.61 -0.001369 0.14 172.74 92. A(C 29,C 31,C 46) 172.65 -0.002643 0.26 172.92 93. A(C 33,C 32,C 35) 171.25 0.019821 -1.58 169.67 94. A(C 32,C 33,C 34) 172.55 -0.001434 0.05 172.61 95. A(C 33,C 34,C 36) 173.49 -0.015835 1.13 174.62 96. A(C 32,C 35,C 37) 171.58 0.014178 -1.08 170.50 97. A(C 34,C 36,C 49) 173.59 -0.016946 1.26 174.85 98. A(C 35,C 37,C 39) 171.93 0.008742 -0.61 171.32 99. A(C 40,C 38,C 49) 173.59 -0.017051 1.26 174.85 100. A(C 37,C 39,C 41) 172.18 0.004856 -0.28 171.90 101. A(C 38,C 40,C 43) 173.50 -0.016043 1.12 174.63 102. A(C 39,C 41,C 42) 172.42 0.001162 0.02 172.44 103. A(C 41,C 42,C 44) 172.55 -0.001024 0.20 172.75 104. A(C 40,C 43,C 45) 172.57 -0.001759 0.05 172.62 105. A(C 42,C 44,C 46) 172.66 -0.002664 0.32 172.97 106. A(C 43,C 45,C 47) 171.27 0.019377 -1.59 169.68 107. A(C 31,C 46,C 44) 172.69 -0.003091 0.33 173.02 108. A(C 14,C 47,C 45) 171.62 0.013415 -1.00 170.62 109. L(C 25,C 48,C 26,C 23, 2) 180.00 0.000000 0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 179.31 0.011552 -1.19 178.12 111. L(C 36,C 49,C 38,C 34, 2) 180.00 -0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 181.08 -0.013012 0.80 181.88 113. D(C 2,C 1,C 0,C 3) -0.00 -0.000000 -0.00 -0.00 114. D(C 4,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 115. D(C 5,C 3,C 0,C 1) 0.00 -0.000000 0.00 0.00 116. D(C 6,C 4,C 2,C 1) 0.00 -0.000000 0.00 0.00 117. D(C 7,C 5,C 3,C 0) -0.00 -0.000000 -0.00 -0.00 118. D(C 8,C 6,C 4,C 2) -0.00 -0.000000 -0.00 -0.00 119. D(C 9,C 7,C 5,C 3) 0.00 -0.000000 0.00 0.00 120. D(C 11,C 8,C 6,C 4) 0.00 -0.000000 0.00 0.00 121. D(C 10,C 9,C 7,C 5) -0.00 -0.000000 -0.00 -0.00 122. D(C 12,C 10,C 9,C 7) -0.00 -0.000000 -0.00 -0.00 123. D(C 13,C 11,C 8,C 6) 0.00 -0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 0.00 0.00 125. D(C 15,C 13,C 11,C 8) 0.00 -0.000000 -0.00 -0.00 126. D(C 47,C 14,C 12,C 10) -0.00 0.000000 -0.00 -0.00 127. D(C 30,C 15,C 13,C 11) -0.00 -0.000000 0.00 -0.00 128. D(C 18,C 17,C 16,C 19) -0.00 -0.000000 0.00 -0.00 129. D(C 20,C 18,C 17,C 16) 0.00 -0.000000 -0.00 0.00 130. D(C 21,C 19,C 16,C 17) 0.00 -0.000000 0.00 0.00 131. D(C 22,C 20,C 18,C 17) 0.00 0.000000 0.00 0.00 132. D(C 23,C 21,C 19,C 16) -0.00 -0.000000 0.00 -0.00 133. D(C 24,C 22,C 20,C 18) -0.00 -0.000000 -0.00 -0.00 134. D(C 25,C 23,C 21,C 19) -0.00 -0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) 0.00 0.000000 0.00 0.00 136. D(C 48,C 25,C 23,C 21) 0.00 -0.000000 0.00 0.00 137. D(C 28,C 26,C 25,C 23) -0.00 -0.000000 -0.00 -0.00 138. D(C 29,C 27,C 24,C 22) -0.00 0.000000 -0.00 -0.00 139. D(C 30,C 28,C 26,C 48) 0.00 -0.000000 0.00 0.00 140. D(C 31,C 29,C 27,C 24) 0.00 0.000000 0.00 0.00 141. D(C 15,C 30,C 28,C 26) -0.00 -0.000000 -0.00 -0.00 142. D(C 28,C 30,C 15,C 13) 0.00 -0.000000 -0.00 0.00 143. D(C 46,C 31,C 29,C 27) -0.00 0.000000 -0.00 -0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) 0.00 0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 0.000000 0.00 0.00 147. D(C 49,C 36,C 34,C 33) 0.00 0.000000 -0.00 0.00 148. D(C 39,C 37,C 35,C 32) -0.00 -0.000000 -0.00 -0.00 149. D(C 40,C 38,C 36,C 34) -0.00 0.000000 -0.00 -0.00 150. D(C 41,C 39,C 37,C 35) 0.00 -0.000000 0.00 0.00 151. D(C 43,C 40,C 38,C 49) -0.00 0.000000 0.00 0.00 152. D(C 42,C 41,C 39,C 37) -0.00 -0.000000 -0.00 -0.00 153. D(C 44,C 42,C 41,C 39) 0.00 -0.000000 0.00 0.00 154. D(C 45,C 43,C 40,C 38) -0.00 0.000000 -0.00 -0.00 155. D(C 46,C 44,C 42,C 41) -0.00 -0.000000 0.00 -0.00 156. D(C 47,C 45,C 43,C 40) 0.00 0.000000 0.00 0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) 0.00 0.000000 -0.00 0.00 159. D(C 14,C 47,C 45,C 43) -0.00 0.000000 -0.00 -0.00 160. D(C 45,C 47,C 14,C 12) 0.00 0.000000 -0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.238 %) Internal coordinates : 0.000 s ( 0.581 %) B/P matrices and projection : 0.005 s (41.607 %) Hessian update/contruction : 0.001 s ( 5.536 %) Making the step : 0.004 s (35.842 %) Converting the step to Cartesian: 0.000 s ( 2.553 %) Storing new data : 0.000 s ( 0.326 %) Checking convergence : 0.000 s ( 0.819 %) Final printing : 0.001 s (12.472 %) Total time : 0.011 s Time for energy+gradient : 131.778 s Time for complete geometry iter : 144.965 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.604768 10.566114 0.000000 C -1.900472 10.365620 0.000000 C -3.094324 10.005871 0.000000 C 0.643548 10.574177 0.000000 C -4.288182 9.464802 -0.000000 C 1.946109 10.403551 0.000000 C -5.349676 8.809051 -0.000000 C 3.152836 10.082722 0.000000 C -6.370495 7.988685 -0.000000 C 4.369450 9.588236 0.000000 C 5.458062 8.975189 0.000000 C -7.242112 7.093663 -0.000000 C 6.507938 8.188333 0.000000 C -8.035422 6.054724 -0.000000 C 7.395280 7.307003 0.000000 C -8.669348 4.975008 -0.000000 C -8.027617 -6.071692 0.000000 C -7.260593 -7.133015 0.000000 C -6.412318 -8.052325 0.000000 C -8.640841 -4.978140 0.000000 C -5.406281 -8.893984 0.000000 C -9.147668 -3.776012 0.000000 C -4.345051 -9.552808 0.000000 C -9.499873 -2.566886 -0.000000 C -3.135855 -10.061267 0.000000 C -9.714534 -1.290666 -0.000000 C -9.737595 1.295859 -0.000000 C -1.928098 -10.374466 0.000000 C -9.537451 2.572270 -0.000000 C -0.624690 -10.529785 0.000000 C -9.187187 3.780108 -0.000000 C 0.622863 -10.518473 0.000000 C 8.749611 -5.134133 -0.000000 C 9.130782 -3.869905 -0.000000 C 9.338042 -2.616115 -0.000000 C 8.177115 -6.247409 -0.000000 C 9.431092 -1.309423 -0.000000 C 7.393704 -7.295222 -0.000000 C 9.431041 1.317590 -0.000000 C 6.502145 -8.171024 -0.000000 C 9.337944 2.624257 -0.000000 C 5.446509 -8.948221 -0.000000 C 4.352397 -9.549619 -0.000000 C 9.130655 3.878056 0.000000 C 3.131982 -10.031735 -0.000000 C 8.749570 5.142270 -0.000000 C 1.924148 -10.345198 0.000000 C 8.176896 6.256439 0.000000 C -9.747751 0.003849 -0.000000 C 9.408485 0.004074 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.142846 19.967062 0.000000 1 C 6.0000 0 12.011 -3.591372 19.588183 0.000000 2 C 6.0000 0 12.011 -5.847424 18.908356 0.000000 3 C 6.0000 0 12.011 1.216129 19.982298 0.000000 4 C 6.0000 0 12.011 -8.103490 17.885883 -0.000000 5 C 6.0000 0 12.011 3.677613 19.659862 0.000000 6 C 6.0000 0 12.011 -10.109422 16.646693 -0.000000 7 C 6.0000 0 12.011 5.957996 19.053584 0.000000 8 C 6.0000 0 12.011 -12.038492 15.096428 -0.000000 9 C 6.0000 0 12.011 8.257064 18.119141 0.000000 10 C 6.0000 0 12.011 10.314242 16.960649 0.000000 11 C 6.0000 0 12.011 -13.685608 13.405081 -0.000000 12 C 6.0000 0 12.011 12.298221 15.473706 0.000000 13 C 6.0000 0 12.011 -15.184747 11.441771 -0.000000 14 C 6.0000 0 12.011 13.975053 13.808235 0.000000 15 C 6.0000 0 12.011 -16.382693 9.401403 -0.000000 16 C 6.0000 0 12.011 -15.169998 -11.473835 0.000000 17 C 6.0000 0 12.011 -13.720532 -13.479445 0.000000 18 C 6.0000 0 12.011 -12.117525 -15.216688 0.000000 19 C 6.0000 0 12.011 -16.328824 -9.407322 0.000000 20 C 6.0000 0 12.011 -10.216391 -16.807194 0.000000 21 C 6.0000 0 12.011 -17.286587 -7.135629 0.000000 22 C 6.0000 0 12.011 -8.210956 -18.052190 0.000000 23 C 6.0000 0 12.011 -17.952159 -4.850711 -0.000000 24 C 6.0000 0 12.011 -5.925908 -19.013039 0.000000 25 C 6.0000 0 12.011 -18.357809 -2.439005 -0.000000 26 C 6.0000 0 12.011 -18.401388 2.448818 -0.000000 27 C 6.0000 0 12.011 -3.643578 -19.604899 0.000000 28 C 6.0000 0 12.011 -18.023171 4.860887 -0.000000 29 C 6.0000 0 12.011 -1.180494 -19.898411 0.000000 30 C 6.0000 0 12.011 -17.361268 7.143369 -0.000000 31 C 6.0000 0 12.011 1.177041 -19.877033 0.000000 32 C 6.0000 0 12.011 16.534368 -9.702106 -0.000000 33 C 6.0000 0 12.011 17.254676 -7.313060 -0.000000 34 C 6.0000 0 12.011 17.646343 -4.943741 -0.000000 35 C 6.0000 0 12.011 15.452508 -11.805891 -0.000000 36 C 6.0000 0 12.011 17.822182 -2.474451 -0.000000 37 C 6.0000 0 12.011 13.972075 -13.785972 -0.000000 38 C 6.0000 0 12.011 17.822085 2.489885 -0.000000 39 C 6.0000 0 12.011 12.287273 -15.440997 -0.000000 40 C 6.0000 0 12.011 17.646156 4.959127 -0.000000 41 C 6.0000 0 12.011 10.292411 -16.909688 -0.000000 42 C 6.0000 0 12.011 8.224839 -18.046165 -0.000000 43 C 6.0000 0 12.011 17.254438 7.328464 0.000000 44 C 6.0000 0 12.011 5.918588 -18.957231 -0.000000 45 C 6.0000 0 12.011 16.534292 9.717482 -0.000000 46 C 6.0000 0 12.011 3.636112 -19.549591 0.000000 47 C 6.0000 0 12.011 15.452094 11.822956 0.000000 48 C 6.0000 0 12.011 -18.420580 0.007274 -0.000000 49 C 6.0000 0 12.011 17.779460 0.007699 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.311123911176 0.00000000 0.00000000 C 2 1 0 1.246876532354 172.02666453 0.00000000 C 1 2 3 1.248342049161 171.57402119 0.00000000 C 3 2 1 1.310745507956 172.38884571 0.00000000 C 4 1 2 1.313689057098 172.16711653 0.00000000 C 5 3 2 1.247708955976 172.67431493 0.00000000 C 6 4 1 1.248647452477 172.57418528 0.00000000 C 7 5 3 1.309607776986 172.91968571 0.00000000 C 8 6 4 1.313265858786 172.76962931 0.00000000 C 10 8 6 1.249360685621 172.73313918 0.00000000 C 9 7 5 1.249311873353 173.02747757 0.00000000 C 11 10 8 1.312015180504 172.53521524 0.00000000 C 12 9 7 1.307185798094 173.12358247 0.00000000 C 13 11 10 1.250646485890 172.04540160 0.00000000 C 14 12 9 1.252057870125 173.05364247 0.00000000 C 16 14 12 11.065324541667 146.25711289 0.00000000 C 17 16 14 1.309478141332 147.46885560 0.00000000 C 18 17 16 1.250879838517 173.15718902 0.00000000 C 17 16 14 1.253754128474 25.95739930 179.99999915 C 19 18 17 1.311678498851 172.61484016 0.00000000 C 20 17 16 1.304601230000 173.57854637 0.00000000 C 21 19 18 1.249103125163 171.91629351 0.00000000 C 22 20 17 1.259379106954 173.37960322 0.00000000 C 23 21 19 1.311748517820 170.97398645 0.00000000 C 24 22 20 1.294146905819 173.30754027 0.00000000 C 26 24 22 2.586627771166 170.96302023 0.00000000 C 25 23 21 1.247706135013 171.73141900 0.00000000 C 27 26 24 1.292007703774 170.57765220 0.00000000 C 28 25 23 1.312629595768 172.25770636 0.00000000 C 29 27 26 1.257599535485 172.73975107 0.00000000 C 30 28 25 1.247604821765 172.68489453 0.00000000 C 32 30 28 9.748596835706 146.99325278 0.00000000 C 33 32 30 1.320441351548 140.30457256 0.00000000 C 34 33 32 1.270804999682 172.60824496 0.00000000 C 33 32 30 1.251851833082 29.25946229 180.00000000 C 35 34 33 1.310001055171 174.68664112 0.00000000 C 36 33 32 1.308299297691 170.43015448 0.00000000 C 37 35 34 2.627013199731 175.92570890 0.00000000 C 38 36 33 1.249761997663 171.27328831 0.00000000 C 39 37 35 1.309979111179 175.92578204 0.00000000 C 40 38 36 1.310878590734 171.87267785 0.00000000 C 42 40 38 1.248503396313 172.43429836 0.00000000 C 41 39 37 1.270818715574 174.68762740 0.00000000 C 43 42 40 1.312192551731 172.75993457 0.00000000 C 44 41 39 1.320402580743 172.61279385 0.00000000 C 45 43 42 1.247847098095 172.99263106 0.00000000 C 46 44 41 1.252728330829 169.57209998 0.00000000 C 27 26 24 1.292049505923 0.96119445 180.00000000 C 37 35 34 1.313691416123 174.94077201 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.477665119758 0.00000000 0.00000000 C 2 1 0 2.356255168962 172.02666453 0.00000000 C 1 2 3 2.359024594373 171.57402119 0.00000000 C 3 2 1 2.476950041304 172.38884571 0.00000000 C 4 1 2 2.482512543044 172.16711653 0.00000000 C 5 3 2 2.357828221636 172.67431493 0.00000000 C 6 4 1 2.359601722999 172.57418528 0.00000000 C 7 5 3 2.474800041357 172.91968571 0.00000000 C 8 6 4 2.481712814134 172.76962931 0.00000000 C 10 8 6 2.360949538311 172.73313918 0.00000000 C 9 7 5 2.360857296494 173.02747757 0.00000000 C 11 10 8 2.479349374699 172.53521524 0.00000000 C 12 9 7 2.470223164549 173.12358247 0.00000000 C 13 11 10 2.363379348684 172.04540160 0.00000000 C 14 12 9 2.366046478358 173.05364247 0.00000000 C 16 14 12 20.910432966708 146.25711289 0.00000000 C 17 16 14 2.474555065473 147.46885560 0.00000000 C 18 17 16 2.363820321240 173.15718902 0.00000000 C 17 16 14 2.369251942089 25.95739930 179.99999915 C 19 18 17 2.478713138581 172.61484016 0.00000000 C 20 17 16 2.465339038676 173.57854637 0.00000000 C 21 19 18 2.360462819584 171.91629351 0.00000000 C 22 20 17 2.379881610926 173.37960322 0.00000000 C 23 21 19 2.478845455256 170.97398645 0.00000000 C 24 22 20 2.445583229059 173.30754027 0.00000000 C 26 24 22 4.888018097898 170.96302023 0.00000000 C 25 23 21 2.357822890788 171.73141900 0.00000000 C 27 26 24 2.441540723050 170.57765220 0.00000000 C 28 25 23 2.480510451282 172.25770636 0.00000000 C 29 27 26 2.376518708212 172.73975107 0.00000000 C 30 28 25 2.357631436495 172.68489453 0.00000000 C 32 30 28 18.422178209495 146.99325278 0.00000000 C 33 32 30 2.495272530331 140.30457256 0.00000000 C 34 33 32 2.401473419017 172.60824496 0.00000000 C 33 32 30 2.365657124772 29.25946229 180.00000000 C 35 34 33 2.475543229421 174.68664112 0.00000000 C 36 33 32 2.472327373837 170.43015448 0.00000000 C 37 35 34 4.964335497688 175.92570890 0.00000000 C 38 36 33 2.361707908165 171.27328831 0.00000000 C 39 37 35 2.475501761286 175.92578204 0.00000000 C 40 38 36 2.477201531307 171.87267785 0.00000000 C 42 40 38 2.359329496303 172.43429836 0.00000000 C 41 39 37 2.401499338296 174.68762740 0.00000000 C 43 42 40 2.479684557743 172.75993457 0.00000000 C 44 41 39 2.495199264127 172.61279385 0.00000000 C 45 43 42 2.358089272407 172.99263106 0.00000000 C 46 44 41 2.367313465471 169.57209998 0.00000000 C 27 26 24 2.441619717663 0.96119445 180.00000000 C 37 35 34 2.482517000955 174.94077201 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27047 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66009 la=0 lb=0: 7695 shell pairs la=1 lb=0: 10734 shell pairs la=1 lb=1: 3804 shell pairs la=2 lb=0: 2626 shell pairs la=2 lb=1: 1938 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.30 MB left = 7457.70 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2996.638195259820 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.390e-08 Time for diagonalization ... 0.179 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.373e-06 Time for construction of square roots ... 0.144 sec Total time needed ... 0.338 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303114 Total number of batches ... 4751 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.6 sec Maximum memory used throughout the entire GUESS-calculation: 73.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.4519102019148704 0.00e+00 6.60e-03 2.18e-02 5.95e-02 0.700 1.3 Warning: op=0 Small HOMO/LUMO gap ( 0.019) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.4678409380867379 -1.59e-02 5.43e-03 1.47e-02 4.20e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1903.4794309971412076 -1.16e-02 4.47e-03 1.17e-02 2.94e-02 0.700 1.4 4 -1903.4873770899057490 -7.95e-03 1.09e-02 2.63e-02 2.06e-02 0.000 2.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1903.5062840617420079 -1.89e-02 5.53e-04 2.03e-03 1.26e-03 2.0 *** Restarting incremental Fock matrix formation *** 6 -1903.5063737839755049 -8.97e-05 7.75e-04 3.07e-03 1.69e-03 1.1 7 -1903.5062580082385466 1.16e-04 4.66e-04 1.36e-03 2.72e-03 1.1 8 -1903.5065267183426840 -2.69e-04 3.76e-04 1.16e-03 3.18e-04 1.1 9 -1903.5065242508899246 2.47e-06 2.01e-04 7.73e-04 3.42e-04 1.2 10 -1903.5065454104096716 -2.12e-05 9.60e-05 3.32e-04 1.28e-04 1.4 11 -1903.5065425135153419 2.90e-06 6.66e-05 2.40e-04 1.98e-04 1.2 12 -1903.5065463730188640 -3.86e-06 3.00e-05 1.17e-04 3.04e-05 1.3 13 -1903.5065461127669550 2.60e-07 2.02e-05 8.27e-05 4.76e-05 1.3 14 -1903.5065464997023810 -3.87e-07 1.08e-05 3.71e-05 1.78e-05 1.4 15 -1903.5065464540493849 4.57e-08 7.37e-06 2.33e-05 3.96e-05 1.7 16 -1903.5065465122543173 -5.82e-08 3.74e-06 1.49e-05 4.58e-06 1.5 17 -1903.5065465083880554 3.87e-09 2.48e-06 1.10e-05 5.28e-06 1.5 18 -1903.5065465141269669 -5.74e-09 1.28e-06 4.28e-06 2.32e-06 2.1 19 -1903.5065465140678498 5.91e-11 7.90e-07 2.04e-06 2.92e-06 1.6 20 -1903.5065465146053612 -5.38e-10 9.42e-07 2.58e-06 1.08e-06 1.7 21 -1903.5065465146644783 -5.91e-11 6.68e-07 1.38e-06 1.03e-06 2.0 22 -1903.5065465147972645 -1.33e-10 4.26e-07 1.38e-06 6.03e-07 1.7 23 -1903.5065465147945361 2.73e-12 2.16e-07 9.69e-07 4.29e-07 1.7 24 -1903.5065465148254589 -3.09e-11 1.41e-07 4.35e-07 1.01e-07 1.9 25 -1903.5065465148145449 1.09e-11 7.86e-08 2.40e-07 1.27e-07 2.4 *** Restarting incremental Fock matrix formation *** 26 -1903.5065465148236399 -9.09e-12 9.77e-08 3.10e-07 5.38e-08 2.0 27 -1903.5065465148354633 -1.18e-11 4.96e-08 1.85e-07 6.88e-08 1.9 28 -1903.5065465148336443 1.82e-12 5.42e-08 1.01e-07 1.59e-08 2.0 29 -1903.5065465148318253 1.82e-12 2.66e-08 6.03e-08 2.60e-08 2.1 30 -1903.5065465148363728 -4.55e-12 1.23e-08 2.44e-08 2.29e-09 2.2 31 -1903.5065465148272779 9.09e-12 4.11e-09 1.05e-08 2.41e-09 2.1 32 -1903.5065465148309158 -3.64e-12 4.54e-09 1.01e-08 1.71e-09 2.2 33 -1903.5065465148218209 9.09e-12 3.57e-09 5.96e-09 1.45e-09 2.3 34 -1903.5065465148254589 -3.64e-12 3.38e-09 5.65e-09 1.04e-09 2.4 35 -1903.5065465148209114 4.55e-12 0.00e+00 0.00e+00 9.99e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 36 -1903.5065465148209114 0.00e+00 0.00e+00 0.00e+00 9.99e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 36 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.50654651482091 Eh -51797.04644 eV Components: Nuclear Repulsion : 2996.63819525982035 Eh 81542.67084 eV Electronic Energy : -4900.14474177464126 Eh -133339.71728 eV One Electron Energy: -8510.24065584502750 Eh -231575.42131 eV Two Electron Energy: 3610.09591407038624 Eh 98235.70403 eV Virial components: Potential Energy : -3797.94780109018029 Eh -103347.41375 eV Kinetic Energy : 1894.44125457535915 Eh 51550.36731 eV Virial Ratio : 2.00478520614855 DFT components: N(Alpha) : 150.000008495694 electrons N(Beta) : 150.000008495694 electrons N(Total) : 300.000016991388 electrons E(X) : -259.260673867024 Eh E(C) : -9.775088358117 Eh E(XC) : -269.035762225141 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 1.2641e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9867e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 13 sec Finished LeanSCF after 73.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 59.6 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 56.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018969867 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002601754 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.522914627229 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001899 0.000026239 -0.000000000 2 C : -0.000005663 0.000025437 0.000000000 3 C : -0.000008741 0.000023786 0.000000000 4 C : 0.000001596 0.000025781 0.000000000 5 C : -0.000011602 0.000021626 -0.000000000 6 C : 0.000005105 0.000024591 -0.000000000 7 C : -0.000013689 0.000019471 0.000000000 8 C : 0.000007878 0.000023383 0.000000000 9 C : -0.000015721 0.000017295 0.000000000 10 C : 0.000010814 0.000022364 0.000000000 11 C : 0.000013794 0.000021569 0.000000000 12 C : -0.000017411 0.000015216 0.000000000 13 C : 0.000017760 0.000020390 0.000000000 14 C : -0.000019285 0.000012936 0.000000000 15 C : 0.000021812 0.000018258 0.000000000 16 C : -0.000020958 0.000010247 0.000000000 17 C : -0.000018912 -0.000011922 0.000000000 18 C : -0.000018138 -0.000014778 0.000000000 19 C : -0.000017248 -0.000018013 0.000000000 20 C : -0.000019712 -0.000009216 0.000000000 21 C : -0.000015343 -0.000021493 0.000000000 22 C : -0.000020649 -0.000006634 0.000000000 23 C : -0.000012632 -0.000024260 0.000000000 24 C : -0.000020784 -0.000004614 -0.000000000 25 C : -0.000008647 -0.000025487 0.000000000 26 C : -0.000020783 -0.000002729 -0.000000000 27 C : -0.000021783 0.000002323 -0.000000000 28 C : -0.000004835 -0.000025474 0.000000000 29 C : -0.000022397 0.000004623 -0.000000000 30 C : -0.000001106 -0.000024705 -0.000000000 31 C : -0.000022353 0.000007209 -0.000000000 32 C : 0.000001772 -0.000023830 0.000000000 33 C : 0.000026682 -0.000009780 -0.000000000 34 C : 0.000023739 -0.000004361 0.000000000 35 C : 0.000018300 -0.000000990 -0.000000000 36 C : 0.000025670 -0.000014897 0.000000000 37 C : 0.000013078 -0.000000091 -0.000000000 38 C : 0.000022128 -0.000018611 -0.000000000 39 C : 0.000013059 0.000000115 -0.000000000 40 C : 0.000017902 -0.000020813 0.000000000 41 C : 0.000018239 0.000001044 -0.000000000 42 C : 0.000013639 -0.000021864 -0.000000000 43 C : 0.000010362 -0.000022255 -0.000000000 44 C : 0.000023607 0.000004402 0.000000000 45 C : 0.000007239 -0.000022591 -0.000000000 46 C : 0.000026457 0.000009730 -0.000000000 47 C : 0.000004673 -0.000023057 -0.000000000 48 C : 0.000025352 0.000014702 -0.000000000 49 C : -0.000019034 -0.000000270 -0.000000000 50 C : 0.000008667 0.000000001 0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0001705099 RMS gradient ... 0.0000139221 MAX gradient ... 0.0000266823 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.029754222 0.003432550 -0.000000000 2 C : -0.032177279 -0.007057728 0.000000000 3 C : 0.031215132 0.012029925 0.000000000 4 C : -0.032996620 0.002715601 0.000000000 5 C : -0.029549514 -0.015715602 -0.000000000 6 C : 0.032073968 -0.005917043 -0.000000000 7 C : 0.027505176 0.019956002 0.000000000 8 C : -0.030957749 0.010976000 0.000000000 9 C : -0.025290784 -0.022987387 0.000000000 10 C : 0.029868751 -0.013934975 0.000000000 11 C : -0.027261545 0.018520067 -0.000000000 12 C : 0.022172608 0.026416374 -0.000000000 13 C : 0.025510669 -0.021504630 0.000000000 14 C : -0.019241080 -0.028776537 -0.000000000 15 C : -0.021096000 0.025172758 0.000000000 16 C : 0.014952479 0.030635811 0.000000000 17 C : -0.018645978 0.028909679 -0.000000000 18 C : 0.021201541 -0.027124185 0.000000000 19 C : -0.024563718 0.023189395 0.000000000 20 C : 0.014314181 -0.031008061 0.000000000 21 C : 0.027036288 -0.020775205 -0.000000000 22 C : -0.010917988 0.031205688 -0.000000000 23 C : -0.029013353 0.013613189 0.000000000 24 C : 0.004670512 -0.028806421 -0.000000000 25 C : 0.030838021 -0.011079389 -0.000000000 26 C : -0.003330774 -0.012386763 0.000000000 27 C : -0.003309722 0.012206143 0.000000000 28 C : -0.032519294 0.005815459 0.000000000 29 C : 0.004646941 0.028396662 0.000000000 30 C : 0.032566613 -0.002120887 -0.000000000 31 C : -0.010735888 -0.031099881 -0.000000000 32 C : -0.032687671 -0.002702160 0.000000000 33 C : -0.015475740 -0.050930507 -0.000000000 34 C : 0.008846628 0.029121724 0.000000000 35 C : -0.000388436 -0.029895156 -0.000000000 36 C : 0.018129853 0.027667899 0.000000000 37 C : 0.004100130 -0.016575930 -0.000000000 38 C : -0.021343427 -0.024997955 -0.000000000 39 C : 0.004102365 0.016500542 -0.000000000 40 C : 0.025606235 0.021482526 0.000000000 41 C : -0.000405649 0.029988202 -0.000000000 42 C : -0.027543060 -0.018133205 -0.000000000 43 C : 0.030066482 0.013800307 0.000000000 44 C : 0.008895262 -0.029234483 0.000000000 45 C : -0.031029348 -0.010555845 -0.000000000 46 C : -0.014788273 0.049748080 -0.000000000 47 C : 0.032154650 0.005960910 -0.000000000 48 C : 0.018330048 -0.027670217 0.000000000 49 C : 0.002904399 0.003491698 -0.000000000 50 C : -0.006194266 0.000036964 0.000000000 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000699061 Norm of the Cartesian gradient ... 0.2271296774 RMS gradient ... 0.0185450605 MAX gradient ... 0.0509305069 ------- TIMINGS ------- Total SCF gradient time .... 1.192 sec Densities .... 0.032 sec ( 2.7%) One electron gradient .... 0.066 sec ( 5.5%) RI-J Coulomb gradient .... 0.343 sec ( 28.8%) XC gradient .... 0.634 sec ( 53.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.522914627 Eh Current gradient norm .... 0.227129677 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.932254369 Lowest eigenvalues of augmented Hessian: -0.041059514 0.010506504 0.010588493 0.011419194 0.013023686 Length of the computed step .... 0.388095287 The final length of the internal step .... 0.388095287 Converting the step to Cartesian space: Initial RMS(Int)= 0.0306816264 Transforming coordinates: Iter 0: RMS(Cart)= 0.0729914474 RMS(Int)= 0.0306627471 done Storing new coordinates .... done The predicted energy change is .... -0.023621907 Previously predicted energy change .... -0.060447321 Actually observed energy change .... -0.058143498 Ratio of predicted to observed change .... 0.961887104 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0581434982 0.0000050000 NO RMS gradient 0.0102855482 0.0001000000 NO MAX gradient 0.0285140106 0.0003000000 NO RMS step 0.0306816264 0.0020000000 NO MAX step 0.2215182242 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.1172 Max(Angles) 1.82 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3111 0.017185 -0.0205 1.2906 2. B(C 2,C 1) 1.2469 -0.015925 0.0151 1.2620 3. B(C 3,C 0) 1.2483 -0.015890 0.0147 1.2631 4. B(C 4,C 2) 1.3107 0.017537 -0.0209 1.2899 5. B(C 5,C 3) 1.3137 0.017145 -0.0211 1.2926 6. B(C 6,C 4) 1.2477 -0.016053 0.0153 1.2630 7. B(C 7,C 5) 1.2486 -0.015614 0.0146 1.2632 8. B(C 8,C 6) 1.3096 0.017954 -0.0213 1.2883 9. B(C 9,C 7) 1.3133 0.017266 -0.0212 1.2921 10. B(C 10,C 9) 1.2494 -0.015731 0.0148 1.2641 11. B(C 11,C 8) 1.2493 -0.016310 0.0156 1.2650 12. B(C 12,C 10) 1.3120 0.017371 -0.0212 1.2908 13. B(C 13,C 11) 1.3072 0.018230 -0.0217 1.2855 14. B(C 14,C 12) 1.2506 -0.015929 0.0151 1.2657 15. B(C 15,C 13) 1.2521 -0.016447 0.0159 1.2680 16. B(C 17,C 16) 1.3095 0.018754 -0.0225 1.2870 17. B(C 18,C 17) 1.2509 -0.015653 0.0151 1.2660 18. B(C 19,C 16) 1.2538 -0.015741 0.0154 1.2691 19. B(C 20,C 18) 1.3117 0.018311 -0.0219 1.2898 20. B(C 21,C 19) 1.3046 0.018453 -0.0221 1.2825 21. B(C 22,C 20) 1.2491 -0.015675 0.0150 1.2641 22. B(C 22,C 0) 20.4636 -0.000763 0.0007 20.4644 23. B(C 23,C 21) 1.2594 -0.014652 0.0147 1.2741 24. B(C 24,C 22) 1.3117 0.017098 -0.0211 1.2907 25. B(C 25,C 23) 1.2941 0.014619 -0.0170 1.2771 26. B(C 27,C 24) 1.2477 -0.015923 0.0146 1.2624 27. B(C 28,C 26) 1.2920 0.013644 -0.0157 1.2763 28. B(C 29,C 27) 1.3126 0.017076 -0.0211 1.2916 29. B(C 30,C 28) 1.2576 -0.015228 0.0152 1.2728 30. B(C 30,C 15) 1.3023 0.017723 -0.0210 1.2813 31. B(C 31,C 29) 1.2476 -0.015699 0.0145 1.2621 32. B(C 32,C 22) 13.8201 -0.003119 0.0230 13.8430 33. B(C 32,C 0) 18.2757 0.008075 -0.0539 18.2219 34. B(C 33,C 32) 1.3204 0.013369 -0.0214 1.2990 35. B(C 34,C 33) 1.2708 -0.017668 0.0143 1.2851 36. B(C 35,C 32) 1.2519 -0.015805 0.0150 1.2669 37. B(C 36,C 34) 1.3100 0.011929 -0.0197 1.2903 38. B(C 37,C 35) 1.3083 0.017090 -0.0208 1.2875 39. B(C 39,C 37) 1.2498 -0.016070 0.0151 1.2648 40. B(C 40,C 38) 1.3100 0.011970 -0.0198 1.2902 41. B(C 41,C 39) 1.3109 0.017287 -0.0212 1.2897 42. B(C 42,C 41) 1.2485 -0.015863 0.0147 1.2632 43. B(C 43,C 40) 1.2708 -0.017719 0.0144 1.2852 44. B(C 44,C 42) 1.3122 0.017220 -0.0212 1.2910 45. B(C 45,C 32) 10.2764 0.018250 -0.1172 10.1592 46. B(C 45,C 22) 19.6828 0.007149 -0.0450 19.6378 47. B(C 45,C 0) 10.8130 -0.003086 0.0188 10.8319 48. B(C 45,C 43) 1.3204 0.013443 -0.0215 1.2989 49. B(C 46,C 44) 1.2478 -0.015644 0.0144 1.2623 50. B(C 46,C 31) 1.3128 0.017123 -0.0211 1.2917 51. B(C 47,C 45) 1.2527 -0.015741 0.0151 1.2679 52. B(C 47,C 14) 1.3094 0.017212 -0.0209 1.2885 53. B(C 48,C 45) 19.1978 0.002081 -0.0133 19.1845 54. B(C 48,C 32) 19.1977 0.001910 -0.0111 19.1866 55. B(C 48,C 22) 10.9781 0.000547 -0.0052 10.9729 56. B(C 48,C 0) 13.9698 -0.002495 0.0126 13.9824 57. B(C 48,C 26) 1.2920 0.025902 -0.0286 1.2635 58. B(C 48,C 25) 1.2949 0.027022 -0.0308 1.2641 59. B(C 49,C 38) 1.3137 0.028477 -0.0430 1.2707 60. B(C 49,C 36) 1.3137 0.028514 -0.0431 1.2706 61. A(C 1,C 0,C 3) 171.57 0.003967 -0.90 170.68 62. A(C 0,C 1,C 2) 172.03 0.002192 -0.53 171.50 63. A(C 1,C 2,C 4) 172.39 0.000855 -0.25 172.14 64. A(C 0,C 3,C 5) 172.17 0.000799 -0.32 171.84 65. A(C 2,C 4,C 6) 172.67 -0.000089 -0.04 172.64 66. A(C 3,C 5,C 7) 172.57 -0.001082 0.06 172.64 67. A(C 4,C 6,C 8) 172.92 -0.001160 0.18 173.10 68. A(C 5,C 7,C 9) 172.77 -0.002131 0.33 173.10 69. A(C 6,C 8,C 11) 173.03 -0.001522 0.28 173.31 70. A(C 7,C 9,C 10) 172.73 -0.002042 0.45 173.18 71. A(C 9,C 10,C 12) 172.54 -0.001179 0.44 172.98 72. A(C 8,C 11,C 13) 173.12 -0.002098 0.40 173.53 73. A(C 10,C 12,C 14) 172.05 0.000994 0.26 172.30 74. A(C 11,C 13,C 15) 173.05 -0.001803 0.37 173.42 75. A(C 12,C 14,C 47) 171.45 0.003792 -0.03 171.42 76. A(C 13,C 15,C 30) 173.01 -0.001953 0.40 173.41 77. A(C 17,C 16,C 19) 173.43 -0.002775 0.41 173.84 78. A(C 16,C 17,C 18) 173.16 -0.001987 0.30 173.45 79. A(C 17,C 18,C 20) 172.61 0.000127 -0.04 172.57 80. A(C 16,C 19,C 21) 173.58 -0.003581 0.54 174.12 81. A(C 18,C 20,C 22) 171.92 0.002295 -0.38 171.54 82. A(C 19,C 21,C 23) 173.38 -0.002893 0.43 173.81 83. A(C 20,C 22,C 24) 170.97 0.006264 -1.03 169.95 84. A(C 21,C 23,C 25) 173.31 -0.003119 0.47 173.78 85. A(C 22,C 24,C 27) 171.73 0.002619 -0.50 171.24 86. A(C 23,C 25,C 48) 171.92 0.001248 -0.19 171.73 87. A(C 28,C 26,C 48) 171.54 0.002338 -0.31 171.23 88. A(C 24,C 27,C 29) 172.26 0.000426 -0.18 172.08 89. A(C 26,C 28,C 30) 172.74 -0.001425 0.29 173.03 90. A(C 27,C 29,C 31) 172.68 -0.001319 0.09 172.78 91. A(C 15,C 30,C 28) 172.74 -0.000967 0.23 172.97 92. A(C 29,C 31,C 46) 172.93 -0.002394 0.28 173.22 93. A(C 33,C 32,C 35) 169.56 0.013323 -1.27 168.30 94. A(C 32,C 33,C 34) 172.61 -0.001238 0.17 172.78 95. A(C 33,C 34,C 36) 174.69 -0.009711 0.93 175.62 96. A(C 32,C 35,C 37) 170.43 0.008484 -0.64 169.79 97. A(C 34,C 36,C 49) 174.94 -0.010061 0.64 175.58 98. A(C 35,C 37,C 39) 171.27 0.004931 -0.26 171.02 99. A(C 40,C 38,C 49) 174.94 -0.009992 0.64 175.58 100. A(C 37,C 39,C 41) 171.87 0.002246 0.02 171.90 101. A(C 38,C 40,C 43) 174.69 -0.009571 0.93 175.62 102. A(C 39,C 41,C 42) 172.43 -0.000161 0.26 172.70 103. A(C 41,C 42,C 44) 172.76 -0.001614 0.38 173.14 104. A(C 40,C 43,C 45) 172.61 -0.001040 0.17 172.78 105. A(C 42,C 44,C 46) 172.99 -0.002607 0.44 173.43 106. A(C 43,C 45,C 47) 169.57 0.013632 -1.28 168.29 107. A(C 31,C 46,C 44) 173.04 -0.002784 0.39 173.43 108. A(C 14,C 47,C 45) 170.55 0.007845 -0.49 170.06 109. L(C 25,C 48,C 26,C 23, 2) 180.00 0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 178.08 0.009473 -1.82 176.26 111. L(C 36,C 49,C 38,C 34, 2) 180.00 -0.000000 -0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 181.97 -0.003553 -0.75 181.22 113. D(C 2,C 1,C 0,C 3) -0.00 -0.000000 0.00 0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 0.00 0.00 115. D(C 5,C 3,C 0,C 1) 0.00 0.000000 -0.00 -0.00 116. D(C 6,C 4,C 2,C 1) 0.00 0.000000 0.00 0.00 117. D(C 7,C 5,C 3,C 0) -0.00 0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) -0.00 -0.000000 -0.00 -0.00 119. D(C 9,C 7,C 5,C 3) 0.00 0.000000 -0.00 -0.00 120. D(C 11,C 8,C 6,C 4) 0.00 -0.000000 0.00 0.00 121. D(C 10,C 9,C 7,C 5) -0.00 0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 0.000000 -0.00 -0.00 123. D(C 13,C 11,C 8,C 6) 0.00 -0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 0.00 0.00 125. D(C 15,C 13,C 11,C 8) -0.00 -0.000000 -0.00 -0.00 126. D(C 47,C 14,C 12,C 10) -0.00 -0.000000 -0.00 -0.00 127. D(C 30,C 15,C 13,C 11) -0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) -0.00 -0.000000 0.00 0.00 129. D(C 20,C 18,C 17,C 16) 0.00 -0.000000 -0.00 -0.00 130. D(C 21,C 19,C 16,C 17) 0.00 -0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) 0.00 -0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) -0.00 -0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) -0.00 -0.000000 0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 -0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) 0.00 0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) 0.00 -0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) -0.00 -0.000000 0.00 0.00 138. D(C 29,C 27,C 24,C 22) -0.00 0.000000 -0.00 -0.00 139. D(C 30,C 28,C 26,C 48) 0.00 -0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) 0.00 0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) -0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) 0.00 -0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) -0.00 0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) 0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 0.000000 0.00 0.00 147. D(C 49,C 36,C 34,C 33) 0.00 -0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) -0.00 -0.000000 -0.00 -0.00 149. D(C 40,C 38,C 36,C 34) -0.00 -0.000000 -0.00 -0.00 150. D(C 41,C 39,C 37,C 35) 0.00 0.000000 0.00 0.00 151. D(C 43,C 40,C 38,C 49) 0.00 -0.000000 0.00 0.00 152. D(C 42,C 41,C 39,C 37) -0.00 0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) 0.00 0.000000 -0.00 -0.00 154. D(C 45,C 43,C 40,C 38) -0.00 0.000000 -0.00 -0.00 155. D(C 46,C 44,C 42,C 41) -0.00 0.000000 0.00 0.00 156. D(C 47,C 45,C 43,C 40) 0.00 0.000000 0.00 0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) 0.00 0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) -0.00 -0.000000 -0.00 -0.00 160. D(C 45,C 47,C 14,C 12) 0.00 -0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.299 %) Internal coordinates : 0.000 s ( 0.631 %) B/P matrices and projection : 0.004 s (49.657 %) Hessian update/contruction : 0.001 s ( 5.896 %) Making the step : 0.002 s (23.584 %) Converting the step to Cartesian: 0.000 s ( 3.009 %) Storing new data : 0.000 s ( 0.398 %) Checking convergence : 0.000 s ( 1.040 %) Final printing : 0.001 s (15.476 %) Total time : 0.009 s Time for energy+gradient : 135.360 s Time for complete geometry iter : 148.542 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.605534 10.563081 -0.000000 C -1.880300 10.360899 -0.000000 C -3.083822 9.981102 -0.000000 C 0.657450 10.555993 -0.000000 C -4.249418 9.428491 -0.000000 C 1.935826 10.365137 -0.000000 C -5.312118 8.745841 -0.000000 C 3.150821 10.019710 -0.000000 C -6.304894 7.924713 -0.000000 C 4.342053 9.519367 0.000000 C 5.441007 8.894717 0.000000 C -7.179393 7.010633 -0.000000 C 6.476717 8.124400 0.000000 C -7.958029 5.987642 -0.000000 C 7.382076 7.239917 0.000000 C -8.605653 4.897416 0.000000 C -7.974082 -6.034536 0.000000 C -7.233116 -7.087047 0.000000 C -6.391259 -8.032782 -0.000000 C -8.589520 -4.924425 0.000000 C -5.416417 -8.877492 -0.000000 C -9.093640 -3.744971 0.000000 C -4.349565 -9.555816 -0.000000 C -9.465382 -2.526160 0.000000 C -3.156132 -10.047232 -0.000000 C -9.703343 -1.271279 0.000000 C -9.728149 1.255038 0.000000 C -1.929207 -10.344129 -0.000000 C -9.503851 2.511543 0.000000 C -0.643988 -10.471787 -0.000000 C -9.129519 3.728068 0.000000 C 0.617590 -10.437449 -0.000000 C 8.748171 -5.074935 -0.000000 C 9.093799 -3.823196 0.000000 C 9.277171 -2.551685 0.000000 C 8.170745 -6.202563 -0.000000 C 9.362630 -1.264698 0.000000 C 7.390474 -7.226638 -0.000000 C 9.360055 1.275554 0.000000 C 6.476497 -8.100935 -0.000000 C 9.272084 2.562304 0.000000 C 5.428356 -8.852399 -0.000000 C 4.316563 -9.452111 -0.000000 C 9.086378 3.833541 0.000000 C 3.115295 -9.925008 -0.000000 C 8.738808 5.084624 0.000000 C 1.895555 -10.249964 -0.000000 C 8.159414 6.212306 0.000000 C -9.757351 -0.008175 0.000000 C 9.348151 0.005376 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.144294 19.961330 -0.000000 1 C 6.0000 0 12.011 -3.553252 19.579262 -0.000000 2 C 6.0000 0 12.011 -5.827580 18.861548 -0.000000 3 C 6.0000 0 12.011 1.242400 19.947936 -0.000000 4 C 6.0000 0 12.011 -8.030237 17.817265 -0.000000 5 C 6.0000 0 12.011 3.658181 19.587270 -0.000000 6 C 6.0000 0 12.011 -10.038449 16.527244 -0.000000 7 C 6.0000 0 12.011 5.954188 18.934507 -0.000000 8 C 6.0000 0 12.011 -11.914524 14.975537 -0.000000 9 C 6.0000 0 12.011 8.205290 17.988996 0.000000 10 C 6.0000 0 12.011 10.282013 16.808579 0.000000 11 C 6.0000 0 12.011 -13.567087 13.248177 -0.000000 12 C 6.0000 0 12.011 12.239222 15.352892 0.000000 13 C 6.0000 0 12.011 -15.038495 11.315003 -0.000000 14 C 6.0000 0 12.011 13.950101 13.681461 0.000000 15 C 6.0000 0 12.011 -16.262328 9.254776 0.000000 16 C 6.0000 0 12.011 -15.068831 -11.403620 0.000000 17 C 6.0000 0 12.011 -13.668608 -13.392577 0.000000 18 C 6.0000 0 12.011 -12.077729 -15.179757 -0.000000 19 C 6.0000 0 12.011 -16.231841 -9.305815 0.000000 20 C 6.0000 0 12.011 -10.235545 -16.776028 -0.000000 21 C 6.0000 0 12.011 -17.184490 -7.076970 0.000000 22 C 6.0000 0 12.011 -8.219487 -18.057876 -0.000000 23 C 6.0000 0 12.011 -17.886979 -4.773751 0.000000 24 C 6.0000 0 12.011 -5.964225 -18.986516 -0.000000 25 C 6.0000 0 12.011 -18.336661 -2.402369 0.000000 26 C 6.0000 0 12.011 -18.383538 2.371677 0.000000 27 C 6.0000 0 12.011 -3.645673 -19.547572 -0.000000 28 C 6.0000 0 12.011 -17.959675 4.746128 0.000000 29 C 6.0000 0 12.011 -1.216960 -19.788809 -0.000000 30 C 6.0000 0 12.011 -17.252290 7.045028 0.000000 31 C 6.0000 0 12.011 1.167075 -19.723920 -0.000000 32 C 6.0000 0 12.011 16.531647 -9.590237 -0.000000 33 C 6.0000 0 12.011 17.184789 -7.224793 0.000000 34 C 6.0000 0 12.011 17.531313 -4.821985 0.000000 35 C 6.0000 0 12.011 15.440470 -11.721145 -0.000000 36 C 6.0000 0 12.011 17.692806 -2.389933 0.000000 37 C 6.0000 0 12.011 13.965972 -13.656366 -0.000000 38 C 6.0000 0 12.011 17.687940 2.410448 0.000000 39 C 6.0000 0 12.011 12.238806 -15.308549 -0.000000 40 C 6.0000 0 12.011 17.521700 4.842053 0.000000 41 C 6.0000 0 12.011 10.258107 -16.728610 -0.000000 42 C 6.0000 0 12.011 8.157121 -17.861901 -0.000000 43 C 6.0000 0 12.011 17.170766 7.244342 0.000000 44 C 6.0000 0 12.011 5.887054 -18.755547 -0.000000 45 C 6.0000 0 12.011 16.513954 9.608546 0.000000 46 C 6.0000 0 12.011 3.582080 -19.369626 -0.000000 47 C 6.0000 0 12.011 15.419057 11.739557 0.000000 48 C 6.0000 0 12.011 -18.438721 -0.015448 0.000000 49 C 6.0000 0 12.011 17.665445 0.010159 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.290699296158 0.00000000 0.00000000 C 2 1 0 1.262027041135 171.49799099 0.00000000 C 1 2 3 1.263003979634 170.66624098 0.00000000 C 3 2 1 1.289958318855 172.14852428 0.00000000 C 4 1 2 1.292544729623 171.83023952 0.00000000 C 5 3 2 1.263068616423 172.65010496 0.00000000 C 6 4 1 1.263143811823 172.62067200 0.00000000 C 7 5 3 1.288353931785 173.12134280 0.00000000 C 8 6 4 1.292043674242 173.08717599 0.00000000 C 10 8 6 1.264075778927 173.16938903 0.00000000 C 9 7 5 1.265025197477 173.32652525 0.00000000 C 11 10 8 1.290768658826 172.97379420 0.00000000 C 12 9 7 1.285607170826 173.54378911 0.00000000 C 13 11 10 1.265695006639 172.30848587 0.00000000 C 14 12 9 1.268072774894 173.43544647 0.00000000 C 16 14 12 10.950180873378 145.98202248 0.00000000 C 17 16 14 1.287170942562 148.16098819 0.00000000 C 18 17 16 1.266150940783 173.47122775 0.00000000 C 17 16 14 1.269295269002 25.69723423 179.99999915 C 19 18 17 1.289903756279 172.58351774 0.00000000 C 20 17 16 1.282672163338 174.13904440 0.00000000 C 21 19 18 1.264238058563 171.53969551 0.00000000 C 22 20 17 1.274242084396 173.81911582 0.00000000 C 23 21 19 1.290647411762 169.93125079 0.00000000 C 24 22 20 1.277244126345 173.77556425 0.00000000 C 26 24 22 2.526438110775 169.82515209 0.00000000 C 25 23 21 1.262336555383 171.22302851 0.00000000 C 27 26 24 1.276367794440 169.31614736 0.00000000 C 28 25 23 1.291543687168 172.06920124 0.00000000 C 29 27 26 1.272815572538 173.01784881 0.00000000 C 30 28 25 1.262044686464 172.76844964 0.00000000 C 32 30 28 9.739758792706 148.15231702 0.00000000 C 33 32 30 1.298579776441 138.84260862 0.00000000 C 34 33 32 1.284665912606 172.77057212 0.00000000 C 33 32 30 1.266871932270 29.47752772 179.99999915 C 35 34 33 1.289820532693 175.59259031 0.00000000 C 36 33 32 1.287459774851 169.81090028 0.00000000 C 37 35 34 2.540253602924 176.14294603 0.00000000 C 38 36 33 1.264812230410 171.03367491 0.00000000 C 39 37 35 1.289753574201 176.14705870 0.00000000 C 40 38 36 1.289688830666 171.90971529 0.00000000 C 42 40 38 1.263225633231 172.70421082 0.00000000 C 41 39 37 1.284729306442 175.59987345 0.00000000 C 43 42 40 1.290998075654 173.14500203 0.00000000 C 44 41 39 1.298465740164 172.78502487 0.00000000 C 45 43 42 1.262284486924 173.43010710 0.00000000 C 46 44 41 1.267819295734 168.33237854 0.00000000 C 27 26 24 1.263549879463 1.88684598 180.00000000 C 37 35 34 1.270156538092 175.54787943 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.439068190983 0.00000000 0.00000000 C 2 1 0 2.384885481348 171.49799099 0.00000000 C 1 2 3 2.386731627562 170.66624098 0.00000000 C 3 2 1 2.437667946809 172.14852428 0.00000000 C 4 1 2 2.442555554831 171.83023952 0.00000000 C 5 3 2 2.386853773391 172.65010496 0.00000000 C 6 4 1 2.386995872104 172.62067200 0.00000000 C 7 5 3 2.434636094634 173.12134280 0.00000000 C 8 6 4 2.441608697383 173.08717599 0.00000000 C 10 8 6 2.388757034696 173.16938903 0.00000000 C 9 7 5 2.390551175742 173.32652525 0.00000000 C 11 10 8 2.439199267429 172.97379420 0.00000000 C 12 9 7 2.429445468666 173.54378911 0.00000000 C 13 11 10 2.391816931620 172.30848587 0.00000000 C 14 12 9 2.396310262431 173.43544647 0.00000000 C 16 14 12 20.692842967587 145.98202248 0.00000000 C 17 16 14 2.432400568983 148.16098819 0.00000000 C 18 17 16 2.392678522286 173.47122775 0.00000000 C 17 16 14 2.398620441496 25.69723423 179.99999915 C 19 18 17 2.437564838483 172.58351774 0.00000000 C 20 17 16 2.423899108314 174.13904440 0.00000000 C 21 19 18 2.389063698765 171.53969551 0.00000000 C 22 20 17 2.407968567826 173.81911582 0.00000000 C 23 21 19 2.438970143684 169.93125079 0.00000000 C 24 22 20 2.413641604952 173.77556425 0.00000000 C 26 24 22 4.774276123667 169.82515209 0.00000000 C 25 23 21 2.385470378512 171.22302851 0.00000000 C 27 26 24 2.411985577649 169.31614736 0.00000000 C 28 25 23 2.440663858743 172.06920124 0.00000000 C 29 27 26 2.405272851086 173.01784881 0.00000000 C 30 28 25 2.384918826187 172.76844964 0.00000000 C 32 30 28 18.405476728666 148.15231702 0.00000000 C 33 32 30 2.453960140523 138.84260862 0.00000000 C 34 33 32 2.427666748409 172.77057212 0.00000000 C 33 32 30 2.394040998743 29.47752772 179.99999915 C 35 34 33 2.437407568699 175.59259031 0.00000000 C 36 33 32 2.432946382909 169.81090028 0.00000000 C 37 35 34 4.800383620233 176.14294603 0.00000000 C 38 36 33 2.390148726310 171.03367491 0.00000000 C 39 37 35 2.437281035485 176.14705870 0.00000000 C 40 38 36 2.437158687936 171.90971529 0.00000000 C 42 40 38 2.387150492155 172.70421082 0.00000000 C 41 39 37 2.427786545399 175.59987345 0.00000000 C 43 42 40 2.439632802405 173.14500203 0.00000000 C 44 41 39 2.453744643189 172.78502487 0.00000000 C 45 43 42 2.385371983384 173.43010710 0.00000000 C 46 44 41 2.395831256237 168.33237854 0.00000000 C 27 26 24 2.387763228733 1.88684598 180.00000000 C 37 35 34 2.400248004203 175.54787943 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27254 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66385 la=0 lb=0: 7753 shell pairs la=1 lb=0: 10834 shell pairs la=1 lb=1: 3833 shell pairs la=2 lb=0: 2642 shell pairs la=2 lb=1: 1942 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.51 MB left = 7457.49 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3011.650974536564 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.085e-08 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.526e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.350 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303065 Total number of batches ... 4752 Average number of points per batch ... 63 Average number of grid points per atom ... 6061 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.2 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.0 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.4950248934605952 0.00e+00 6.33e-03 1.53e-02 3.11e-02 0.700 1.3 Warning: op=0 Small HOMO/LUMO gap ( 0.027) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5049394937764191 -9.91e-03 5.21e-03 1.17e-02 2.19e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1903.5126845098470767 -7.75e-03 4.21e-03 9.31e-03 1.53e-02 0.700 1.4 4 -1903.5179960602476967 -5.31e-03 1.04e-02 2.09e-02 1.07e-02 0.000 2.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1903.5304659589996845 -1.25e-02 5.06e-04 1.23e-03 8.08e-04 1.9 *** Restarting incremental Fock matrix formation *** 6 -1903.5305958760923204 -1.30e-04 6.21e-04 1.51e-03 1.60e-03 1.1 7 -1903.5306531994215220 -5.73e-05 7.16e-04 9.93e-04 2.18e-03 1.1 8 -1903.5307848036159157 -1.32e-04 3.44e-04 1.15e-03 6.31e-04 1.1 9 -1903.5307872094140293 -2.41e-06 1.78e-04 8.06e-04 3.18e-04 1.2 10 -1903.5308044710477589 -1.73e-05 1.11e-04 2.68e-04 9.65e-05 1.2 11 -1903.5308036854999045 7.86e-07 5.29e-05 1.50e-04 1.59e-04 1.2 12 -1903.5308056075014065 -1.92e-06 6.09e-05 2.10e-04 5.40e-05 1.3 13 -1903.5308052377572494 3.70e-07 3.13e-05 1.43e-04 6.56e-05 1.6 14 -1903.5308058849600457 -6.47e-07 2.54e-05 8.04e-05 2.21e-05 1.4 15 -1903.5308057866518539 9.83e-08 1.30e-05 4.10e-05 4.83e-05 1.4 16 -1903.5308059209642124 -1.34e-07 1.01e-05 3.53e-05 4.34e-06 2.0 17 -1903.5308059125586624 8.41e-09 4.91e-06 2.11e-05 8.11e-06 1.5 18 -1903.5308059247840902 -1.22e-08 5.02e-06 1.46e-05 2.92e-06 1.6 19 -1903.5308059224867065 2.30e-09 2.64e-06 8.70e-06 5.18e-06 1.6 20 -1903.5308059257054083 -3.22e-09 2.07e-06 7.14e-06 9.44e-07 1.7 21 -1903.5308059254170985 2.88e-10 1.12e-06 4.21e-06 1.56e-06 1.7 22 -1903.5308059258227331 -4.06e-10 9.38e-07 2.44e-06 4.70e-07 1.8 23 -1903.5308059257417881 8.09e-11 5.83e-07 1.77e-06 8.32e-07 2.3 24 -1903.5308059258518369 -1.10e-10 3.11e-07 1.04e-06 1.33e-07 1.9 25 -1903.5308059258372850 1.46e-11 1.94e-07 6.78e-07 2.02e-07 1.9 *** Restarting incremental Fock matrix formation *** 26 -1903.5308059258627509 -2.55e-11 1.07e-07 3.62e-07 4.26e-08 2.0 27 -1903.5308059258536559 9.09e-12 6.16e-08 2.10e-07 1.13e-07 2.9 28 -1903.5308059258591129 -5.46e-12 5.98e-08 1.05e-07 2.00e-08 2.3 29 -1903.5308059258545654 4.55e-12 2.96e-08 6.96e-08 4.34e-08 3.0 30 -1903.5308059258527464 1.82e-12 3.17e-08 5.49e-08 7.69e-09 2.2 31 -1903.5308059258582034 -5.46e-12 1.69e-08 2.82e-08 9.58e-09 2.2 32 -1903.5308059258572939 9.09e-13 8.73e-09 1.27e-08 2.97e-09 2.2 33 -1903.5308059258563844 9.09e-13 4.00e-09 6.72e-09 2.88e-09 2.3 34 -1903.5308059258509275 5.46e-12 4.14e-09 5.74e-09 1.44e-09 2.5 35 -1903.5308059258500180 9.09e-13 2.04e-09 2.57e-09 1.75e-09 2.4 36 -1903.5308059258518369 -1.82e-12 1.52e-09 3.61e-09 1.46e-09 2.5 37 -1903.5308059258454705 6.37e-12 1.66e-09 2.83e-09 1.76e-09 2.5 38 -1903.5308059258563844 -1.09e-11 4.73e-10 6.90e-10 1.05e-09 14.4 39 -1903.5308059258545654 1.82e-12 0.00e+00 0.00e+00 9.89e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 40 -1903.5308059258545654 0.00e+00 0.00e+00 0.00e+00 9.89e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 40 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53080592585457 Eh -51797.70657 eV Components: Nuclear Repulsion : 3011.65097453656426 Eh 81951.18934 eV Electronic Energy : -4915.18178046241883 Eh -133748.89591 eV One Electron Energy: -8540.23372290943553 Eh -232391.57416 eV Two Electron Energy: 3625.05194244701715 Eh 98642.67825 eV Virial components: Potential Energy : -3798.89290185902519 Eh -103373.13125 eV Kinetic Energy : 1895.36209593317039 Eh 51575.42467 eV Virial Ratio : 2.00430984138082 DFT components: N(Alpha) : 150.000001410412 electrons N(Beta) : 150.000001410412 electrons N(Total) : 300.000002820824 electrons E(X) : -259.456269831368 Eh E(C) : -9.785132575892 Eh E(XC) : -269.241402407260 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 8.0769e-04 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.8928e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 36 sec Finished LeanSCF after 96.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019085032 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604585 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.547286373269 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001968 0.000027931 -0.000000000 2 C : -0.000006127 0.000026918 -0.000000000 3 C : -0.000009513 0.000024601 -0.000000000 4 C : 0.000002039 0.000026865 -0.000000000 5 C : -0.000012148 0.000021702 -0.000000000 6 C : 0.000005573 0.000024783 -0.000000000 7 C : -0.000013875 0.000018943 -0.000000000 8 C : 0.000008127 0.000022797 0.000000000 9 C : -0.000015353 0.000016520 -0.000000000 10 C : 0.000010525 0.000021508 0.000000000 11 C : 0.000013273 0.000020960 0.000000000 12 C : -0.000016675 0.000014408 -0.000000000 13 C : 0.000017281 0.000020431 0.000000000 14 C : -0.000018218 0.000012554 -0.000000000 15 C : 0.000022054 0.000018805 0.000000000 16 C : -0.000019809 0.000010759 0.000000000 17 C : -0.000018053 -0.000011348 0.000000000 18 C : -0.000018085 -0.000014145 -0.000000000 19 C : -0.000017875 -0.000018030 -0.000000000 20 C : -0.000018350 -0.000009413 0.000000000 21 C : -0.000016376 -0.000022365 -0.000000000 22 C : -0.000019478 -0.000007528 0.000000000 23 C : -0.000013459 -0.000025904 -0.000000000 24 C : -0.000020655 -0.000005310 0.000000000 25 C : -0.000008939 -0.000027063 -0.000000000 26 C : -0.000022114 -0.000002873 0.000000000 27 C : -0.000023381 0.000002513 0.000000000 28 C : -0.000004475 -0.000026473 -0.000000000 29 C : -0.000022720 0.000005534 0.000000000 30 C : -0.000000582 -0.000024865 -0.000000000 31 C : -0.000021624 0.000008440 0.000000000 32 C : 0.000002217 -0.000023239 -0.000000000 33 C : 0.000028052 -0.000011186 -0.000000000 34 C : 0.000024094 -0.000005483 0.000000000 35 C : 0.000017755 -0.000001257 0.000000000 36 C : 0.000026922 -0.000016018 -0.000000000 37 C : 0.000012421 0.000000303 0.000000000 38 C : 0.000022753 -0.000019591 -0.000000000 39 C : 0.000012377 -0.000000262 0.000000000 40 C : 0.000017663 -0.000021411 -0.000000000 41 C : 0.000017625 0.000001360 0.000000000 42 C : 0.000013092 -0.000021728 -0.000000000 43 C : 0.000009734 -0.000021523 -0.000000000 44 C : 0.000023810 0.000005572 0.000000000 45 C : 0.000006951 -0.000021530 -0.000000000 46 C : 0.000027581 0.000011096 0.000000000 47 C : 0.000004691 -0.000022053 -0.000000000 48 C : 0.000026235 0.000015594 0.000000000 49 C : -0.000021524 -0.000000293 0.000000000 50 C : 0.000008527 -0.000000003 0.000000000 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001725840 RMS gradient ... 0.0000140914 MAX gradient ... 0.0000280521 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.013781334 0.002285955 0.000000000 2 C : -0.015395142 -0.003543163 -0.000000000 3 C : 0.014670768 0.005727882 0.000000000 4 C : -0.016449302 0.001617462 -0.000000000 5 C : -0.013238894 -0.007521347 -0.000000000 6 C : 0.015718494 -0.003372674 0.000000000 7 C : 0.011743623 0.008656123 -0.000000000 8 C : -0.015014393 0.005370714 -0.000000000 9 C : -0.009839470 -0.009332588 0.000000000 10 C : 0.013854164 -0.006720884 0.000000000 11 C : -0.012317155 0.008167571 -0.000000000 12 C : 0.007810901 0.009228227 -0.000000000 13 C : 0.010641173 -0.008935340 0.000000000 14 C : -0.005566855 -0.008501805 0.000000000 15 C : -0.008209760 0.009199434 0.000000000 16 C : 0.003219159 0.006222416 -0.000000000 17 C : -0.005441063 0.008746092 0.000000000 18 C : 0.007550149 -0.009795374 -0.000000000 19 C : -0.009630455 0.009726559 0.000000000 20 C : 0.002991773 -0.006343312 -0.000000000 21 C : 0.011660079 -0.009366908 -0.000000000 22 C : -0.000829462 0.002508356 0.000000000 23 C : -0.013167176 0.005118139 0.000000000 24 C : -0.000831342 0.002787358 0.000000000 25 C : 0.014666337 -0.005103847 -0.000000000 26 C : -0.002649800 0.016056616 0.000000000 27 C : -0.002244976 -0.015691362 0.000000000 28 C : -0.015941908 0.002842096 0.000000000 29 C : -0.000577476 -0.002093796 -0.000000000 30 C : 0.016131809 -0.000564274 -0.000000000 31 C : -0.000817918 -0.002693927 0.000000000 32 C : -0.016181485 -0.001415317 -0.000000000 33 C : -0.005520236 -0.028367808 -0.000000000 34 C : 0.002711264 0.004031990 0.000000000 35 C : 0.000984345 0.002709302 -0.000000000 36 C : 0.006432016 0.008886708 0.000000000 37 C : 0.002420703 0.023669044 0.000000000 38 C : -0.008222247 -0.008892825 -0.000000000 39 C : 0.002469400 -0.023692539 0.000000000 40 C : 0.010535978 0.008750452 0.000000000 41 C : 0.000969456 -0.002639555 -0.000000000 42 C : -0.012324894 -0.007695392 -0.000000000 43 C : 0.013807462 0.006410357 -0.000000000 44 C : 0.002760857 -0.004068086 0.000000000 45 C : -0.014878160 -0.004904344 0.000000000 46 C : -0.004813094 0.027187034 -0.000000000 47 C : 0.015657601 0.003230195 0.000000000 48 C : 0.006732027 -0.009014335 -0.000000000 49 C : 0.004682892 0.001140683 -0.000000000 50 C : -0.004501103 -0.000005962 -0.000000000 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000905505 Norm of the Cartesian gradient ... 0.1003035250 RMS gradient ... 0.0081897485 MAX gradient ... 0.0283678084 ------- TIMINGS ------- Total SCF gradient time .... 1.229 sec Densities .... 0.034 sec ( 2.8%) One electron gradient .... 0.068 sec ( 5.5%) RI-J Coulomb gradient .... 0.351 sec ( 28.6%) XC gradient .... 0.634 sec ( 51.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.547286373 Eh Current gradient norm .... 0.100303525 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.965770623 Lowest eigenvalues of augmented Hessian: -0.007992928 0.010506798 0.010588394 0.011419194 0.013023686 Length of the computed step .... 0.268591290 The final length of the internal step .... 0.268591290 Converting the step to Cartesian space: Initial RMS(Int)= 0.0212340059 Transforming coordinates: Iter 0: RMS(Cart)= 0.0488816182 RMS(Int)= 0.0211878512 done Storing new coordinates .... done The predicted energy change is .... -0.004284774 Previously predicted energy change .... -0.023621907 Actually observed energy change .... -0.024371746 Ratio of predicted to observed change .... 1.031743365 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0243717460 0.0000050000 NO RMS gradient 0.0048276669 0.0001000000 NO MAX gradient 0.0190381010 0.0003000000 NO RMS step 0.0212340059 0.0020000000 NO MAX step 0.1984549415 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.1050 Max(Angles) 1.60 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2907 0.007936 -0.0092 1.2815 2. B(C 2,C 1) 1.2620 -0.007874 0.0073 1.2693 3. B(C 3,C 0) 1.2630 -0.007620 0.0067 1.2697 4. B(C 4,C 2) 1.2900 0.007944 -0.0092 1.2808 5. B(C 5,C 3) 1.2925 0.008955 -0.0106 1.2819 6. B(C 6,C 4) 1.2631 -0.007298 0.0071 1.2702 7. B(C 7,C 5) 1.2631 -0.007138 0.0065 1.2696 8. B(C 8,C 6) 1.2884 0.007324 -0.0088 1.2796 9. B(C 9,C 7) 1.2920 0.008847 -0.0105 1.2815 10. B(C 10,C 9) 1.2641 -0.006572 0.0063 1.2703 11. B(C 11,C 8) 1.2650 -0.006262 0.0067 1.2717 12. B(C 12,C 10) 1.2908 0.008238 -0.0101 1.2807 13. B(C 13,C 11) 1.2856 0.005839 -0.0078 1.2778 14. B(C 14,C 12) 1.2657 -0.005687 0.0060 1.2717 15. B(C 15,C 13) 1.2681 -0.004355 0.0059 1.2740 16. B(C 17,C 16) 1.2872 0.007500 -0.0091 1.2781 17. B(C 18,C 17) 1.2662 -0.004899 0.0060 1.2721 18. B(C 19,C 16) 1.2693 -0.002818 0.0051 1.2744 19. B(C 20,C 18) 1.2899 0.008778 -0.0099 1.2800 20. B(C 21,C 19) 1.2827 0.004188 -0.0068 1.2759 21. B(C 22,C 20) 1.2642 -0.006258 0.0066 1.2708 22. B(C 22,C 0) 20.4643 -0.000616 -0.0050 20.4593 23. B(C 23,C 21) 1.2742 0.001508 0.0032 1.2775 24. B(C 24,C 22) 1.2906 0.007439 -0.0094 1.2812 25. B(C 25,C 23) 1.2772 -0.001451 -0.0030 1.2742 26. B(C 27,C 24) 1.2623 -0.008126 0.0070 1.2693 27. B(C 28,C 26) 1.2764 -0.002435 -0.0022 1.2742 28. B(C 29,C 27) 1.2915 0.008127 -0.0099 1.2816 29. B(C 30,C 28) 1.2728 -0.000215 0.0041 1.2769 30. B(C 30,C 15) 1.2813 0.002639 -0.0056 1.2758 31. B(C 31,C 29) 1.2620 -0.008036 0.0069 1.2690 32. B(C 32,C 22) 13.8430 -0.001377 0.0179 13.8609 33. B(C 32,C 0) 18.2219 0.003822 -0.0524 18.1695 34. B(C 33,C 32) 1.2986 0.011969 -0.0169 1.2816 35. B(C 34,C 33) 1.2847 0.007405 -0.0027 1.2820 36. B(C 35,C 32) 1.2669 -0.005323 0.0060 1.2729 37. B(C 36,C 34) 1.2898 0.004606 -0.0122 1.2776 38. B(C 37,C 35) 1.2875 0.005641 -0.0080 1.2794 39. B(C 39,C 37) 1.2648 -0.006486 0.0064 1.2712 40. B(C 40,C 38) 1.2898 0.004637 -0.0123 1.2775 41. B(C 41,C 39) 1.2897 0.007247 -0.0092 1.2805 42. B(C 42,C 41) 1.2632 -0.007314 0.0067 1.2699 43. B(C 43,C 40) 1.2847 0.007367 -0.0026 1.2821 44. B(C 44,C 42) 1.2910 0.007934 -0.0098 1.2812 45. B(C 45,C 32) 10.1596 0.008630 -0.1050 10.0545 46. B(C 45,C 22) 19.6379 0.003320 -0.0423 19.5956 47. B(C 45,C 0) 10.8319 -0.001447 0.0147 10.8466 48. B(C 45,C 43) 1.2985 0.011981 -0.0169 1.2815 49. B(C 46,C 44) 1.2623 -0.007762 0.0068 1.2691 50. B(C 46,C 31) 1.2916 0.008245 -0.0100 1.2816 51. B(C 47,C 45) 1.2678 -0.004561 0.0056 1.2735 52. B(C 47,C 14) 1.2885 0.006663 -0.0089 1.2796 53. B(C 48,C 45) 19.1845 0.000769 -0.0099 19.1746 54. B(C 48,C 32) 19.1866 0.000573 -0.0094 19.1772 55. B(C 48,C 22) 10.9728 -0.000385 -0.0052 10.9675 56. B(C 48,C 0) 13.9824 -0.001258 0.0102 13.9926 57. B(C 48,C 26) 1.2635 -0.018184 0.0076 1.2712 58. B(C 48,C 25) 1.2643 -0.017647 0.0070 1.2712 59. B(C 49,C 38) 1.2702 -0.019037 0.0018 1.2720 60. B(C 49,C 36) 1.2702 -0.019038 0.0018 1.2719 61. A(C 1,C 0,C 3) 170.67 -0.000753 -0.21 170.45 62. A(C 0,C 1,C 2) 171.50 -0.000340 -0.14 171.36 63. A(C 1,C 2,C 4) 172.15 0.000251 -0.11 172.04 64. A(C 0,C 3,C 5) 171.83 -0.000927 -0.11 171.73 65. A(C 2,C 4,C 6) 172.65 0.000769 -0.09 172.56 66. A(C 3,C 5,C 7) 172.62 -0.000483 -0.07 172.55 67. A(C 4,C 6,C 8) 173.12 0.000819 -0.03 173.09 68. A(C 5,C 7,C 9) 173.09 -0.000282 -0.00 173.08 69. A(C 6,C 8,C 11) 173.33 0.001015 -0.01 173.32 70. A(C 7,C 9,C 10) 173.17 -0.000087 0.08 173.25 71. A(C 9,C 10,C 12) 172.97 -0.000014 0.17 173.14 72. A(C 8,C 11,C 13) 173.54 0.000745 0.05 173.60 73. A(C 10,C 12,C 14) 172.31 0.000077 0.27 172.58 74. A(C 11,C 13,C 15) 173.44 0.000661 0.06 173.50 75. A(C 12,C 14,C 47) 171.44 0.000027 0.38 171.81 76. A(C 13,C 15,C 30) 173.42 0.000044 0.13 173.55 77. A(C 17,C 16,C 19) 173.86 0.001350 -0.07 173.79 78. A(C 16,C 17,C 18) 173.47 0.001062 -0.06 173.41 79. A(C 17,C 18,C 20) 172.58 0.000830 -0.09 172.49 80. A(C 16,C 19,C 21) 174.14 0.000951 -0.01 174.13 81. A(C 18,C 20,C 22) 171.54 -0.000409 -0.01 171.53 82. A(C 19,C 21,C 23) 173.82 0.000621 -0.00 173.82 83. A(C 20,C 22,C 24) 169.93 -0.000757 -0.10 169.84 84. A(C 21,C 23,C 25) 173.78 -0.000641 0.14 173.92 85. A(C 22,C 24,C 27) 171.22 -0.001125 -0.02 171.20 86. A(C 23,C 25,C 48) 171.71 -0.001576 0.10 171.81 87. A(C 28,C 26,C 48) 171.20 -0.002092 0.17 171.37 88. A(C 24,C 27,C 29) 172.07 -0.000584 -0.06 172.00 89. A(C 26,C 28,C 30) 173.02 -0.001483 0.25 173.26 90. A(C 27,C 29,C 31) 172.77 -0.000356 -0.06 172.71 91. A(C 15,C 30,C 28) 172.97 -0.000321 0.12 173.09 92. A(C 29,C 31,C 46) 173.21 -0.000182 -0.03 173.18 93. A(C 33,C 32,C 35) 168.32 0.000796 0.38 168.70 94. A(C 32,C 33,C 34) 172.77 -0.000971 0.13 172.90 95. A(C 33,C 34,C 36) 175.59 -0.001244 -0.13 175.47 96. A(C 32,C 35,C 37) 169.81 -0.000372 0.47 170.28 97. A(C 34,C 36,C 49) 175.55 -0.000947 -0.53 175.02 98. A(C 35,C 37,C 39) 171.03 0.000094 0.33 171.37 99. A(C 40,C 38,C 49) 175.55 -0.000921 -0.51 175.04 100. A(C 37,C 39,C 41) 171.91 0.000220 0.24 172.15 101. A(C 38,C 40,C 43) 175.60 -0.001192 -0.09 175.51 102. A(C 39,C 41,C 42) 172.70 0.000202 0.17 172.87 103. A(C 41,C 42,C 44) 173.15 0.000187 0.10 173.25 104. A(C 40,C 43,C 45) 172.79 -0.000923 0.18 172.97 105. A(C 42,C 44,C 46) 173.43 0.000089 0.04 173.47 106. A(C 43,C 45,C 47) 168.33 0.000932 0.44 168.78 107. A(C 31,C 46,C 44) 173.43 -0.000003 -0.00 173.43 108. A(C 14,C 47,C 45) 170.09 -0.000392 0.54 170.63 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 176.23 0.002694 -0.81 175.42 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 -0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 181.19 0.004943 -1.60 179.59 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 0.00 0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 0.00 0.00 115. D(C 5,C 3,C 0,C 1) -0.00 0.000000 -0.00 -0.00 116. D(C 6,C 4,C 2,C 1) 0.00 -0.000000 -0.00 -0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) -0.00 -0.000000 0.00 -0.00 119. D(C 9,C 7,C 5,C 3) -0.00 0.000000 -0.00 -0.00 120. D(C 11,C 8,C 6,C 4) 0.00 -0.000000 0.00 0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 0.000000 -0.00 -0.00 123. D(C 13,C 11,C 8,C 6) 0.00 -0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 -0.00 0.00 125. D(C 15,C 13,C 11,C 8) -0.00 -0.000000 -0.00 -0.00 126. D(C 47,C 14,C 12,C 10) -0.00 0.000000 -0.00 -0.00 127. D(C 30,C 15,C 13,C 11) 0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 0.000000 0.00 0.00 129. D(C 20,C 18,C 17,C 16) -0.00 0.000000 -0.00 -0.00 130. D(C 21,C 19,C 16,C 17) -0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) -0.00 0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) 0.00 0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) 0.00 0.000000 0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) -0.00 0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 -0.000000 0.00 0.00 138. D(C 29,C 27,C 24,C 22) -0.00 0.000000 0.00 -0.00 139. D(C 30,C 28,C 26,C 48) -0.00 -0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) 0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) -0.00 -0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) 0.00 0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) 0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 -0.000000 0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 -0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) -0.00 -0.000000 0.00 -0.00 149. D(C 40,C 38,C 36,C 34) -0.00 -0.000000 0.00 0.00 150. D(C 41,C 39,C 37,C 35) 0.00 -0.000000 -0.00 0.00 151. D(C 43,C 40,C 38,C 49) 0.00 -0.000000 0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 -0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) -0.00 -0.000000 -0.00 -0.00 154. D(C 45,C 43,C 40,C 38) -0.00 -0.000000 -0.00 -0.00 155. D(C 46,C 44,C 42,C 41) 0.00 -0.000000 0.00 0.00 156. D(C 47,C 45,C 43,C 40) 0.00 -0.000000 -0.00 0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) -0.00 0.000000 0.00 -0.00 160. D(C 45,C 47,C 14,C 12) -0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.307 %) Internal coordinates : 0.000 s ( 0.614 %) B/P matrices and projection : 0.005 s (51.737 %) Hessian update/contruction : 0.001 s ( 5.528 %) Making the step : 0.002 s (22.326 %) Converting the step to Cartesian: 0.000 s ( 3.146 %) Storing new data : 0.000 s ( 0.381 %) Checking convergence : 0.000 s ( 1.049 %) Final printing : 0.001 s (14.902 %) Total time : 0.009 s Time for energy+gradient : 158.315 s Time for complete geometry iter : 171.281 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.608481 10.557462 -0.000000 C -1.874821 10.360944 -0.000000 C -3.085689 9.980235 -0.000000 C 0.660935 10.541573 -0.000000 C -4.242505 9.430630 -0.000000 C 1.926885 10.341112 -0.000000 C -5.309518 8.741622 -0.000000 C 3.144261 9.981373 -0.000000 C -6.293182 7.923307 -0.000000 C 4.320251 9.472631 0.000000 C 5.418468 8.834493 0.000000 C -7.169503 7.001749 -0.000000 C 6.440916 8.063559 0.000000 C -7.941286 5.983358 0.000000 C 7.348947 7.173499 0.000000 C -8.590781 4.887401 0.000000 C -7.984393 -6.050161 -0.000000 C -7.247858 -7.094521 -0.000000 C -6.400265 -8.043013 -0.000000 C -8.601639 -4.935337 -0.000000 C -5.430077 -8.877750 -0.000000 C -9.102026 -3.761813 0.000000 C -4.355361 -9.555742 -0.000000 C -9.473369 -2.539615 0.000000 C -3.168420 -10.037880 -0.000000 C -9.712385 -1.288094 0.000000 C -9.727265 1.252133 0.000000 C -1.933336 -10.330289 -0.000000 C -9.493549 2.504671 0.000000 C -0.657360 -10.449108 -0.000000 C -9.113819 3.723809 0.000000 C 0.610735 -10.405262 -0.000000 C 8.742713 -5.021297 0.000000 C 9.114601 -3.796179 0.000000 C 9.332030 -2.534151 0.000000 C 8.143275 -6.144147 0.000000 C 9.447327 -1.263165 0.000000 C 7.360071 -7.155740 0.000000 C 9.441829 1.277964 0.000000 C 6.440460 -8.033282 0.000000 C 9.321653 2.548409 0.000000 C 5.402422 -8.782787 0.000000 C 4.288728 -9.392754 0.000000 C 9.100396 3.809872 0.000000 C 3.100464 -9.871603 0.000000 C 8.726453 5.034249 0.000000 C 1.877103 -10.208802 0.000000 C 8.126475 6.157364 0.000000 C -9.770496 -0.018296 0.000000 C 9.449986 0.007371 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.149862 19.950711 -0.000000 1 C 6.0000 0 12.011 -3.542899 19.579347 -0.000000 2 C 6.0000 0 12.011 -5.831107 18.859911 -0.000000 3 C 6.0000 0 12.011 1.248986 19.920685 -0.000000 4 C 6.0000 0 12.011 -8.017173 17.821307 -0.000000 5 C 6.0000 0 12.011 3.641285 19.541870 -0.000000 6 C 6.0000 0 12.011 -10.033536 16.519272 -0.000000 7 C 6.0000 0 12.011 5.941793 18.862061 -0.000000 8 C 6.0000 0 12.011 -11.892390 14.972881 -0.000000 9 C 6.0000 0 12.011 8.164090 17.900678 0.000000 10 C 6.0000 0 12.011 10.239420 16.694773 0.000000 11 C 6.0000 0 12.011 -13.548396 13.231389 -0.000000 12 C 6.0000 0 12.011 12.171567 15.237917 0.000000 13 C 6.0000 0 12.011 -15.006855 11.306908 0.000000 14 C 6.0000 0 12.011 13.887497 13.555948 0.000000 15 C 6.0000 0 12.011 -16.234224 9.235850 0.000000 16 C 6.0000 0 12.011 -15.088317 -11.433147 -0.000000 17 C 6.0000 0 12.011 -13.696467 -13.406701 -0.000000 18 C 6.0000 0 12.011 -12.094747 -15.199091 -0.000000 19 C 6.0000 0 12.011 -16.254743 -9.326434 -0.000000 20 C 6.0000 0 12.011 -10.261359 -16.776515 -0.000000 21 C 6.0000 0 12.011 -17.200336 -7.108797 0.000000 22 C 6.0000 0 12.011 -8.230440 -18.057735 -0.000000 23 C 6.0000 0 12.011 -17.902073 -4.799176 0.000000 24 C 6.0000 0 12.011 -5.987446 -18.968845 -0.000000 25 C 6.0000 0 12.011 -18.353747 -2.434144 0.000000 26 C 6.0000 0 12.011 -18.381867 2.366188 0.000000 27 C 6.0000 0 12.011 -3.653475 -19.521417 -0.000000 28 C 6.0000 0 12.011 -17.940207 4.733141 0.000000 29 C 6.0000 0 12.011 -1.242230 -19.745953 -0.000000 30 C 6.0000 0 12.011 -17.222623 7.036980 0.000000 31 C 6.0000 0 12.011 1.154122 -19.663096 -0.000000 32 C 6.0000 0 12.011 16.521334 -9.488877 0.000000 33 C 6.0000 0 12.011 17.224100 -7.173740 0.000000 34 C 6.0000 0 12.011 17.634981 -4.788852 0.000000 35 C 6.0000 0 12.011 15.388559 -11.610756 0.000000 36 C 6.0000 0 12.011 17.852860 -2.387035 0.000000 37 C 6.0000 0 12.011 13.908519 -13.522389 0.000000 38 C 6.0000 0 12.011 17.842472 2.415002 0.000000 39 C 6.0000 0 12.011 12.170706 -15.180703 0.000000 40 C 6.0000 0 12.011 17.615372 4.815795 0.000000 41 C 6.0000 0 12.011 10.209099 -16.597062 0.000000 42 C 6.0000 0 12.011 8.104521 -17.749733 0.000000 43 C 6.0000 0 12.011 17.197257 7.199614 0.000000 44 C 6.0000 0 12.011 5.859028 -18.654627 0.000000 45 C 6.0000 0 12.011 16.490606 9.513351 0.000000 46 C 6.0000 0 12.011 3.547211 -19.291841 0.000000 47 C 6.0000 0 12.011 15.356812 11.635732 0.000000 48 C 6.0000 0 12.011 -18.463562 -0.034575 0.000000 49 C 6.0000 0 12.011 17.857886 0.013929 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.281498364796 0.00000000 0.00000000 C 2 1 0 1.269307075121 171.36741340 0.00000000 C 1 2 3 1.269514756215 170.46176962 0.00000000 C 3 2 1 1.280737956769 172.04122040 0.00000000 C 4 1 2 1.281723048472 171.71919166 0.00000000 C 5 3 2 1.270137043919 172.56073375 0.00000000 C 6 4 1 1.269416475985 172.53532349 0.00000000 C 7 5 3 1.279543822822 173.09447380 0.00000000 C 8 6 4 1.281315383862 173.06892310 0.00000000 C 10 8 6 1.270157572731 173.23423247 0.00000000 C 9 7 5 1.271694696058 173.31593342 0.00000000 C 11 10 8 1.280523604009 173.14286445 0.00000000 C 12 9 7 1.277798827333 173.59781717 0.00000000 C 13 11 10 1.271505821502 172.58921461 0.00000000 C 14 12 9 1.273956715529 173.49571579 0.00000000 C 16 14 12 10.954358623212 146.17451555 0.00000000 C 17 16 14 1.277956085259 147.97986934 0.00000000 C 18 17 16 1.272026566261 173.40871330 0.00000000 C 17 16 14 1.274294251831 25.79875642 180.00000000 C 19 18 17 1.279863047654 172.49298750 0.00000000 C 20 17 16 1.275752057630 174.12121144 0.00000000 C 21 19 18 1.270703858917 171.53777961 0.00000000 C 22 20 17 1.277366470706 173.80721047 0.00000000 C 23 21 19 1.281127055969 169.86103499 0.00000000 C 24 22 20 1.274140235818 173.91170646 0.00000000 C 26 24 22 2.540270119795 169.52347040 0.00000000 C 25 23 21 1.269226597987 171.21252462 0.00000000 C 27 26 24 1.274156305000 169.09484113 0.00000000 C 28 25 23 1.281496436182 172.00042924 0.00000000 C 16 14 12 1.275741238437 173.55186261 0.00000000 C 30 28 25 1.268852233669 172.69966035 0.00000000 C 32 30 28 9.752750829419 148.47280479 0.00000000 C 33 32 30 1.280318100953 140.39328067 0.00000000 C 34 33 32 1.280621291190 172.88946087 0.00000000 C 33 32 30 1.272838862743 28.39678533 180.00000000 C 35 34 33 1.276205276417 175.40808281 0.00000000 C 36 33 32 1.279346369959 170.34769501 0.00000000 C 37 35 34 2.541134378215 174.69270018 0.00000000 C 38 36 33 1.271127288297 171.40708234 0.00000000 C 39 37 35 1.276116407762 174.72021281 0.00000000 C 40 38 36 1.280343783786 172.17175336 0.00000000 C 42 40 38 1.269793285844 172.87860653 0.00000000 C 41 39 37 1.280719623239 175.45541017 0.00000000 C 43 42 40 1.281119594917 173.23916270 0.00000000 C 44 41 39 1.280208061577 172.96485633 0.00000000 C 45 43 42 1.268981707858 173.46141628 0.00000000 C 46 44 41 1.273327402417 168.87195739 0.00000000 C 26 24 22 1.271126568116 171.80811943 0.00000000 C 37 35 34 1.270538381021 174.93658032 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.421680950532 0.00000000 0.00000000 C 2 1 0 2.398642751827 171.36741340 0.00000000 C 1 2 3 2.399035212219 170.46176962 0.00000000 C 3 2 1 2.420243987611 172.04122040 0.00000000 C 4 1 2 2.422105541147 171.71919166 0.00000000 C 5 3 2 2.400211165556 172.56073375 0.00000000 C 6 4 1 2.398849489500 172.53532349 0.00000000 C 7 5 3 2.417987401485 173.09447380 0.00000000 C 8 6 4 2.421335166679 173.06892310 0.00000000 C 10 8 6 2.400249959389 173.23423247 0.00000000 C 9 7 5 2.403154701511 173.31593342 0.00000000 C 11 10 8 2.419838919600 173.14286445 0.00000000 C 12 9 7 2.414689837905 173.59781717 0.00000000 C 13 11 10 2.402797780325 172.58921461 0.00000000 C 14 12 9 2.407429298819 173.49571579 0.00000000 C 16 14 12 20.700737770629 146.17451555 0.00000000 C 17 16 14 2.414987012318 147.97986934 0.00000000 C 18 17 16 2.403781845306 173.40871330 0.00000000 C 17 16 14 2.408067149990 25.79875642 180.00000000 C 19 18 17 2.418590648991 172.49298750 0.00000000 C 20 17 16 2.410822003707 174.12121144 0.00000000 C 21 19 18 2.401282290669 171.53777961 0.00000000 C 22 20 17 2.413872802287 173.80721047 0.00000000 C 23 21 19 2.420979278538 169.86103499 0.00000000 C 24 22 20 2.407776101906 173.91170646 0.00000000 C 26 24 22 4.800414832595 169.52347040 0.00000000 C 25 23 21 2.398490672084 171.21252462 0.00000000 C 27 26 24 2.407806468258 169.09484113 0.00000000 C 28 25 23 2.421677305980 172.00042924 0.00000000 C 16 14 12 2.410801558396 173.55186261 0.00000000 C 30 28 25 2.397783226048 172.69966035 0.00000000 C 32 30 28 18.430028119976 148.47280479 0.00000000 C 33 32 30 2.419450575102 140.39328067 0.00000000 C 34 33 32 2.420023521617 172.88946087 0.00000000 C 33 32 30 2.405316863196 28.39678533 180.00000000 C 35 34 33 2.411678463094 175.40808281 0.00000000 C 36 33 32 2.417614269649 170.34769501 0.00000000 C 37 35 34 4.802048044319 174.69270018 0.00000000 C 38 36 33 2.402082456236 171.40708234 0.00000000 C 39 37 35 2.411510525673 174.72021281 0.00000000 C 40 38 36 2.419499108625 172.17175336 0.00000000 C 42 40 38 2.399561556937 172.87860653 0.00000000 C 41 39 37 2.420209342261 175.45541017 0.00000000 C 43 42 40 2.420965179194 173.23916270 0.00000000 C 44 41 39 2.419242630819 172.96485633 0.00000000 C 45 43 42 2.398027896807 173.46141628 0.00000000 C 46 44 41 2.406240069385 168.87195739 0.00000000 C 26 24 22 2.402081095291 171.80811943 0.00000000 C 37 35 34 2.400969582766 174.93658032 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27265 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66517 la=0 lb=0: 7758 shell pairs la=1 lb=0: 10836 shell pairs la=1 lb=1: 3835 shell pairs la=2 lb=0: 2640 shell pairs la=2 lb=1: 1946 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.54 MB left = 7457.46 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3015.811936749509 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.529e-08 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.564e-06 Time for construction of square roots ... 0.150 sec Total time needed ... 0.345 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303076 Total number of batches ... 4752 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.2 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 10.6 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5207432424058425 0.00e+00 2.37e-03 4.69e-03 3.69e-02 0.700 1.3 Warning: op=0 Small HOMO/LUMO gap ( 0.031) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5251311933152465 -4.39e-03 2.02e-03 3.92e-03 2.61e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1903.5284162054886110 -3.29e-03 1.66e-03 3.12e-03 1.83e-02 0.700 1.5 4 -1903.5306977429645485 -2.28e-03 4.10e-03 7.72e-03 1.28e-02 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1903.5360234142099216 -5.33e-03 2.06e-04 5.57e-04 3.52e-04 1.9 *** Restarting incremental Fock matrix formation *** 6 -1903.5360490939747251 -2.57e-05 2.29e-04 3.59e-04 4.42e-04 1.1 7 -1903.5360720733315247 -2.30e-05 4.24e-04 6.83e-04 4.20e-04 1.1 8 -1903.5360708173420790 1.26e-06 1.93e-04 4.17e-04 5.08e-04 1.1 9 -1903.5360847917954743 -1.40e-05 1.30e-04 4.09e-04 1.48e-04 1.4 10 -1903.5360812101853298 3.58e-06 9.30e-05 2.29e-04 2.85e-04 1.6 11 -1903.5360862484321842 -5.04e-06 5.60e-05 2.55e-04 6.26e-05 1.3 12 -1903.5360856880724896 5.60e-07 3.77e-05 1.65e-04 7.29e-05 1.6 13 -1903.5360867434692409 -1.06e-06 2.17e-05 8.24e-05 1.76e-05 1.3 14 -1903.5360865327020292 2.11e-07 1.58e-05 5.49e-05 5.18e-05 1.4 15 -1903.5360867751523983 -2.42e-07 6.97e-06 3.48e-05 3.90e-06 1.4 16 -1903.5360867611370850 1.40e-08 4.96e-06 2.45e-05 1.02e-05 1.5 17 -1903.5360867782655987 -1.71e-08 1.62e-06 6.18e-06 1.02e-06 2.0 18 -1903.5360867775316365 7.34e-10 1.12e-06 4.08e-06 2.41e-06 1.6 19 -1903.5360867784665970 -9.35e-10 5.33e-07 2.00e-06 3.53e-07 1.6 20 -1903.5360867783483627 1.18e-10 3.81e-07 1.40e-06 9.69e-07 2.5 21 -1903.5360867784829679 -1.35e-10 1.87e-07 7.70e-07 1.48e-07 1.8 22 -1903.5360867784720540 1.09e-11 1.17e-07 4.74e-07 2.59e-07 1.9 23 -1903.5360867784793300 -7.28e-12 1.15e-07 2.82e-07 8.78e-08 2.2 24 -1903.5360867784820584 -2.73e-12 6.09e-08 2.35e-07 7.85e-08 1.8 25 -1903.5360867784820584 0.00e+00 8.03e-08 1.34e-07 3.56e-08 1.9 ***Energy convergence achieved*** *** Restarting incremental Fock matrix formation *** 26 -1903.5360867784884249 -6.37e-12 3.99e-08 9.44e-08 4.00e-08 2.0 27 -1903.5360867784902439 -1.82e-12 6.29e-08 1.06e-07 1.04e-08 2.0 28 -1903.5360867784856964 4.55e-12 2.76e-08 4.50e-08 1.81e-08 2.4 29 -1903.5360867784784205 7.28e-12 1.96e-08 3.37e-08 5.69e-09 2.5 30 -1903.5360867784975198 -1.91e-11 8.61e-09 1.91e-08 1.08e-08 2.1 31 -1903.5360867784847869 1.27e-11 6.52e-09 1.08e-08 2.14e-09 2.2 32 -1903.5360867784811489 3.64e-12 3.23e-09 6.73e-09 1.80e-09 2.2 33 -1903.5360867784847869 -3.64e-12 4.03e-10 7.97e-10 1.01e-09 2.3 34 -1903.5360867784729635 1.18e-11 1.24e-09 2.17e-09 1.01e-09 2.5 ***Orbital Rotation convergence achieved*** 35 -1903.5360867784784205 -5.46e-12 0.00e+00 0.00e+00 9.97e-10 2.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** 36 -1903.5360867784784205 0.00e+00 0.00e+00 0.00e+00 9.97e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 36 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53608677847842 Eh -51797.85027 eV Components: Nuclear Repulsion : 3015.81193674950919 Eh 82064.41487 eV Electronic Energy : -4919.34802352798761 Eh -133862.26515 eV One Electron Energy: -8548.54868731763236 Eh -232617.83584 eV Two Electron Energy: 3629.20066378964430 Eh 98755.57070 eV Virial components: Potential Energy : -3799.24097135707598 Eh -103382.60270 eV Kinetic Energy : 1895.70488457859756 Eh 51584.75243 eV Virial Ratio : 2.00413102390756 DFT components: N(Alpha) : 149.999999740280 electrons N(Beta) : 149.999999740280 electrons N(Total) : 299.999999480560 electrons E(X) : -259.528659245271 Eh E(C) : -9.788267723028 Eh E(XC) : -269.316926968299 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 3.5166e-04 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9651e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 15 sec Finished LeanSCF after 75.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.1 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019120731 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002605167 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.552602341835 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001945 0.000028475 -0.000000000 2 C : -0.000006213 0.000027416 -0.000000000 3 C : -0.000009757 0.000024973 -0.000000000 4 C : 0.000002243 0.000027301 -0.000000000 5 C : -0.000012373 0.000021939 -0.000000000 6 C : 0.000005799 0.000025052 0.000000000 7 C : -0.000014079 0.000019008 -0.000000000 8 C : 0.000008393 0.000022778 0.000000000 9 C : -0.000015443 0.000016466 -0.000000000 10 C : 0.000010643 0.000021181 0.000000000 11 C : 0.000013151 0.000020357 0.000000000 12 C : -0.000016667 0.000014225 -0.000000000 13 C : 0.000016623 0.000019780 0.000000000 14 C : -0.000018053 0.000012294 0.000000000 15 C : 0.000020940 0.000018313 0.000000000 16 C : -0.000019524 0.000010404 0.000000000 17 C : -0.000018261 -0.000011381 -0.000000000 18 C : -0.000018293 -0.000014287 -0.000000000 19 C : -0.000018011 -0.000018257 -0.000000000 20 C : -0.000018522 -0.000009253 -0.000000000 21 C : -0.000016458 -0.000022579 -0.000000000 22 C : -0.000019567 -0.000007309 0.000000000 23 C : -0.000013444 -0.000026163 -0.000000000 24 C : -0.000020743 -0.000005194 0.000000000 25 C : -0.000008904 -0.000027315 -0.000000000 26 C : -0.000022335 -0.000002857 0.000000000 27 C : -0.000023378 0.000002718 0.000000000 28 C : -0.000004347 -0.000026744 -0.000000000 29 C : -0.000022417 0.000005540 0.000000000 30 C : -0.000000464 -0.000025119 0.000000000 31 C : -0.000021244 0.000008187 0.000000000 32 C : 0.000002411 -0.000023403 0.000000000 33 C : 0.000027015 -0.000011490 -0.000000000 34 C : 0.000023824 -0.000006119 0.000000000 35 C : 0.000018719 -0.000002095 0.000000000 36 C : 0.000025617 -0.000015979 -0.000000000 37 C : 0.000014654 -0.000000271 0.000000000 38 C : 0.000021665 -0.000019245 -0.000000000 39 C : 0.000014535 0.000000331 0.000000000 40 C : 0.000016971 -0.000020853 -0.000000000 41 C : 0.000018454 0.000002178 -0.000000000 42 C : 0.000012896 -0.000021131 0.000000000 43 C : 0.000009753 -0.000021112 0.000000000 44 C : 0.000023377 0.000006141 -0.000000000 45 C : 0.000007127 -0.000021350 0.000000000 46 C : 0.000026398 0.000011290 -0.000000000 47 C : 0.000004854 -0.000022087 0.000000000 48 C : 0.000024828 0.000015406 -0.000000000 49 C : -0.000022021 -0.000000173 0.000000000 50 C : 0.000011576 0.000000014 0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001722497 RMS gradient ... 0.0000140641 MAX gradient ... 0.0000284750 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.006916095 0.001510930 0.000000000 2 C : -0.007182656 -0.001722488 -0.000000000 3 C : 0.006595115 0.002349285 -0.000000000 4 C : -0.007508056 0.000581085 -0.000000000 5 C : -0.005495616 -0.003306850 0.000000000 6 C : 0.007237740 -0.001962692 0.000000000 7 C : 0.004687217 0.003263510 0.000000000 8 C : -0.006977725 0.002237227 -0.000000000 9 C : -0.003174321 -0.003207760 0.000000000 10 C : 0.005964000 -0.003265213 0.000000000 11 C : -0.005486749 0.003345479 -0.000000000 12 C : 0.002281547 0.002465230 -0.000000000 13 C : 0.003969952 -0.003694516 0.000000000 14 C : -0.000666502 -0.001200848 0.000000000 15 C : -0.003587623 0.003451345 0.000000000 16 C : -0.000044666 -0.000347333 -0.000000000 17 C : -0.000511543 0.001164894 0.000000000 18 C : 0.002212662 -0.002454808 -0.000000000 19 C : -0.002991765 0.003454457 -0.000000000 20 C : -0.000092531 0.000616965 -0.000000000 21 C : 0.004496374 -0.003380927 0.000000000 22 C : 0.001531374 -0.003801541 0.000000000 23 C : -0.006001709 0.001621795 -0.000000000 24 C : -0.001220641 0.006021667 0.000000000 25 C : 0.006860141 -0.002206737 0.000000000 26 C : -0.001664055 0.003861703 -0.000000000 27 C : -0.001693384 -0.003671840 0.000000000 28 C : -0.007292527 0.001579284 -0.000000000 29 C : -0.001186258 -0.005492847 -0.000000000 30 C : 0.007688338 0.000007135 0.000000000 31 C : 0.001343176 0.003390723 0.000000000 32 C : -0.007697008 -0.000497843 -0.000000000 33 C : 0.000386114 -0.007458865 -0.000000000 34 C : -0.000860722 -0.004025556 0.000000000 35 C : 0.000346820 0.008618440 -0.000000000 36 C : 0.002451866 0.003256672 0.000000000 37 C : 0.001448607 0.007606739 0.000000000 38 C : -0.003615870 -0.003455032 -0.000000000 39 C : 0.001481552 -0.007625190 0.000000000 40 C : 0.004063741 0.003629478 -0.000000000 41 C : 0.000362681 -0.008602286 -0.000000000 42 C : -0.005546746 -0.003225335 0.000000000 43 C : 0.006044320 0.003082654 -0.000000000 44 C : -0.000844192 0.004008333 0.000000000 45 C : -0.007016307 -0.002125697 0.000000000 46 C : 0.000758287 0.007001572 -0.000000000 47 C : 0.007316799 0.001783255 0.000000000 48 C : 0.002385847 -0.003135680 -0.000000000 49 C : 0.003317091 -0.000046603 -0.000000000 50 C : -0.003788281 0.000004628 -0.000000000 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000627176 Norm of the Cartesian gradient ... 0.0418454617 RMS gradient ... 0.0034166676 MAX gradient ... 0.0086184403 ------- TIMINGS ------- Total SCF gradient time .... 1.224 sec Densities .... 0.031 sec ( 2.5%) One electron gradient .... 0.066 sec ( 5.4%) RI-J Coulomb gradient .... 0.347 sec ( 28.3%) XC gradient .... 0.659 sec ( 53.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.552602342 Eh Current gradient norm .... 0.041845462 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.984682054 Lowest eigenvalues of augmented Hessian: -0.002325768 0.010501743 0.010588132 0.011419194 0.013023686 Length of the computed step .... 0.177071930 The final length of the internal step .... 0.177071930 Converting the step to Cartesian space: Initial RMS(Int)= 0.0139987652 Transforming coordinates: Iter 0: RMS(Cart)= 0.0446954249 RMS(Int)= 0.0139688548 Iter 5: RMS(Cart)= 0.0000000053 RMS(Int)= 0.0000000009 done Storing new coordinates .... done The predicted energy change is .... -0.001199346 Previously predicted energy change .... -0.004284774 Actually observed energy change .... -0.005315969 Ratio of predicted to observed change .... 1.240664844 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0053159686 0.0000050000 NO RMS gradient 0.0024084031 0.0001000000 NO MAX gradient 0.0106650133 0.0003000000 NO RMS step 0.0139987652 0.0020000000 NO MAX step 0.1245689380 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0659 Max(Angles) 1.77 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2815 0.002888 -0.0046 1.2769 2. B(C 2,C 1) 1.2693 -0.004468 0.0048 1.2741 3. B(C 3,C 0) 1.2695 -0.004458 0.0045 1.2740 4. B(C 4,C 2) 1.2807 0.002592 -0.0043 1.2764 5. B(C 5,C 3) 1.2817 0.003164 -0.0053 1.2765 6. B(C 6,C 4) 1.2701 -0.003805 0.0043 1.2745 7. B(C 7,C 5) 1.2694 -0.004293 0.0044 1.2738 8. B(C 8,C 6) 1.2795 0.001931 -0.0036 1.2759 9. B(C 9,C 7) 1.2813 0.003063 -0.0051 1.2762 10. B(C 10,C 9) 1.2702 -0.003747 0.0041 1.2742 11. B(C 11,C 8) 1.2717 -0.002581 0.0035 1.2752 12. B(C 12,C 10) 1.2805 0.002660 -0.0047 1.2758 13. B(C 13,C 11) 1.2778 0.000775 -0.0024 1.2754 14. B(C 14,C 12) 1.2715 -0.002822 0.0035 1.2750 15. B(C 15,C 13) 1.2740 -0.000610 0.0022 1.2762 16. B(C 17,C 16) 1.2780 0.000925 -0.0028 1.2752 17. B(C 18,C 17) 1.2720 -0.002405 0.0033 1.2753 18. B(C 19,C 16) 1.2743 -0.000330 0.0019 1.2762 19. B(C 20,C 18) 1.2799 0.002099 -0.0040 1.2759 20. B(C 21,C 19) 1.2758 -0.000938 -0.0008 1.2749 21. B(C 22,C 20) 1.2707 -0.003624 0.0041 1.2748 22. B(C 22,C 0) 20.4592 -0.000057 -0.0129 20.4463 23. B(C 23,C 21) 1.2774 0.003131 -0.0004 1.2769 24. B(C 24,C 22) 1.2811 0.002360 -0.0044 1.2767 25. B(C 25,C 23) 1.2741 -0.003076 0.0012 1.2753 26. B(C 27,C 24) 1.2692 -0.004803 0.0047 1.2740 27. B(C 28,C 26) 1.2742 -0.003026 0.0013 1.2754 28. B(C 29,C 27) 1.2815 0.002724 -0.0048 1.2766 29. B(C 30,C 28) 1.2769 0.002654 0.0000 1.2769 30. B(C 30,C 15) 1.2757 -0.000963 -0.0006 1.2751 31. B(C 31,C 29) 1.2689 -0.004946 0.0048 1.2737 32. B(C 32,C 22) 13.8608 -0.000299 0.0066 13.8674 33. B(C 32,C 0) 18.1698 0.001083 -0.0380 18.1318 34. B(C 33,C 32) 1.2803 0.001219 -0.0063 1.2740 35. B(C 34,C 33) 1.2806 0.005487 -0.0045 1.2761 36. B(C 35,C 32) 1.2728 -0.002585 0.0034 1.2762 37. B(C 36,C 34) 1.2762 -0.003065 -0.0021 1.2741 38. B(C 37,C 35) 1.2793 0.001579 -0.0035 1.2758 39. B(C 39,C 37) 1.2711 -0.003339 0.0038 1.2749 40. B(C 40,C 38) 1.2761 -0.003057 -0.0021 1.2740 41. B(C 41,C 39) 1.2803 0.002171 -0.0042 1.2761 42. B(C 42,C 41) 1.2698 -0.004220 0.0044 1.2741 43. B(C 43,C 40) 1.2807 0.005474 -0.0045 1.2763 44. B(C 44,C 42) 1.2811 0.002593 -0.0047 1.2764 45. B(C 45,C 32) 10.0556 0.002419 -0.0659 9.9896 46. B(C 45,C 22) 19.5960 0.000958 -0.0305 19.5654 47. B(C 45,C 0) 10.8465 -0.000511 0.0077 10.8543 48. B(C 45,C 43) 1.2802 0.001224 -0.0063 1.2739 49. B(C 46,C 44) 1.2690 -0.004740 0.0047 1.2737 50. B(C 46,C 31) 1.2815 0.002795 -0.0049 1.2766 51. B(C 47,C 45) 1.2733 -0.001999 0.0030 1.2763 52. B(C 47,C 14) 1.2795 0.002056 -0.0040 1.2755 53. B(C 48,C 45) 19.1746 0.000086 -0.0040 19.1706 54. B(C 48,C 32) 19.1773 0.000150 -0.0080 19.1693 55. B(C 48,C 22) 10.9675 -0.000063 -0.0093 10.9582 56. B(C 48,C 0) 13.9925 -0.000347 0.0054 13.9979 57. B(C 48,C 26) 1.2712 -0.006798 0.0043 1.2755 58. B(C 48,C 25) 1.2711 -0.007077 0.0046 1.2757 59. B(C 49,C 38) 1.2706 -0.010665 0.0062 1.2769 60. B(C 49,C 36) 1.2705 -0.010652 0.0062 1.2768 61. A(C 1,C 0,C 3) 170.46 -0.001902 0.11 170.57 62. A(C 0,C 1,C 2) 171.37 -0.001181 0.07 171.44 63. A(C 1,C 2,C 4) 172.04 -0.000288 -0.01 172.03 64. A(C 0,C 3,C 5) 171.72 -0.000753 -0.00 171.71 65. A(C 2,C 4,C 6) 172.56 0.000387 -0.07 172.49 66. A(C 3,C 5,C 7) 172.54 0.000496 -0.14 172.40 67. A(C 4,C 6,C 8) 173.09 0.000733 -0.08 173.01 68. A(C 5,C 7,C 9) 173.07 0.001142 -0.18 172.89 69. A(C 6,C 8,C 11) 173.32 0.001004 -0.10 173.22 70. A(C 7,C 9,C 10) 173.23 0.001307 -0.14 173.09 71. A(C 9,C 10,C 12) 173.14 0.001019 -0.03 173.11 72. A(C 8,C 11,C 13) 173.60 0.000947 -0.07 173.53 73. A(C 10,C 12,C 14) 172.59 0.000283 0.14 172.73 74. A(C 11,C 13,C 15) 173.50 0.000789 -0.04 173.45 75. A(C 12,C 14,C 47) 171.85 -0.000928 0.39 172.24 76. A(C 13,C 15,C 30) 173.55 0.000328 0.03 173.59 77. A(C 17,C 16,C 19) 173.78 0.001494 -0.22 173.56 78. A(C 16,C 17,C 18) 173.41 0.001097 -0.16 173.25 79. A(C 17,C 18,C 20) 172.49 0.000415 -0.08 172.41 80. A(C 16,C 19,C 21) 174.12 0.001365 -0.19 173.93 81. A(C 18,C 20,C 22) 171.54 -0.001120 0.15 171.69 82. A(C 19,C 21,C 23) 173.81 0.000941 -0.14 173.67 83. A(C 20,C 22,C 24) 169.86 -0.002263 0.28 170.14 84. A(C 21,C 23,C 25) 173.91 -0.000107 0.03 173.95 85. A(C 22,C 24,C 27) 171.21 -0.001496 0.18 171.39 86. A(C 23,C 25,C 48) 171.81 -0.001779 0.25 172.06 87. A(C 28,C 26,C 48) 171.38 -0.002404 0.39 171.77 88. A(C 24,C 27,C 29) 172.00 -0.000251 -0.02 171.98 89. A(C 26,C 28,C 30) 173.27 -0.001128 0.23 173.50 90. A(C 27,C 29,C 31) 172.70 0.000442 -0.11 172.59 91. A(C 15,C 30,C 28) 173.10 -0.000211 0.09 173.19 92. A(C 29,C 31,C 46) 173.16 0.000912 -0.16 173.00 93. A(C 33,C 32,C 35) 168.79 -0.003844 0.91 169.70 94. A(C 32,C 33,C 34) 172.89 -0.000640 0.12 173.01 95. A(C 33,C 34,C 36) 175.41 0.001777 -0.43 174.97 96. A(C 32,C 35,C 37) 170.35 -0.003116 0.77 171.12 97. A(C 34,C 36,C 49) 174.94 0.002073 -0.72 174.22 98. A(C 35,C 37,C 39) 171.41 -0.001480 0.45 171.86 99. A(C 40,C 38,C 49) 174.96 0.001961 -0.69 174.27 100. A(C 37,C 39,C 41) 172.17 -0.000431 0.23 172.40 101. A(C 38,C 40,C 43) 175.46 0.001547 -0.39 175.07 102. A(C 39,C 41,C 42) 172.88 0.000352 0.06 172.94 103. A(C 41,C 42,C 44) 173.24 0.000872 -0.06 173.18 104. A(C 40,C 43,C 45) 172.96 -0.001013 0.20 173.16 105. A(C 42,C 44,C 46) 173.46 0.001142 -0.14 173.32 106. A(C 43,C 45,C 47) 168.87 -0.004296 1.00 169.87 107. A(C 31,C 46,C 44) 173.41 0.001144 -0.17 173.24 108. A(C 14,C 47,C 45) 170.69 -0.002984 0.78 171.46 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 175.43 0.001191 -0.52 174.91 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 -0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 179.51 0.006456 -1.77 177.74 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 0.00 0.00 114. D(C 4,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 115. D(C 5,C 3,C 0,C 1) -0.00 0.000000 -0.00 -0.00 116. D(C 6,C 4,C 2,C 1) -0.00 -0.000000 -0.00 -0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) -0.00 -0.000000 0.00 -0.00 119. D(C 9,C 7,C 5,C 3) -0.00 0.000000 -0.00 -0.00 120. D(C 11,C 8,C 6,C 4) 0.00 -0.000000 0.00 0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 0.000000 -0.00 -0.00 123. D(C 13,C 11,C 8,C 6) 0.00 -0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 -0.00 0.00 125. D(C 15,C 13,C 11,C 8) -0.00 -0.000000 -0.00 -0.00 126. D(C 47,C 14,C 12,C 10) -0.00 0.000000 0.00 0.00 127. D(C 30,C 15,C 13,C 11) 0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 0.000000 0.00 0.00 129. D(C 20,C 18,C 17,C 16) -0.00 0.000000 -0.00 -0.00 130. D(C 21,C 19,C 16,C 17) -0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) -0.00 0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) 0.00 0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) 0.00 -0.000000 0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) -0.00 0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 0.000000 0.00 0.00 138. D(C 29,C 27,C 24,C 22) -0.00 -0.000000 0.00 0.00 139. D(C 30,C 28,C 26,C 48) -0.00 0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) 0.00 0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) -0.00 -0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) 0.00 -0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) 0.00 0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 0.000000 -0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) -0.00 0.000000 0.00 0.00 149. D(C 40,C 38,C 36,C 34) 0.00 0.000000 -0.00 0.00 150. D(C 41,C 39,C 37,C 35) 0.00 0.000000 -0.00 -0.00 151. D(C 43,C 40,C 38,C 49) 0.00 0.000000 -0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 -0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) -0.00 -0.000000 -0.00 -0.00 154. D(C 45,C 43,C 40,C 38) -0.00 0.000000 0.00 -0.00 155. D(C 46,C 44,C 42,C 41) 0.00 -0.000000 0.00 0.00 156. D(C 47,C 45,C 43,C 40) 0.00 0.000000 -0.00 0.00 157. D(C 31,C 46,C 44,C 42) 0.00 -0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) -0.00 0.000000 0.00 -0.00 160. D(C 45,C 47,C 14,C 12) -0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.313 %) Internal coordinates : 0.000 s ( 0.615 %) B/P matrices and projection : 0.005 s (50.194 %) Hessian update/contruction : 0.001 s ( 5.667 %) Making the step : 0.002 s (22.798 %) Converting the step to Cartesian: 0.000 s ( 3.735 %) Storing new data : 0.000 s ( 0.389 %) Checking convergence : 0.000 s ( 1.015 %) Final printing : 0.001 s (15.263 %) Total time : 0.009 s Time for energy+gradient : 136.853 s Time for complete geometry iter : 150.267 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.613655 10.551279 -0.000000 C -1.875770 10.357899 -0.000000 C -3.092391 9.979650 -0.000000 C 0.660220 10.535356 -0.000000 C -4.246899 9.435320 -0.000000 C 1.920913 10.335639 0.000000 C -5.318720 8.745783 -0.000000 C 3.141535 9.971553 0.000000 C -6.299770 7.930034 -0.000000 C 4.309844 9.458151 0.000000 C 5.406218 8.808949 0.000000 C -7.177114 7.004593 -0.000000 C 6.418081 8.031900 0.000000 C -7.944663 5.986070 -0.000000 C 7.322925 7.133721 0.000000 C -8.591499 4.885987 0.000000 C -8.014001 -6.068009 0.000000 C -7.274558 -7.106798 -0.000000 C -6.417869 -8.051417 -0.000000 C -8.632525 -4.951829 0.000000 C -5.443528 -8.875024 -0.000000 C -9.128835 -3.777570 0.000000 C -4.361313 -9.548666 -0.000000 C -9.492968 -2.553734 0.000000 C -3.178124 -10.028137 -0.000000 C -9.725596 -1.299861 0.000000 C -9.726893 1.248781 0.000000 C -1.939192 -10.324632 -0.000000 C -9.489238 2.501874 0.000000 C -0.668343 -10.445722 0.000000 C -9.110965 3.721493 0.000000 C 0.604523 -10.401917 0.000000 C 8.733764 -4.985495 -0.000000 C 9.144252 -3.779721 -0.000000 C 9.405442 -2.530861 -0.000000 C 8.113538 -6.100823 -0.000000 C 9.555754 -1.265960 -0.000000 C 7.329007 -7.106867 -0.000000 C 9.548554 1.286608 0.000000 C 6.410636 -7.991136 -0.000000 C 9.392296 2.550688 0.000000 C 5.382501 -8.747003 -0.000000 C 4.270996 -9.369807 -0.000000 C 9.127226 3.798845 0.000000 C 3.091226 -9.856958 0.000000 C 8.716178 5.004308 0.000000 C 1.865434 -10.202681 0.000000 C 8.098657 6.121271 0.000000 C -9.782794 -0.025473 0.000000 C 9.577503 0.010346 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.159640 19.939028 -0.000000 1 C 6.0000 0 12.011 -3.544692 19.573592 -0.000000 2 C 6.0000 0 12.011 -5.843772 18.858806 -0.000000 3 C 6.0000 0 12.011 1.247636 19.908938 -0.000000 4 C 6.0000 0 12.011 -8.025476 17.830171 -0.000000 5 C 6.0000 0 12.011 3.629999 19.531527 0.000000 6 C 6.0000 0 12.011 -10.050924 16.527135 -0.000000 7 C 6.0000 0 12.011 5.936642 18.843504 0.000000 8 C 6.0000 0 12.011 -11.904841 14.985593 -0.000000 9 C 6.0000 0 12.011 8.144426 17.873316 0.000000 10 C 6.0000 0 12.011 10.216271 16.646502 0.000000 11 C 6.0000 0 12.011 -13.562781 13.236763 -0.000000 12 C 6.0000 0 12.011 12.128416 15.178091 0.000000 13 C 6.0000 0 12.011 -15.013237 11.312034 -0.000000 14 C 6.0000 0 12.011 13.838323 13.480779 0.000000 15 C 6.0000 0 12.011 -16.235579 9.233178 0.000000 16 C 6.0000 0 12.011 -15.144268 -11.466876 0.000000 17 C 6.0000 0 12.011 -13.746922 -13.429903 -0.000000 18 C 6.0000 0 12.011 -12.128016 -15.214973 -0.000000 19 C 6.0000 0 12.011 -16.313108 -9.357600 0.000000 20 C 6.0000 0 12.011 -10.286777 -16.771366 -0.000000 21 C 6.0000 0 12.011 -17.250998 -7.138573 0.000000 22 C 6.0000 0 12.011 -8.241688 -18.044363 -0.000000 23 C 6.0000 0 12.011 -17.939110 -4.825857 0.000000 24 C 6.0000 0 12.011 -6.005785 -18.950433 -0.000000 25 C 6.0000 0 12.011 -18.378713 -2.456382 0.000000 26 C 6.0000 0 12.011 -18.381163 2.359854 0.000000 27 C 6.0000 0 12.011 -3.664542 -19.510727 -0.000000 28 C 6.0000 0 12.011 -17.932061 4.727857 0.000000 29 C 6.0000 0 12.011 -1.262984 -19.739553 0.000000 30 C 6.0000 0 12.011 -17.217229 7.032603 0.000000 31 C 6.0000 0 12.011 1.142383 -19.656775 0.000000 32 C 6.0000 0 12.011 16.504421 -9.421220 -0.000000 33 C 6.0000 0 12.011 17.280132 -7.142638 -0.000000 34 C 6.0000 0 12.011 17.773710 -4.782633 -0.000000 35 C 6.0000 0 12.011 15.332365 -11.528884 -0.000000 36 C 6.0000 0 12.011 18.057758 -2.392318 -0.000000 37 C 6.0000 0 12.011 13.849816 -13.430033 -0.000000 38 C 6.0000 0 12.011 18.044152 2.431338 0.000000 39 C 6.0000 0 12.011 12.114347 -15.101058 -0.000000 40 C 6.0000 0 12.011 17.748867 4.820101 0.000000 41 C 6.0000 0 12.011 10.171453 -16.529440 -0.000000 42 C 6.0000 0 12.011 8.071012 -17.706370 -0.000000 43 C 6.0000 0 12.011 17.247958 7.178777 0.000000 44 C 6.0000 0 12.011 5.841571 -18.626951 0.000000 45 C 6.0000 0 12.011 16.471189 9.456772 0.000000 46 C 6.0000 0 12.011 3.525160 -19.280273 0.000000 47 C 6.0000 0 12.011 15.304243 11.567526 0.000000 48 C 6.0000 0 12.011 -18.486801 -0.048138 0.000000 49 C 6.0000 0 12.011 18.098857 0.019551 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.276843652600 0.00000000 0.00000000 C 2 1 0 1.274063523992 171.44057719 0.00000000 C 1 2 3 1.273975194339 170.57277685 0.00000000 C 3 2 1 1.276395292762 172.02745311 0.00000000 C 4 1 2 1.276413721464 171.71422092 0.00000000 C 5 3 2 1.274464853985 172.48857004 0.00000000 C 6 4 1 1.273765514688 172.39317800 0.00000000 C 7 5 3 1.275894272980 173.01077843 0.00000000 C 8 6 4 1.276137670530 172.88613899 0.00000000 C 10 8 6 1.274165421828 173.09129848 0.00000000 C 9 7 5 1.275215156462 173.21545936 0.00000000 C 11 10 8 1.275803157816 173.10923007 0.00000000 C 12 9 7 1.275350949714 173.52955700 0.00000000 C 13 11 10 1.274938158918 172.73387781 0.00000000 C 14 12 9 1.276158079696 173.45369974 0.00000000 C 16 14 12 10.969208733620 146.52713724 0.00000000 C 17 16 14 1.275092074784 147.57335871 0.00000000 C 18 17 16 1.275232745660 173.23915173 0.00000000 C 17 16 14 1.276099677727 25.97485934 180.00000000 C 19 18 17 1.275801963058 172.41307790 0.00000000 C 20 17 16 1.274835977750 173.91903404 0.00000000 C 21 19 18 1.274747523442 171.69310813 0.00000000 C 22 20 17 1.276859011347 173.65780084 0.00000000 C 23 21 19 1.276647767451 170.15874585 0.00000000 C 24 22 20 1.275269141744 173.94089457 0.00000000 C 26 24 22 2.548642403446 169.51870920 0.00000000 C 25 23 21 1.273915905424 171.39902167 0.00000000 C 27 26 24 1.275430660815 169.23199388 0.00000000 C 28 25 23 1.276605520024 171.98422584 0.00000000 C 16 14 12 1.275104618617 173.58606229 0.00000000 C 30 28 25 1.273618889373 172.58615987 0.00000000 C 32 30 28 9.768427876962 148.29592687 0.00000000 C 33 32 30 1.273731230733 142.47548440 0.00000000 C 34 33 32 1.275881431671 173.01232534 0.00000000 C 33 32 30 1.276179896198 27.24681071 180.00000000 C 35 34 33 1.273799850001 174.96409505 0.00000000 C 36 33 32 1.275780101551 171.13038825 0.00000000 C 37 35 34 2.552578910208 173.06156137 0.00000000 C 38 36 33 1.274886517390 171.86392910 0.00000000 C 39 37 35 1.273700417974 173.11478524 0.00000000 C 40 38 36 1.276086437855 172.40647803 0.00000000 C 42 40 38 1.274099686563 172.94033192 0.00000000 C 41 39 37 1.275993394363 175.05714203 0.00000000 C 43 42 40 1.276389978410 173.17369751 0.00000000 C 44 41 39 1.273617619685 173.16090719 0.00000000 C 45 43 42 1.273613449564 173.31389894 0.00000000 C 15 13 11 1.275466311085 172.24726644 0.00000000 C 27 26 24 1.275479647901 2.54108602 180.00000000 C 37 35 34 1.276491413234 174.19942385 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.412884819250 0.00000000 0.00000000 C 2 1 0 2.407631137563 171.44057719 0.00000000 C 1 2 3 2.407464218710 170.57277685 0.00000000 C 3 2 1 2.412037541946 172.02745311 0.00000000 C 4 1 2 2.412072367147 171.71422092 0.00000000 C 5 3 2 2.408389541340 172.48857004 0.00000000 C 6 4 1 2.407067981594 172.39317800 0.00000000 C 7 5 3 2.411090751770 173.01077843 0.00000000 C 8 6 4 2.411550706483 172.88613899 0.00000000 C 10 8 6 2.407823696566 173.09129848 0.00000000 C 9 7 5 2.409807407539 173.21545936 0.00000000 C 11 10 8 2.410918569064 173.10923007 0.00000000 C 12 9 7 2.410064019596 173.52955700 0.00000000 C 13 11 10 2.409283958041 172.73387781 0.00000000 C 14 12 9 2.411589274217 173.45369974 0.00000000 C 16 14 12 20.728800412359 146.52713724 0.00000000 C 17 16 14 2.409574816876 147.57335871 0.00000000 C 18 17 16 2.409840646306 173.23915173 0.00000000 C 17 16 14 2.411478910489 25.97485934 180.00000000 C 19 18 17 2.410916311299 172.41307790 0.00000000 C 20 17 16 2.409090863617 173.91903404 0.00000000 C 21 19 18 2.408923709200 171.69310813 0.00000000 C 22 20 17 2.412913843075 173.65780084 0.00000000 C 23 21 19 2.412514649964 170.15874585 0.00000000 C 24 22 20 2.409909424937 173.94089457 0.00000000 C 26 24 22 4.816236155811 169.51870920 0.00000000 C 25 23 21 2.407352178898 171.39902167 0.00000000 C 27 26 24 2.410214651747 169.23199388 0.00000000 C 28 25 23 2.412434813897 171.98422584 0.00000000 C 16 14 12 2.409598521284 173.58606229 0.00000000 C 30 28 25 2.406790899904 172.58615987 0.00000000 C 32 30 28 18.459653446420 148.29592687 0.00000000 C 33 32 30 2.407003194309 142.47548440 0.00000000 C 34 33 32 2.411066485213 173.01232534 0.00000000 C 33 32 30 2.411630501431 27.24681071 180.00000000 C 35 34 33 2.407132865931 174.96409505 0.00000000 C 36 33 32 2.410874999037 171.13038825 0.00000000 C 37 35 34 4.823675075517 173.06156137 0.00000000 C 38 36 33 2.409186369696 171.86392910 0.00000000 C 39 37 35 2.406944966632 173.11478524 0.00000000 C 40 38 36 2.411453890757 172.40647803 0.00000000 C 42 40 38 2.407699474919 172.94033192 0.00000000 C 41 39 37 2.411278064039 175.05714203 0.00000000 C 43 42 40 2.412027499277 173.17369751 0.00000000 C 44 41 39 2.406788500541 173.16090719 0.00000000 C 45 43 42 2.406780620154 173.31389894 0.00000000 C 15 13 11 2.410282020993 172.24726644 0.00000000 C 27 26 24 2.410307223922 2.54108602 180.00000000 C 37 35 34 2.412219183314 174.19942385 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27261 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66539 la=0 lb=0: 7752 shell pairs la=1 lb=0: 10836 shell pairs la=1 lb=1: 3833 shell pairs la=2 lb=0: 2640 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.54 MB left = 7457.46 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3015.298418635130 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.100e-08 Time for diagonalization ... 0.182 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.571e-06 Time for construction of square roots ... 0.153 sec Total time needed ... 0.350 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303093 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.5 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5220063073666097 0.00e+00 1.44e-03 6.32e-03 4.02e-02 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.032) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5265721677815236 -4.57e-03 1.24e-03 4.89e-03 2.84e-02 0.700 2.4 ***Turning on AO-DIIS*** 3 -1903.5298747333272331 -3.30e-03 9.85e-04 3.24e-03 1.99e-02 0.700 1.4 4 -1903.5321808430580859 -2.31e-03 2.36e-03 7.44e-03 1.39e-02 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1903.5375762314124586 -5.40e-03 1.15e-04 2.99e-04 1.35e-04 1.9 *** Restarting incremental Fock matrix formation *** 6 -1903.5375821807137982 -5.95e-06 1.43e-04 3.04e-04 2.66e-04 1.1 7 -1903.5375840610722662 -1.88e-06 1.60e-04 2.92e-04 3.57e-04 1.1 8 -1903.5375904493885173 -6.39e-06 7.15e-05 2.08e-04 1.20e-04 1.1 9 -1903.5375903221192857 1.27e-07 4.41e-05 1.53e-04 1.17e-04 1.2 10 -1903.5375911431501663 -8.21e-07 3.56e-05 8.65e-05 6.53e-05 1.2 11 -1903.5375910323582502 1.11e-07 1.96e-05 8.50e-05 4.40e-05 1.3 12 -1903.5375913238585781 -2.92e-07 1.79e-05 5.24e-05 1.50e-05 1.3 13 -1903.5375912569952561 6.69e-08 1.01e-05 2.76e-05 3.45e-05 1.4 14 -1903.5375913467059945 -8.97e-08 7.56e-06 2.96e-05 5.53e-06 1.6 15 -1903.5375913380194106 8.69e-09 4.23e-06 2.11e-05 7.98e-06 1.7 16 -1903.5375913506222787 -1.26e-08 2.46e-06 8.43e-06 1.30e-06 2.1 17 -1903.5375913496663998 9.56e-10 1.35e-06 5.57e-06 2.71e-06 1.6 18 -1903.5375913509096790 -1.24e-09 1.03e-06 3.29e-06 6.95e-07 1.9 19 -1903.5375913507996302 1.10e-10 5.15e-07 1.82e-06 1.08e-06 1.9 20 -1903.5375913509533348 -1.54e-10 5.41e-07 1.69e-06 2.58e-07 1.7 21 -1903.5375913509433303 1.00e-11 2.63e-07 9.39e-07 3.97e-07 1.7 22 -1903.5375913509606107 -1.73e-11 3.27e-07 1.13e-06 2.04e-07 1.7 23 -1903.5375913509660677 -5.46e-12 1.89e-07 8.50e-07 2.99e-07 1.8 24 -1903.5375913509778911 -1.18e-11 1.41e-07 5.27e-07 6.49e-08 2.1 25 -1903.5375913509751626 2.73e-12 8.05e-08 3.16e-07 8.21e-08 1.9 *** Restarting incremental Fock matrix formation *** 26 -1903.5375913509715247 3.64e-12 7.78e-08 1.44e-07 3.11e-08 2.0 27 -1903.5375913509715247 0.00e+00 3.84e-08 9.32e-08 5.32e-08 2.1 ***Energy convergence achieved*** 28 -1903.5375913509769816 -5.46e-12 3.95e-08 8.99e-08 9.90e-09 2.1 29 -1903.5375913509742531 2.73e-12 2.12e-08 3.83e-08 1.54e-08 2.1 30 -1903.5375913509824386 -8.19e-12 2.05e-08 5.45e-08 7.56e-09 2.1 31 -1903.5375913509760721 6.37e-12 1.34e-08 2.04e-08 1.08e-08 2.2 32 -1903.5375913509660677 1.00e-11 4.92e-09 1.30e-08 1.72e-09 3.2 33 -1903.5375913509687962 -2.73e-12 1.71e-09 4.19e-09 1.14e-09 3.2 34 -1903.5375913509615202 7.28e-12 1.50e-09 3.59e-09 1.24e-09 2.3 35 -1903.5375913509797101 -1.82e-11 3.97e-10 7.78e-10 1.15e-09 2.4 36 -1903.5375913509678867 1.18e-11 0.00e+00 0.00e+00 9.97e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 37 -1903.5375913509678867 0.00e+00 0.00e+00 0.00e+00 9.97e-10 1.2 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 37 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53759135096789 Eh -51797.89121 eV Components: Nuclear Repulsion : 3015.29841863513047 Eh 82050.44133 eV Electronic Energy : -4918.83600998609836 Eh -133848.33255 eV One Electron Energy: -8547.51966059247752 Eh -232589.83460 eV Two Electron Energy: 3628.68365060637916 Eh 98741.50205 eV Virial components: Potential Energy : -3799.25594356924921 Eh -103383.01012 eV Kinetic Energy : 1895.71835221828155 Eh 51585.11890 eV Virial Ratio : 2.00412468398775 DFT components: N(Alpha) : 149.999999679684 electrons N(Beta) : 149.999999679684 electrons N(Total) : 299.999999359369 electrons E(X) : -259.531858919692 Eh E(C) : -9.788420289718 Eh E(XC) : -269.320279209410 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 1.3487e-04 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9709e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 17 sec Finished LeanSCF after 77.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.1 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019119982 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002605015 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.554106317562 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001962 0.000028427 -0.000000000 2 C : -0.000006166 0.000027358 -0.000000000 3 C : -0.000009741 0.000025011 -0.000000000 4 C : 0.000002244 0.000027408 -0.000000000 5 C : -0.000012391 0.000022097 -0.000000000 6 C : 0.000005841 0.000025354 0.000000000 7 C : -0.000014203 0.000019203 -0.000000000 8 C : 0.000008603 0.000023100 0.000000000 9 C : -0.000015623 0.000016629 -0.000000000 10 C : 0.000010912 0.000021299 0.000000000 11 C : 0.000013312 0.000020051 0.000000000 12 C : -0.000016851 0.000014284 -0.000000000 13 C : 0.000016269 0.000019067 0.000000000 14 C : -0.000018142 0.000012200 -0.000000000 15 C : 0.000019832 0.000017467 0.000000000 16 C : -0.000019443 0.000010132 0.000000000 17 C : -0.000018707 -0.000011692 -0.000000000 18 C : -0.000018486 -0.000014650 -0.000000000 19 C : -0.000017897 -0.000018447 -0.000000000 20 C : -0.000019051 -0.000009324 0.000000000 21 C : -0.000016162 -0.000022440 -0.000000000 22 C : -0.000019950 -0.000007209 0.000000000 23 C : -0.000013141 -0.000025798 -0.000000000 24 C : -0.000020888 -0.000005041 0.000000000 25 C : -0.000008803 -0.000026973 -0.000000000 26 C : -0.000022267 -0.000002719 0.000000000 27 C : -0.000022942 0.000002788 0.000000000 28 C : -0.000004390 -0.000026658 0.000000000 29 C : -0.000021942 0.000005410 0.000000000 30 C : -0.000000568 -0.000025344 0.000000000 31 C : -0.000020923 0.000007906 0.000000000 32 C : 0.000002442 -0.000023830 0.000000000 33 C : 0.000025361 -0.000011343 -0.000000000 34 C : 0.000023253 -0.000006591 -0.000000000 35 C : 0.000019757 -0.000002993 -0.000000000 36 C : 0.000023822 -0.000015383 -0.000000000 37 C : 0.000017135 -0.000001002 0.000000000 38 C : 0.000020412 -0.000018368 -0.000000000 39 C : 0.000016933 0.000001080 0.000000000 40 C : 0.000016447 -0.000019982 -0.000000000 41 C : 0.000019355 0.000003033 -0.000000000 42 C : 0.000012941 -0.000020594 0.000000000 43 C : 0.000010005 -0.000021028 0.000000000 44 C : 0.000022667 0.000006508 -0.000000000 45 C : 0.000007427 -0.000021617 0.000000000 46 C : 0.000024664 0.000011018 0.000000000 47 C : 0.000005015 -0.000022541 0.000000000 48 C : 0.000023072 0.000014733 0.000000000 49 C : -0.000022013 -0.000000036 0.000000000 50 C : 0.000014930 0.000000037 0.000000000 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0001713695 RMS gradient ... 0.0000139923 MAX gradient ... 0.0000284272 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002155056 0.001052479 0.000000000 2 C : -0.001881193 -0.000452864 -0.000000000 3 C : 0.001595716 0.000407657 -0.000000000 4 C : -0.001838353 0.000003073 -0.000000000 5 C : -0.001049610 -0.000698393 0.000000000 6 C : 0.001854504 -0.000761725 0.000000000 7 C : 0.000845286 0.000431399 0.000000000 8 C : -0.001798653 0.000335409 -0.000000000 9 C : -0.000079024 -0.000169010 -0.000000000 10 C : 0.001219812 -0.000906650 0.000000000 11 C : -0.001302832 0.000526006 0.000000000 12 C : 0.000011185 -0.000204766 -0.000000000 13 C : 0.000382747 -0.000614468 -0.000000000 14 C : 0.000671147 0.001001448 0.000000000 15 C : -0.000760035 0.000244644 0.000000000 16 C : -0.000544895 -0.001247822 -0.000000000 17 C : 0.000812171 -0.001065213 0.000000000 18 C : -0.000015590 0.000398940 -0.000000000 19 C : 0.000074436 0.000293666 -0.000000000 20 C : -0.000480073 0.001421718 -0.000000000 21 C : 0.000627739 -0.000322639 0.000000000 22 C : 0.000963285 -0.002467835 0.000000000 23 C : -0.001665160 -0.000493343 -0.000000000 24 C : -0.000200312 0.002249044 0.000000000 25 C : 0.001814721 -0.000521628 0.000000000 26 C : -0.001448465 -0.000602049 -0.000000000 27 C : -0.001563056 0.000298793 0.000000000 28 C : -0.001745864 0.000597284 -0.000000000 29 C : -0.000331869 -0.002254028 -0.000000000 30 C : 0.002142123 0.000127708 0.000000000 31 C : 0.000831276 0.002369165 0.000000000 32 C : -0.002116569 0.000010588 -0.000000000 33 C : 0.003200079 0.002010014 0.000000000 34 C : -0.001506022 -0.002873883 -0.000000000 35 C : -0.000774030 0.002852139 0.000000000 36 C : 0.000034339 -0.000238927 -0.000000000 37 C : 0.000917672 -0.003855479 0.000000000 38 C : -0.000792603 -0.000411591 0.000000000 39 C : 0.000892295 0.003866712 0.000000000 40 C : 0.000576146 0.000651357 -0.000000000 41 C : -0.000756174 -0.002877730 -0.000000000 42 C : -0.001414019 -0.000650895 0.000000000 43 C : 0.001394056 0.000865276 -0.000000000 44 C : -0.001503757 0.002896325 -0.000000000 45 C : -0.001958521 -0.000438052 0.000000000 46 C : 0.003279297 -0.002006234 0.000000000 47 C : 0.001969297 0.000619080 0.000000000 48 C : -0.000171864 0.000415389 -0.000000000 49 C : 0.002080295 0.000206206 -0.000000000 50 C : -0.002646137 -0.000016294 0.000000000 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000063599 Norm of the Cartesian gradient ... 0.0145813125 RMS gradient ... 0.0011905592 MAX gradient ... 0.0038667120 ------- TIMINGS ------- Total SCF gradient time .... 1.224 sec Densities .... 0.031 sec ( 2.5%) One electron gradient .... 0.066 sec ( 5.4%) RI-J Coulomb gradient .... 0.345 sec ( 28.2%) XC gradient .... 0.653 sec ( 53.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.554106318 Eh Current gradient norm .... 0.014581313 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.988897119 Lowest eigenvalues of augmented Hessian: -0.000823342 0.010433040 0.010586938 0.011419194 0.013023686 Length of the computed step .... 0.150270211 The final length of the internal step .... 0.150270211 Converting the step to Cartesian space: Initial RMS(Int)= 0.0118799033 Transforming coordinates: Iter 0: RMS(Cart)= 0.0422407894 RMS(Int)= 0.0118792742 done Storing new coordinates .... done The predicted energy change is .... -0.000420967 Previously predicted energy change .... -0.001199346 Actually observed energy change .... -0.001503976 Ratio of predicted to observed change .... 1.253996889 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0015039757 0.0000050000 NO RMS gradient 0.0011774397 0.0001000000 NO MAX gradient 0.0050193742 0.0003000000 NO RMS step 0.0118799033 0.0020000000 NO MAX step 0.0997458056 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0528 Max(Angles) 1.64 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2768 0.000318 -0.0018 1.2751 2. B(C 2,C 1) 1.2741 -0.001591 0.0024 1.2765 3. B(C 3,C 0) 1.2740 -0.001876 0.0025 1.2765 4. B(C 4,C 2) 1.2764 0.000077 -0.0014 1.2749 5. B(C 5,C 3) 1.2764 0.000022 -0.0017 1.2747 6. B(C 6,C 4) 1.2745 -0.001164 0.0020 1.2765 7. B(C 7,C 5) 1.2738 -0.001918 0.0025 1.2763 8. B(C 8,C 6) 1.2759 -0.000215 -0.0009 1.2749 9. B(C 9,C 7) 1.2761 -0.000096 -0.0015 1.2746 10. B(C 10,C 9) 1.2742 -0.001604 0.0022 1.2764 11. B(C 11,C 8) 1.2752 -0.000383 0.0013 1.2765 12. B(C 12,C 10) 1.2758 -0.000253 -0.0012 1.2746 13. B(C 13,C 11) 1.2754 -0.000535 -0.0002 1.2751 14. B(C 14,C 12) 1.2749 -0.000994 0.0017 1.2766 15. B(C 15,C 13) 1.2762 0.000665 0.0002 1.2764 16. B(C 17,C 16) 1.2751 -0.001104 -0.0001 1.2750 17. B(C 18,C 17) 1.2752 -0.000800 0.0013 1.2765 18. B(C 19,C 16) 1.2761 0.000238 0.0002 1.2763 19. B(C 20,C 18) 1.2758 -0.000688 -0.0008 1.2750 20. B(C 21,C 19) 1.2748 -0.001259 0.0007 1.2756 21. B(C 22,C 20) 1.2747 -0.001438 0.0020 1.2767 22. B(C 22,C 0) 20.4463 0.000228 -0.0207 20.4257 23. B(C 23,C 21) 1.2769 0.001375 -0.0013 1.2756 24. B(C 24,C 22) 1.2766 0.000019 -0.0015 1.2751 25. B(C 25,C 23) 1.2753 -0.000902 0.0011 1.2764 26. B(C 27,C 24) 1.2739 -0.001822 0.0025 1.2764 27. B(C 28,C 26) 1.2754 -0.000521 0.0010 1.2764 28. B(C 29,C 27) 1.2766 0.000043 -0.0017 1.2749 29. B(C 30,C 28) 1.2769 0.001786 -0.0012 1.2758 30. B(C 30,C 15) 1.2751 -0.000709 0.0005 1.2756 31. B(C 31,C 29) 1.2736 -0.002077 0.0027 1.2763 32. B(C 32,C 22) 13.8674 -0.000052 0.0032 13.8706 33. B(C 32,C 0) 18.1319 0.000438 -0.0349 18.0970 34. B(C 33,C 32) 1.2737 -0.004293 0.0009 1.2747 35. B(C 34,C 33) 1.2759 -0.000976 -0.0017 1.2742 36. B(C 35,C 32) 1.2762 -0.000185 0.0010 1.2772 37. B(C 36,C 34) 1.2738 -0.003627 0.0016 1.2754 38. B(C 37,C 35) 1.2758 -0.000294 -0.0009 1.2749 39. B(C 39,C 37) 1.2749 -0.001068 0.0017 1.2766 40. B(C 40,C 38) 1.2737 -0.003632 0.0016 1.2753 41. B(C 41,C 39) 1.2761 -0.000163 -0.0013 1.2748 42. B(C 42,C 41) 1.2741 -0.001677 0.0023 1.2764 43. B(C 43,C 40) 1.2760 -0.000962 -0.0017 1.2743 44. B(C 44,C 42) 1.2764 -0.000023 -0.0016 1.2748 45. B(C 45,C 32) 9.9898 0.000853 -0.0528 9.9370 46. B(C 45,C 22) 19.5655 0.000394 -0.0268 19.5387 47. B(C 45,C 0) 10.8542 -0.000247 0.0060 10.8602 48. B(C 45,C 43) 1.2736 -0.004305 0.0009 1.2746 49. B(C 46,C 44) 1.2736 -0.002012 0.0026 1.2762 50. B(C 46,C 31) 1.2766 0.000045 -0.0017 1.2748 51. B(C 47,C 45) 1.2763 -0.000047 0.0009 1.2772 52. B(C 47,C 14) 1.2755 -0.000387 -0.0008 1.2746 53. B(C 48,C 45) 19.1706 -0.000022 -0.0009 19.1697 54. B(C 48,C 32) 19.1694 0.000141 -0.0075 19.1619 55. B(C 48,C 22) 10.9583 0.000233 -0.0134 10.9448 56. B(C 48,C 0) 13.9979 -0.000065 0.0010 13.9989 57. B(C 48,C 26) 1.2755 -0.000352 0.0024 1.2779 58. B(C 48,C 25) 1.2757 -0.000434 0.0024 1.2780 59. B(C 49,C 38) 1.2766 0.000233 0.0008 1.2774 60. B(C 49,C 36) 1.2765 0.000225 0.0008 1.2773 61. A(C 1,C 0,C 3) 170.57 -0.001356 0.20 170.77 62. A(C 0,C 1,C 2) 171.44 -0.000938 0.13 171.57 63. A(C 1,C 2,C 4) 172.03 -0.000336 0.02 172.05 64. A(C 0,C 3,C 5) 171.71 -0.000314 0.03 171.74 65. A(C 2,C 4,C 6) 172.49 0.000042 -0.05 172.44 66. A(C 3,C 5,C 7) 172.39 0.000685 -0.15 172.25 67. A(C 4,C 6,C 8) 173.01 0.000345 -0.09 172.92 68. A(C 5,C 7,C 9) 172.89 0.001185 -0.21 172.67 69. A(C 6,C 8,C 11) 173.22 0.000485 -0.11 173.10 70. A(C 7,C 9,C 10) 173.09 0.001251 -0.19 172.90 71. A(C 9,C 10,C 12) 173.11 0.000962 -0.09 173.02 72. A(C 8,C 11,C 13) 173.53 0.000542 -0.10 173.43 73. A(C 10,C 12,C 14) 172.73 0.000231 0.09 172.83 74. A(C 11,C 13,C 15) 173.45 0.000385 -0.06 173.39 75. A(C 12,C 14,C 47) 172.25 -0.000817 0.35 172.59 76. A(C 13,C 15,C 30) 173.59 0.000204 -0.01 173.58 77. A(C 17,C 16,C 19) 173.55 0.000788 -0.25 173.30 78. A(C 16,C 17,C 18) 173.24 0.000589 -0.18 173.05 79. A(C 17,C 18,C 20) 172.41 0.000086 -0.06 172.35 80. A(C 16,C 19,C 21) 173.92 0.000817 -0.25 173.67 81. A(C 18,C 20,C 22) 171.69 -0.000814 0.18 171.88 82. A(C 19,C 21,C 23) 173.66 0.000517 -0.18 173.48 83. A(C 20,C 22,C 24) 170.16 -0.001605 0.38 170.54 84. A(C 21,C 23,C 25) 173.94 0.000024 -0.03 173.91 85. A(C 22,C 24,C 27) 171.40 -0.000877 0.22 171.62 86. A(C 23,C 25,C 48) 172.06 -0.001329 0.30 172.36 87. A(C 28,C 26,C 48) 171.77 -0.001692 0.44 172.22 88. A(C 24,C 27,C 29) 171.98 0.000039 0.00 171.98 89. A(C 26,C 28,C 30) 173.51 -0.000581 0.18 173.69 90. A(C 27,C 29,C 31) 172.59 0.000526 -0.11 172.47 91. A(C 15,C 30,C 28) 173.19 -0.000180 0.07 173.26 92. A(C 29,C 31,C 46) 172.99 0.000864 -0.19 172.81 93. A(C 33,C 32,C 35) 169.72 -0.003583 0.98 170.71 94. A(C 32,C 33,C 34) 173.01 -0.000342 0.11 173.12 95. A(C 33,C 34,C 36) 174.96 0.002005 -0.51 174.46 96. A(C 32,C 35,C 37) 171.13 -0.002707 0.77 171.91 97. A(C 34,C 36,C 49) 174.20 0.001884 -0.68 173.52 98. A(C 35,C 37,C 39) 171.86 -0.001354 0.43 172.30 99. A(C 40,C 38,C 49) 174.25 0.001748 -0.66 173.60 100. A(C 37,C 39,C 41) 172.41 -0.000526 0.21 172.62 101. A(C 38,C 40,C 43) 175.06 0.001718 -0.47 174.59 102. A(C 39,C 41,C 42) 172.94 0.000194 0.03 172.97 103. A(C 41,C 42,C 44) 173.17 0.000658 -0.10 173.07 104. A(C 40,C 43,C 45) 173.16 -0.000782 0.18 173.34 105. A(C 42,C 44,C 46) 173.31 0.000955 -0.18 173.13 106. A(C 43,C 45,C 47) 169.89 -0.004160 1.07 170.96 107. A(C 31,C 46,C 44) 173.23 0.000990 -0.21 173.02 108. A(C 14,C 47,C 45) 171.48 -0.002628 0.76 172.23 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 174.92 0.001184 -0.38 174.54 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 -0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 177.72 0.005019 -1.64 176.09 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 0.00 0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00 115. D(C 5,C 3,C 0,C 1) -0.00 0.000000 -0.00 -0.00 116. D(C 6,C 4,C 2,C 1) -0.00 0.000000 -0.00 -0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) -0.00 0.000000 0.00 0.00 119. D(C 9,C 7,C 5,C 3) -0.00 0.000000 -0.00 -0.00 120. D(C 11,C 8,C 6,C 4) 0.00 -0.000000 -0.00 0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 0.000000 -0.00 -0.00 123. D(C 13,C 11,C 8,C 6) 0.00 -0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 -0.000000 -0.00 -0.00 125. D(C 15,C 13,C 11,C 8) -0.00 -0.000000 -0.00 -0.00 126. D(C 47,C 14,C 12,C 10) 0.00 -0.000000 0.00 0.00 127. D(C 30,C 15,C 13,C 11) 0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 0.000000 0.00 0.00 129. D(C 20,C 18,C 17,C 16) -0.00 0.000000 -0.00 -0.00 130. D(C 21,C 19,C 16,C 17) -0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) -0.00 -0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) 0.00 0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) 0.00 -0.000000 0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) -0.00 0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 0.000000 0.00 0.00 138. D(C 29,C 27,C 24,C 22) 0.00 -0.000000 0.00 0.00 139. D(C 30,C 28,C 26,C 48) -0.00 -0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) 0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) -0.00 -0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) 0.00 -0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 0.00 -0.00 145. D(C 36,C 34,C 33,C 32) 0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 0.000000 -0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 -0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) 0.00 0.000000 0.00 0.00 149. D(C 40,C 38,C 36,C 34) 0.00 -0.000000 0.00 0.00 150. D(C 41,C 39,C 37,C 35) -0.00 0.000000 -0.00 -0.00 151. D(C 43,C 40,C 38,C 49) 0.00 -0.000000 -0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) -0.00 0.000000 -0.00 -0.00 154. D(C 45,C 43,C 40,C 38) -0.00 -0.000000 0.00 -0.00 155. D(C 46,C 44,C 42,C 41) 0.00 0.000000 -0.00 0.00 156. D(C 47,C 45,C 43,C 40) 0.00 -0.000000 -0.00 -0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 -0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) -0.00 -0.000000 0.00 0.00 160. D(C 45,C 47,C 14,C 12) -0.00 -0.000000 0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.318 %) Internal coordinates : 0.000 s ( 0.583 %) B/P matrices and projection : 0.005 s (50.578 %) Hessian update/contruction : 0.001 s ( 5.958 %) Making the step : 0.002 s (22.686 %) Converting the step to Cartesian: 0.000 s ( 2.926 %) Storing new data : 0.000 s ( 0.371 %) Checking convergence : 0.000 s ( 0.986 %) Final printing : 0.001 s (15.573 %) Total time : 0.009 s Time for energy+gradient : 138.885 s Time for complete geometry iter : 151.935 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.619267 10.542098 -0.000000 C -1.879849 10.350440 -0.000000 C -3.100085 9.975621 -0.000000 C 0.657168 10.529022 -0.000000 C -4.255291 9.436192 -0.000000 C 1.916713 10.332972 -0.000000 C -5.330785 8.748604 -0.000000 C 3.139816 9.968377 0.000000 C -6.312112 7.934673 -0.000000 C 4.304908 9.451479 0.000000 C 5.398742 8.793684 0.000000 C -7.189699 7.007679 -0.000000 C 6.403076 8.008902 0.000000 C -7.954558 5.987449 0.000000 C 7.302958 7.103411 0.000000 C -8.597529 4.884852 0.000000 C -8.047837 -6.082347 -0.000000 C -7.303025 -7.117161 -0.000000 C -6.437437 -8.055364 -0.000000 C -8.667378 -4.966540 -0.000000 C -5.455876 -8.868995 -0.000000 C -9.159801 -3.789900 0.000000 C -4.367672 -9.536682 -0.000000 C -9.515366 -2.564887 0.000000 C -3.186063 -10.015960 -0.000000 C -9.739031 -1.308309 0.000000 C -9.726669 1.244676 0.000000 C -1.945970 -10.318241 -0.000000 C -9.487821 2.498546 0.000000 C -0.677351 -10.444566 -0.000000 C -9.112858 3.717947 0.000000 C 0.598275 -10.403612 0.000000 C 8.724701 -4.956017 -0.000000 C 9.174626 -3.763333 -0.000000 C 9.478376 -2.525850 -0.000000 C 8.086772 -6.062497 -0.000000 C 9.661420 -1.263592 0.000000 C 7.300765 -7.066254 0.000000 C 9.653569 1.289754 0.000000 C 6.386039 -7.956756 0.000000 C 9.464423 2.551010 0.000000 C 5.365905 -8.721235 0.000000 C 4.258445 -9.355780 0.000000 C 9.157530 3.787824 0.000000 C 3.083970 -9.851476 0.000000 C 8.709079 4.980945 0.000000 C 1.857282 -10.203475 0.000000 C 8.077368 6.090986 0.000000 C -9.793640 -0.031481 0.000000 C 9.701047 0.013169 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.170246 19.921677 -0.000000 1 C 6.0000 0 12.011 -3.552399 19.559496 -0.000000 2 C 6.0000 0 12.011 -5.858311 18.851191 -0.000000 3 C 6.0000 0 12.011 1.241867 19.896968 -0.000000 4 C 6.0000 0 12.011 -8.041335 17.831819 -0.000000 5 C 6.0000 0 12.011 3.622062 19.526488 -0.000000 6 C 6.0000 0 12.011 -10.073724 16.532466 -0.000000 7 C 6.0000 0 12.011 5.933393 18.837503 0.000000 8 C 6.0000 0 12.011 -11.928163 14.994358 -0.000000 9 C 6.0000 0 12.011 8.135098 17.860706 0.000000 10 C 6.0000 0 12.011 10.202144 16.617655 0.000000 11 C 6.0000 0 12.011 -13.586562 13.242594 -0.000000 12 C 6.0000 0 12.011 12.100060 15.134631 0.000000 13 C 6.0000 0 12.011 -15.031935 11.314639 0.000000 14 C 6.0000 0 12.011 13.800590 13.423501 0.000000 15 C 6.0000 0 12.011 -16.246975 9.231032 0.000000 16 C 6.0000 0 12.011 -15.208208 -11.493969 -0.000000 17 C 6.0000 0 12.011 -13.800717 -13.449484 -0.000000 18 C 6.0000 0 12.011 -12.164993 -15.222433 -0.000000 19 C 6.0000 0 12.011 -16.378970 -9.385400 -0.000000 20 C 6.0000 0 12.011 -10.310112 -16.759972 -0.000000 21 C 6.0000 0 12.011 -17.309515 -7.161874 0.000000 22 C 6.0000 0 12.011 -8.253705 -18.021718 -0.000000 23 C 6.0000 0 12.011 -17.981437 -4.846935 0.000000 24 C 6.0000 0 12.011 -6.020787 -18.927421 -0.000000 25 C 6.0000 0 12.011 -18.404101 -2.472346 0.000000 26 C 6.0000 0 12.011 -18.380741 2.352097 0.000000 27 C 6.0000 0 12.011 -3.677351 -19.498650 -0.000000 28 C 6.0000 0 12.011 -17.929384 4.721568 0.000000 29 C 6.0000 0 12.011 -1.280007 -19.737370 -0.000000 30 C 6.0000 0 12.011 -17.220805 7.025902 0.000000 31 C 6.0000 0 12.011 1.130575 -19.659977 0.000000 32 C 6.0000 0 12.011 16.487296 -9.365515 -0.000000 33 C 6.0000 0 12.011 17.337530 -7.111669 -0.000000 34 C 6.0000 0 12.011 17.911534 -4.773165 -0.000000 35 C 6.0000 0 12.011 15.281784 -11.456459 -0.000000 36 C 6.0000 0 12.011 18.257437 -2.387842 0.000000 37 C 6.0000 0 12.011 13.796447 -13.353285 0.000000 38 C 6.0000 0 12.011 18.242602 2.437282 0.000000 39 C 6.0000 0 12.011 12.067866 -15.036089 0.000000 40 C 6.0000 0 12.011 17.885167 4.820710 0.000000 41 C 6.0000 0 12.011 10.140090 -16.480746 0.000000 42 C 6.0000 0 12.011 8.047295 -17.679862 0.000000 43 C 6.0000 0 12.011 17.305223 7.157949 0.000000 44 C 6.0000 0 12.011 5.827858 -18.616591 0.000000 45 C 6.0000 0 12.011 16.457775 9.412622 0.000000 46 C 6.0000 0 12.011 3.509753 -19.281774 0.000000 47 C 6.0000 0 12.011 15.264013 11.510296 0.000000 48 C 6.0000 0 12.011 -18.507298 -0.059491 0.000000 49 C 6.0000 0 12.011 18.332323 0.024885 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275067906113 0.00000000 0.00000000 C 2 1 0 1.276505183939 171.56965876 0.00000000 C 1 2 3 1.276501965788 170.76809009 0.00000000 C 3 2 1 1.274945261989 172.04492611 0.00000000 C 4 1 2 1.274711535898 171.73974329 0.00000000 C 5 3 2 1.276504660231 172.43870776 0.00000000 C 6 4 1 1.276288260779 172.24835520 0.00000000 C 7 5 3 1.274945718169 172.91874564 0.00000000 C 8 6 4 1.274607241571 172.67410977 0.00000000 C 10 8 6 1.276387965271 172.90343020 0.00000000 C 9 7 5 1.276509450467 173.10468857 0.00000000 C 11 10 8 1.274586137983 173.01734685 0.00000000 C 12 9 7 1.275099199923 173.42687820 0.00000000 C 13 11 10 1.276597487214 172.82590078 0.00000000 C 14 12 9 1.276374725287 173.38969782 0.00000000 C 16 14 12 10.980965583114 146.88235611 0.00000000 C 17 16 14 1.274984372058 147.12471519 0.00000000 C 18 17 16 1.276506403482 173.04997330 0.00000000 C 17 16 14 1.276266119125 26.17144011 180.00000000 C 19 18 17 1.274933915906 172.35051706 0.00000000 C 20 17 16 1.275523785725 173.66850361 0.00000000 C 21 19 18 1.276712277985 171.87608399 0.00000000 C 22 20 17 1.275571897510 173.47632366 0.00000000 C 23 21 19 1.275110669152 170.54621671 0.00000000 C 24 22 20 1.276328523717 173.90702903 0.00000000 C 26 24 22 2.553015369581 169.62993336 0.00000000 C 25 23 21 1.276402652989 171.62094909 0.00000000 C 27 26 24 1.276415943859 169.49244875 0.00000000 C 28 25 23 1.274893894628 171.98747539 0.00000000 C 16 14 12 1.275629568570 173.57891877 0.00000000 C 30 28 25 1.276282432879 172.47453688 0.00000000 C 32 30 28 9.783409125211 148.00273950 0.00000000 C 33 32 30 1.274726423757 144.50447285 0.00000000 C 34 33 32 1.274216725718 173.12271870 0.00000000 C 33 32 30 1.277204446555 26.19871170 180.00000000 C 35 34 33 1.275461254192 174.46006606 0.00000000 C 36 33 32 1.274886144677 171.90191830 0.00000000 C 37 35 34 2.553357760350 171.57272253 0.00000000 C 38 36 33 1.276603537512 172.29442797 0.00000000 C 39 37 35 1.275359630764 171.64725296 0.00000000 C 40 38 36 1.274795566954 172.61634902 0.00000000 C 42 40 38 1.276367445283 172.96400905 0.00000000 C 41 39 37 1.274320258061 174.59343702 0.00000000 C 43 42 40 1.274796861098 173.07098221 0.00000000 C 44 41 39 1.274616041374 173.33609126 0.00000000 C 32 30 28 1.274814889436 172.80650937 0.00000000 C 15 13 11 1.274642555340 172.59062166 0.00000000 C 27 26 24 1.277913731054 2.72662538 180.00000085 C 37 35 34 1.277374938080 173.52663974 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.409529144706 0.00000000 0.00000000 C 2 1 0 2.412245206175 171.56965876 0.00000000 C 1 2 3 2.412239124752 170.76809009 0.00000000 C 3 2 1 2.409297380900 172.04492611 0.00000000 C 4 1 2 2.408855702598 171.73974329 0.00000000 C 5 3 2 2.412244216510 172.43870776 0.00000000 C 6 4 1 2.411835280811 172.24835520 0.00000000 C 7 5 3 2.409298242956 172.91874564 0.00000000 C 8 6 4 2.408658614881 172.67410977 0.00000000 C 10 8 6 2.412023694996 172.90343020 0.00000000 C 9 7 5 2.412253268744 173.10468857 0.00000000 C 11 10 8 2.408618734879 173.01734685 0.00000000 C 12 9 7 2.409588281437 173.42687820 0.00000000 C 13 11 10 2.412419634086 172.82590078 0.00000000 C 14 12 9 2.411998675051 173.38969782 0.00000000 C 16 14 12 20.751017638100 146.88235611 0.00000000 C 17 16 14 2.409371288219 147.12471519 0.00000000 C 18 17 16 2.412247510779 173.04997330 0.00000000 C 17 16 14 2.411793439149 26.17144011 180.00000000 C 19 18 17 2.409275939910 172.35051706 0.00000000 C 20 17 16 2.410390632322 173.66850361 0.00000000 C 21 19 18 2.412636557207 171.87608399 0.00000000 C 22 20 17 2.410481550419 173.47632366 0.00000000 C 23 21 19 2.409609955139 170.54621671 0.00000000 C 24 22 20 2.411911366736 173.90702903 0.00000000 C 26 24 22 4.824499864199 169.62993336 0.00000000 C 25 23 21 2.412051450760 171.62094909 0.00000000 C 27 26 24 2.412076566864 169.49244875 0.00000000 C 28 25 23 2.409200310655 171.98747539 0.00000000 C 16 14 12 2.410590532929 173.57891877 0.00000000 C 30 28 25 2.411824267675 172.47453688 0.00000000 C 32 30 28 18.487963902755 148.00273950 0.00000000 C 33 32 30 2.408883836574 144.50447285 0.00000000 C 34 33 32 2.407920646869 173.12271870 0.00000000 C 33 32 30 2.413566621015 26.19871170 180.00000000 C 35 34 33 2.410272464850 174.46006606 0.00000000 C 36 33 32 2.409185665370 171.90191830 0.00000000 C 37 35 34 4.825146888984 171.57272253 0.00000000 C 38 36 33 2.412431067493 172.29442797 0.00000000 C 39 37 35 2.410080424403 171.64725296 0.00000000 C 40 38 36 2.409014498280 172.61634902 0.00000000 C 42 40 38 2.411984917837 172.96400905 0.00000000 C 41 39 37 2.408116294643 174.59343702 0.00000000 C 43 42 40 2.409016943858 173.07098221 0.00000000 C 44 41 39 2.408675244100 173.33609126 0.00000000 C 32 30 28 2.409051012479 172.80650937 0.00000000 C 15 13 11 2.408725348234 172.59062166 0.00000000 C 27 26 24 2.414906974470 2.72662538 180.00000085 C 37 35 34 2.413888803305 173.52663974 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27262 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66561 la=0 lb=0: 7762 shell pairs la=1 lb=0: 10818 shell pairs la=1 lb=1: 3838 shell pairs la=2 lb=0: 2644 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.54 MB left = 7457.46 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.727688144510 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.347e-09 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.571e-06 Time for construction of square roots ... 0.146 sec Total time needed ... 0.340 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303101 Total number of batches ... 4751 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.2 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5248318186213510 0.00e+00 1.07e-03 4.10e-03 3.65e-02 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.032) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5287628977530403 -3.93e-03 9.17e-04 3.21e-03 2.58e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1903.5315864838312336 -2.82e-03 6.80e-04 2.28e-03 1.80e-02 0.700 1.4 4 -1903.5335630592735470 -1.98e-03 1.61e-03 5.32e-03 1.26e-02 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1903.5381803866757764 -4.62e-03 7.04e-05 2.14e-04 9.69e-05 2.3 *** Restarting incremental Fock matrix formation *** 6 -1903.5381811029910750 -7.16e-07 8.92e-05 2.52e-04 1.30e-04 1.4 7 -1903.5381790631399781 2.04e-06 5.41e-05 1.67e-04 2.48e-04 1.1 8 -1903.5381823523121056 -3.29e-06 2.60e-05 7.76e-05 2.13e-05 1.1 9 -1903.5381823518682722 4.44e-10 1.42e-05 4.45e-05 2.20e-05 1.6 10 -1903.5381824527503341 -1.01e-07 1.26e-05 4.80e-05 1.20e-05 1.2 11 -1903.5381824044525274 4.83e-08 8.55e-06 3.62e-05 2.42e-05 1.3 12 -1903.5381824676678661 -6.32e-08 3.78e-06 1.66e-05 3.55e-06 1.3 13 -1903.5381824631831478 4.48e-09 2.58e-06 1.15e-05 7.86e-06 1.8 14 -1903.5381824687492553 -5.57e-09 1.32e-06 6.18e-06 1.37e-06 1.4 15 -1903.5381824682908700 4.58e-10 8.90e-07 3.84e-06 2.01e-06 1.5 16 -1903.5381824689184214 -6.28e-10 4.87e-07 1.93e-06 6.16e-07 1.6 17 -1903.5381824688411143 7.73e-11 3.14e-07 1.33e-06 9.89e-07 1.6 18 -1903.5381824689256973 -8.46e-11 2.22e-07 6.77e-07 2.34e-07 6.4 19 -1903.5381824689347923 -9.09e-12 1.45e-07 6.25e-07 2.76e-07 1.7 20 -1903.5381824689393397 -4.55e-12 1.46e-07 3.70e-07 8.38e-08 1.7 21 -1903.5381824689447967 -5.46e-12 7.65e-08 2.91e-07 1.62e-07 1.8 22 -1903.5381824689511632 -6.37e-12 8.43e-08 2.20e-07 3.33e-08 1.7 23 -1903.5381824689566201 -5.46e-12 4.50e-08 1.33e-07 5.61e-08 1.8 24 -1903.5381824689411587 1.55e-11 3.20e-08 6.77e-08 5.83e-09 1.9 25 -1903.5381824689566201 -1.55e-11 1.59e-08 3.36e-08 1.20e-08 1.9 *** Restarting incremental Fock matrix formation *** 26 -1903.5381824689584391 -1.82e-12 8.54e-09 2.05e-08 3.34e-09 2.0 27 -1903.5381824689566201 1.82e-12 3.57e-09 7.98e-09 3.40e-09 2.0 28 -1903.5381824689620771 -5.46e-12 3.46e-09 6.59e-09 1.43e-09 2.1 29 -1903.5381824689475252 1.46e-11 1.49e-09 2.60e-09 2.49e-09 2.6 30 -1903.5381824689475252 0.00e+00 0.00e+00 0.00e+00 9.95e-10 1.0 ***Energy convergence achieved*** ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 30 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53818246894753 Eh -51797.90730 eV Components: Nuclear Repulsion : 3013.72768814450956 Eh 82007.69959 eV Electronic Energy : -4917.26587061345708 Eh -133805.60688 eV One Electron Energy: -8544.37748590365118 Eh -232504.33168 eV Two Electron Energy: 3627.11161529019364 Eh 98698.72480 eV Virial components: Potential Energy : -3799.17532723074919 Eh -103380.81643 eV Kinetic Energy : 1895.63714476180166 Eh 51582.90913 eV Virial Ratio : 2.00416801165190 DFT components: N(Alpha) : 149.999999779817 electrons N(Beta) : 149.999999779817 electrons N(Total) : 299.999999559633 electrons E(X) : -259.515159335541 Eh E(C) : -9.787783604188 Eh E(XC) : -269.302942939729 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 9.6851e-05 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9496e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 5 sec Finished LeanSCF after 65.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.2 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019110070 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604734 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.554687805538 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001976 0.000028199 -0.000000000 2 C : -0.000006074 0.000027131 -0.000000000 3 C : -0.000009623 0.000024941 -0.000000000 4 C : 0.000002187 0.000027400 -0.000000000 5 C : -0.000012327 0.000022210 -0.000000000 6 C : 0.000005837 0.000025624 0.000000000 7 C : -0.000014270 0.000019421 -0.000000000 8 C : 0.000008773 0.000023483 0.000000000 9 C : -0.000015797 0.000016850 -0.000000000 10 C : 0.000011195 0.000021530 0.000000000 11 C : 0.000013528 0.000019867 0.000000000 12 C : -0.000017066 0.000014430 -0.000000000 13 C : 0.000016062 0.000018386 0.000000000 14 C : -0.000018299 0.000012195 0.000000000 15 C : 0.000018876 0.000016547 0.000000000 16 C : -0.000019442 0.000009953 0.000000000 17 C : -0.000019181 -0.000012092 -0.000000000 18 C : -0.000018650 -0.000015066 -0.000000000 19 C : -0.000017710 -0.000018617 -0.000000000 20 C : -0.000019646 -0.000009511 -0.000000000 21 C : -0.000015767 -0.000022216 -0.000000000 22 C : -0.000020410 -0.000007187 0.000000000 23 C : -0.000012771 -0.000025279 -0.000000000 24 C : -0.000021066 -0.000004906 0.000000000 25 C : -0.000008680 -0.000026485 -0.000000000 26 C : -0.000022122 -0.000002565 0.000000000 27 C : -0.000022417 0.000002806 0.000000000 28 C : -0.000004477 -0.000026471 -0.000000000 29 C : -0.000021485 0.000005274 0.000000000 30 C : -0.000000717 -0.000025529 0.000000000 31 C : -0.000020670 0.000007678 0.000000000 32 C : 0.000002425 -0.000024284 0.000000000 33 C : 0.000023660 -0.000011205 -0.000000000 34 C : 0.000022635 -0.000007147 -0.000000000 35 C : 0.000020708 -0.000003866 -0.000000000 36 C : 0.000022075 -0.000014652 -0.000000000 37 C : 0.000019406 -0.000001636 0.000000000 38 C : 0.000019275 -0.000017348 -0.000000000 39 C : 0.000019134 0.000001729 0.000000000 40 C : 0.000016046 -0.000019074 0.000000000 41 C : 0.000020190 0.000003862 -0.000000000 42 C : 0.000013038 -0.000020132 0.000000000 43 C : 0.000010297 -0.000021046 0.000000000 44 C : 0.000021937 0.000006962 -0.000000000 45 C : 0.000007728 -0.000021983 0.000000000 46 C : 0.000022915 0.000010770 -0.000000000 47 C : 0.000005166 -0.000023063 0.000000000 48 C : 0.000021405 0.000013971 0.000000000 49 C : -0.000021853 0.000000082 0.000000000 50 C : 0.000017994 0.000000058 0.000000000 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0001706386 RMS gradient ... 0.0000139326 MAX gradient ... 0.0000281987 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000613829 0.000813253 0.000000000 2 C : 0.000792212 0.000224173 -0.000000000 3 C : -0.000802758 -0.000414649 -0.000000000 4 C : 0.000854429 -0.000148472 -0.000000000 5 C : 0.000837953 0.000492966 0.000000000 6 C : -0.000766768 -0.000002660 0.000000000 7 C : -0.000725394 -0.000638179 0.000000000 8 C : 0.000730643 -0.000441031 -0.000000000 9 C : 0.000779729 0.000779138 -0.000000000 10 C : -0.000889424 0.000338406 0.000000000 11 C : 0.000667449 -0.000679490 -0.000000000 12 C : -0.000530431 -0.000767691 -0.000000000 13 C : -0.000952088 0.000775741 -0.000000000 14 C : 0.000462874 0.000820018 0.000000000 15 C : 0.000551411 -0.001027919 0.000000000 16 C : -0.000160115 -0.000435108 -0.000000000 17 C : 0.000519049 -0.000787306 0.000000000 18 C : -0.000527077 0.000875508 -0.000000000 19 C : 0.000831634 -0.000686562 -0.000000000 20 C : -0.000088648 0.000467885 -0.000000000 21 C : -0.000825091 0.000713963 0.000000000 22 C : -0.000047418 0.000152034 0.000000000 23 C : 0.000396423 -0.001445627 -0.000000000 24 C : 0.000614425 -0.001030186 0.000000000 25 C : -0.000726621 0.000276149 0.000000000 26 C : -0.001219245 -0.002590865 -0.000000000 27 C : -0.001265745 0.002382899 0.000000000 28 C : 0.000929162 -0.000026971 -0.000000000 29 C : 0.000527771 0.000946552 -0.000000000 30 C : -0.000712331 0.000089157 0.000000000 31 C : -0.000114379 -0.000063571 0.000000000 32 C : 0.000744613 0.000167196 -0.000000000 33 C : 0.002719237 0.001702542 -0.000000000 34 C : -0.000331627 0.000928664 0.000000000 35 C : -0.001389209 -0.001624967 -0.000000000 36 C : -0.000950528 -0.001595650 0.000000000 37 C : 0.000919289 -0.003025050 0.000000000 38 C : 0.000571426 0.000922312 0.000000000 39 C : 0.000891709 0.003070382 0.000000000 40 C : -0.000860805 -0.000750829 -0.000000000 41 C : -0.001372291 0.001559996 -0.000000000 42 C : 0.000629021 0.000555388 0.000000000 43 C : -0.000799770 -0.000336221 -0.000000000 44 C : -0.000354930 -0.000870933 -0.000000000 45 C : 0.000640331 0.000352045 0.000000000 46 C : 0.002684013 -0.001642018 -0.000000000 47 C : -0.000728055 -0.000090889 0.000000000 48 C : -0.001057528 0.001639568 -0.000000000 49 C : 0.001149990 0.000104003 -0.000000000 50 C : -0.001632686 -0.000027096 -0.000000000 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 -0.0000502058 Norm of the Cartesian gradient ... 0.0104514612 RMS gradient ... 0.0008533582 MAX gradient ... 0.0030703822 ------- TIMINGS ------- Total SCF gradient time .... 1.253 sec Densities .... 0.028 sec ( 2.3%) One electron gradient .... 0.067 sec ( 5.3%) RI-J Coulomb gradient .... 0.353 sec ( 28.1%) XC gradient .... 0.661 sec ( 52.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.554687806 Eh Current gradient norm .... 0.010451461 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.986081710 Lowest eigenvalues of augmented Hessian: -0.000478934 0.009513162 0.010585975 0.011419194 0.012041517 Length of the computed step .... 0.168608160 The final length of the internal step .... 0.168608160 Converting the step to Cartesian space: Initial RMS(Int)= 0.0133296455 Transforming coordinates: Iter 0: RMS(Cart)= 0.0415340032 RMS(Int)= 0.0133330835 done Storing new coordinates .... done The predicted energy change is .... -0.000246275 Previously predicted energy change .... -0.000420967 Actually observed energy change .... -0.000581488 Ratio of predicted to observed change .... 1.381315373 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005814880 0.0000050000 NO RMS gradient 0.0008169299 0.0001000000 NO MAX gradient 0.0032129756 0.0003000000 NO RMS step 0.0133296455 0.0020000000 NO MAX step 0.1017308683 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0538 Max(Angles) 1.61 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2751 -0.000579 -0.0005 1.2746 2. B(C 2,C 1) 1.2765 0.000253 0.0010 1.2775 3. B(C 3,C 0) 1.2765 -0.000092 0.0012 1.2777 4. B(C 4,C 2) 1.2749 -0.000641 -0.0003 1.2747 5. B(C 5,C 3) 1.2747 -0.000934 -0.0003 1.2744 6. B(C 6,C 4) 1.2765 0.000338 0.0007 1.2772 7. B(C 7,C 5) 1.2763 -0.000168 0.0012 1.2775 8. B(C 8,C 6) 1.2749 -0.000622 -0.0000 1.2749 9. B(C 9,C 7) 1.2746 -0.001005 -0.0001 1.2745 10. B(C 10,C 9) 1.2764 -0.000062 0.0010 1.2774 11. B(C 11,C 8) 1.2765 0.000483 0.0002 1.2767 12. B(C 12,C 10) 1.2746 -0.001013 0.0001 1.2747 13. B(C 13,C 11) 1.2751 -0.000449 0.0003 1.2754 14. B(C 14,C 12) 1.2766 0.000194 0.0005 1.2771 15. B(C 15,C 13) 1.2764 0.000489 -0.0004 1.2759 16. B(C 17,C 16) 1.2750 -0.000965 0.0005 1.2755 17. B(C 18,C 17) 1.2765 0.000044 0.0003 1.2768 18. B(C 19,C 16) 1.2763 -0.000019 -0.0004 1.2759 19. B(C 20,C 18) 1.2749 -0.001046 0.0001 1.2751 20. B(C 21,C 19) 1.2755 -0.000481 0.0006 1.2762 21. B(C 22,C 20) 1.2767 0.000028 0.0007 1.2774 22. B(C 22,C 0) 20.4257 0.000361 -0.0328 20.3929 23. B(C 23,C 21) 1.2756 -0.000644 -0.0008 1.2747 24. B(C 24,C 22) 1.2751 -0.000659 -0.0004 1.2748 25. B(C 25,C 23) 1.2763 0.000481 0.0003 1.2766 26. B(C 27,C 24) 1.2764 0.000141 0.0011 1.2775 27. B(C 28,C 26) 1.2764 0.000952 0.0000 1.2764 28. B(C 29,C 27) 1.2749 -0.000768 -0.0004 1.2745 29. B(C 30,C 28) 1.2757 -0.000079 -0.0009 1.2748 30. B(C 30,C 15) 1.2756 0.000025 0.0004 1.2760 31. B(C 31,C 29) 1.2763 -0.000044 0.0013 1.2776 32. B(C 32,C 22) 13.8706 -0.000026 0.0007 13.8713 33. B(C 32,C 0) 18.0970 0.000470 -0.0420 18.0550 34. B(C 33,C 32) 1.2747 -0.002451 0.0016 1.2763 35. B(C 34,C 33) 1.2742 -0.003161 -0.0000 1.2742 36. B(C 35,C 32) 1.2772 0.001066 -0.0004 1.2768 37. B(C 36,C 34) 1.2755 -0.001287 0.0013 1.2768 38. B(C 37,C 35) 1.2749 -0.000758 0.0002 1.2751 39. B(C 39,C 37) 1.2766 0.000340 0.0005 1.2771 40. B(C 40,C 38) 1.2754 -0.001311 0.0014 1.2767 41. B(C 41,C 39) 1.2748 -0.000787 -0.0001 1.2747 42. B(C 42,C 41) 1.2764 0.000061 0.0010 1.2773 43. B(C 43,C 40) 1.2743 -0.003125 -0.0001 1.2742 44. B(C 44,C 42) 1.2748 -0.000796 -0.0003 1.2745 45. B(C 45,C 32) 9.9370 0.000673 -0.0538 9.8831 46. B(C 45,C 22) 19.5388 0.000386 -0.0306 19.5082 47. B(C 45,C 0) 10.8602 -0.000064 0.0032 10.8634 48. B(C 45,C 43) 1.2746 -0.002480 0.0016 1.2762 49. B(C 46,C 44) 1.2762 -0.000068 0.0012 1.2774 50. B(C 46,C 31) 1.2748 -0.000800 -0.0004 1.2744 51. B(C 47,C 45) 1.2772 0.000923 -0.0004 1.2768 52. B(C 47,C 14) 1.2746 -0.000982 0.0004 1.2750 53. B(C 48,C 45) 19.1696 0.000054 0.0002 19.1698 54. B(C 48,C 32) 19.1619 0.000191 -0.0091 19.1529 55. B(C 48,C 22) 10.9449 0.000360 -0.0196 10.9252 56. B(C 48,C 0) 13.9989 -0.000017 -0.0028 13.9962 57. B(C 48,C 26) 1.2779 0.003213 -0.0011 1.2768 58. B(C 48,C 25) 1.2780 0.002965 -0.0011 1.2769 59. B(C 49,C 38) 1.2775 0.001703 -0.0000 1.2774 60. B(C 49,C 36) 1.2774 0.001682 -0.0000 1.2774 61. A(C 1,C 0,C 3) 170.77 -0.000383 0.22 170.99 62. A(C 0,C 1,C 2) 171.57 -0.000337 0.15 171.72 63. A(C 1,C 2,C 4) 172.04 -0.000130 0.03 172.07 64. A(C 0,C 3,C 5) 171.74 0.000031 0.03 171.77 65. A(C 2,C 4,C 6) 172.44 -0.000098 -0.03 172.41 66. A(C 3,C 5,C 7) 172.25 0.000434 -0.15 172.10 67. A(C 4,C 6,C 8) 172.92 0.000051 -0.09 172.83 68. A(C 5,C 7,C 9) 172.67 0.000604 -0.22 172.45 69. A(C 6,C 8,C 11) 173.10 0.000031 -0.10 173.00 70. A(C 7,C 9,C 10) 172.90 0.000566 -0.20 172.70 71. A(C 9,C 10,C 12) 173.02 0.000422 -0.11 172.90 72. A(C 8,C 11,C 13) 173.43 0.000117 -0.11 173.31 73. A(C 10,C 12,C 14) 172.83 -0.000002 0.08 172.91 74. A(C 11,C 13,C 15) 173.39 -0.000017 -0.06 173.33 75. A(C 12,C 14,C 47) 172.59 -0.000429 0.32 172.91 76. A(C 13,C 15,C 30) 173.58 0.000005 -0.02 173.56 77. A(C 17,C 16,C 19) 173.30 0.000132 -0.26 173.04 78. A(C 16,C 17,C 18) 173.05 0.000150 -0.20 172.85 79. A(C 17,C 18,C 20) 172.35 -0.000048 -0.05 172.30 80. A(C 16,C 19,C 21) 173.67 0.000213 -0.27 173.39 81. A(C 18,C 20,C 22) 171.88 -0.000264 0.19 172.07 82. A(C 19,C 21,C 23) 173.48 0.000060 -0.19 173.28 83. A(C 20,C 22,C 24) 170.55 -0.000548 0.43 170.98 84. A(C 21,C 23,C 25) 173.91 0.000048 -0.08 173.83 85. A(C 22,C 24,C 27) 171.62 -0.000192 0.23 171.85 86. A(C 23,C 25,C 48) 172.36 -0.000823 0.35 172.70 87. A(C 28,C 26,C 48) 172.22 -0.000912 0.50 172.72 88. A(C 24,C 27,C 29) 171.99 0.000160 0.01 172.00 89. A(C 26,C 28,C 30) 173.69 -0.000142 0.15 173.84 90. A(C 27,C 29,C 31) 172.47 0.000303 -0.11 172.37 91. A(C 15,C 30,C 28) 173.27 -0.000175 0.07 173.34 92. A(C 29,C 31,C 46) 172.81 0.000418 -0.19 172.62 93. A(C 33,C 32,C 35) 170.70 -0.001862 1.02 171.73 94. A(C 32,C 33,C 34) 173.12 0.000051 0.08 173.20 95. A(C 33,C 34,C 36) 174.46 0.001347 -0.57 173.89 96. A(C 32,C 35,C 37) 171.90 -0.001374 0.78 172.68 97. A(C 34,C 36,C 49) 173.53 0.000622 -0.61 172.92 98. A(C 35,C 37,C 39) 172.29 -0.000687 0.42 172.72 99. A(C 40,C 38,C 49) 173.60 0.000547 -0.59 173.01 100. A(C 37,C 39,C 41) 172.62 -0.000392 0.21 172.83 101. A(C 38,C 40,C 43) 174.59 0.001180 -0.53 174.06 102. A(C 39,C 41,C 42) 172.96 -0.000001 0.01 172.98 103. A(C 41,C 42,C 44) 173.07 0.000211 -0.11 172.96 104. A(C 40,C 43,C 45) 173.34 -0.000195 0.14 173.47 105. A(C 42,C 44,C 46) 173.13 0.000401 -0.20 172.93 106. A(C 43,C 45,C 47) 170.96 -0.002227 1.10 172.06 107. A(C 31,C 46,C 44) 173.02 0.000429 -0.21 172.81 108. A(C 14,C 47,C 45) 172.23 -0.001361 0.75 172.98 109. L(C 25,C 48,C 26,C 23, 2) 180.00 0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 174.55 0.001367 -0.38 174.16 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 -0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 176.09 0.002696 -1.61 174.49 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 0.00 0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 0.00 0.00 115. D(C 5,C 3,C 0,C 1) -0.00 0.000000 -0.00 -0.00 116. D(C 6,C 4,C 2,C 1) -0.00 -0.000000 -0.00 -0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) 0.00 -0.000000 0.00 0.00 119. D(C 9,C 7,C 5,C 3) -0.00 0.000000 -0.00 -0.00 120. D(C 11,C 8,C 6,C 4) 0.00 -0.000000 0.00 0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 0.000000 -0.00 -0.00 123. D(C 13,C 11,C 8,C 6) 0.00 -0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) -0.00 0.000000 -0.00 -0.00 125. D(C 15,C 13,C 11,C 8) -0.00 -0.000000 0.00 -0.00 126. D(C 47,C 14,C 12,C 10) 0.00 0.000000 0.00 0.00 127. D(C 30,C 15,C 13,C 11) 0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 0.000000 0.00 0.00 129. D(C 20,C 18,C 17,C 16) -0.00 0.000000 -0.00 -0.00 130. D(C 21,C 19,C 16,C 17) -0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) -0.00 0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) 0.00 0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) 0.00 -0.000000 0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) -0.00 0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 0.000000 0.00 0.00 138. D(C 29,C 27,C 24,C 22) 0.00 -0.000000 0.00 0.00 139. D(C 30,C 28,C 26,C 48) -0.00 0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) 0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) -0.00 -0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) 0.00 -0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) 0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 0.000000 -0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 -0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) 0.00 0.000000 0.00 0.00 149. D(C 40,C 38,C 36,C 34) 0.00 0.000000 0.00 0.00 150. D(C 41,C 39,C 37,C 35) -0.00 0.000000 -0.00 -0.00 151. D(C 43,C 40,C 38,C 49) 0.00 0.000000 -0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) -0.00 0.000000 -0.00 -0.00 154. D(C 45,C 43,C 40,C 38) -0.00 0.000000 0.00 -0.00 155. D(C 46,C 44,C 42,C 41) 0.00 -0.000000 0.00 0.00 156. D(C 47,C 45,C 43,C 40) -0.00 -0.000000 -0.00 -0.00 157. D(C 31,C 46,C 44,C 42) 0.00 -0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) 0.00 -0.000000 0.00 0.00 160. D(C 45,C 47,C 14,C 12) -0.00 -0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.302 %) Internal coordinates : 0.000 s ( 0.625 %) B/P matrices and projection : 0.005 s (50.771 %) Hessian update/contruction : 0.001 s ( 5.586 %) Making the step : 0.002 s (22.603 %) Converting the step to Cartesian: 0.000 s ( 2.976 %) Storing new data : 0.000 s ( 0.399 %) Checking convergence : 0.000 s ( 1.434 %) Final printing : 0.001 s (15.302 %) Total time : 0.009 s Time for energy+gradient : 127.166 s Time for complete geometry iter : 140.228 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.623884 10.526996 -0.000000 C -1.884091 10.336246 -0.000000 C -3.106504 9.965028 -0.000000 C 0.653868 10.517910 -0.000000 C -4.263429 9.429969 -0.000000 C 1.913907 10.326603 0.000000 C -5.341676 8.745328 -0.000000 C 3.138709 9.963131 0.000000 C -6.324230 7.932887 -0.000000 C 4.302409 9.443274 0.000000 C 5.393174 8.778375 0.000000 C -7.201699 7.005486 -0.000000 C 6.391338 7.985520 0.000000 C -7.964435 5.983324 -0.000000 C 7.285602 7.073708 0.000000 C -8.603554 4.878969 0.000000 C -8.082947 -6.092654 -0.000000 C -7.331893 -7.123586 -0.000000 C -6.457484 -8.053950 -0.000000 C -8.703713 -4.977922 -0.000000 C -5.467574 -8.857628 -0.000000 C -9.192220 -3.798946 0.000000 C -4.374149 -9.518118 -0.000000 C -9.539080 -2.572307 0.000000 C -3.193073 -9.997839 -0.000000 C -9.752427 -1.313672 0.000000 C -9.725822 1.236566 0.000000 C -1.953274 -10.305944 0.000000 C -9.486597 2.490404 0.000000 C -0.685634 -10.438225 0.000000 C -9.114773 3.709817 0.000000 C 0.591414 -10.400947 0.000000 C 8.714670 -4.925262 -0.000000 C 9.203493 -3.745981 -0.000000 C 9.548683 -2.519154 -0.000000 C 8.060572 -6.021795 -0.000000 C 9.762163 -1.260028 -0.000000 C 7.272775 -7.024419 -0.000000 C 9.754443 1.292417 -0.000000 C 6.362579 -7.920250 -0.000000 C 9.535384 2.550504 -0.000000 C 5.349470 -8.693889 0.000000 C 4.247060 -9.339145 0.000000 C 9.188331 3.776880 -0.000000 C 3.076507 -9.843329 0.000000 C 8.703303 4.957635 0.000000 C 1.849997 -10.200506 0.000000 C 8.059056 6.060014 0.000000 C -9.804153 -0.037842 0.000000 C 9.819406 0.016350 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.178969 19.893140 -0.000000 1 C 6.0000 0 12.011 -3.560416 19.532675 -0.000000 2 C 6.0000 0 12.011 -5.870442 18.831175 -0.000000 3 C 6.0000 0 12.011 1.235631 19.875970 -0.000000 4 C 6.0000 0 12.011 -8.056713 17.820059 -0.000000 5 C 6.0000 0 12.011 3.616759 19.514452 0.000000 6 C 6.0000 0 12.011 -10.094304 16.526275 -0.000000 7 C 6.0000 0 12.011 5.931301 18.827589 0.000000 8 C 6.0000 0 12.011 -11.951063 14.990985 -0.000000 9 C 6.0000 0 12.011 8.130374 17.845201 0.000000 10 C 6.0000 0 12.011 10.191622 16.588724 0.000000 11 C 6.0000 0 12.011 -13.609238 13.238450 -0.000000 12 C 6.0000 0 12.011 12.077878 15.090445 0.000000 13 C 6.0000 0 12.011 -15.050601 11.306843 -0.000000 14 C 6.0000 0 12.011 13.767793 13.367370 0.000000 15 C 6.0000 0 12.011 -16.258361 9.219916 0.000000 16 C 6.0000 0 12.011 -15.274555 -11.513448 -0.000000 17 C 6.0000 0 12.011 -13.855270 -13.461627 -0.000000 18 C 6.0000 0 12.011 -12.202875 -15.219760 -0.000000 19 C 6.0000 0 12.011 -16.447635 -9.406909 -0.000000 20 C 6.0000 0 12.011 -10.332217 -16.738491 -0.000000 21 C 6.0000 0 12.011 -17.370778 -7.178968 0.000000 22 C 6.0000 0 12.011 -8.265943 -17.986637 -0.000000 23 C 6.0000 0 12.011 -18.026249 -4.860956 0.000000 24 C 6.0000 0 12.011 -6.034033 -18.893178 -0.000000 25 C 6.0000 0 12.011 -18.429416 -2.482481 0.000000 26 C 6.0000 0 12.011 -18.379139 2.336771 0.000000 27 C 6.0000 0 12.011 -3.691153 -19.475412 0.000000 28 C 6.0000 0 12.011 -17.927070 4.706182 0.000000 29 C 6.0000 0 12.011 -1.295661 -19.725386 0.000000 30 C 6.0000 0 12.011 -17.224425 7.010538 0.000000 31 C 6.0000 0 12.011 1.117611 -19.654941 0.000000 32 C 6.0000 0 12.011 16.468340 -9.307396 -0.000000 33 C 6.0000 0 12.011 17.392081 -7.078879 -0.000000 34 C 6.0000 0 12.011 18.044396 -4.760511 -0.000000 35 C 6.0000 0 12.011 15.232274 -11.379544 -0.000000 36 C 6.0000 0 12.011 18.447815 -2.381107 -0.000000 37 C 6.0000 0 12.011 13.743553 -13.274228 -0.000000 38 C 6.0000 0 12.011 18.433226 2.442314 -0.000000 39 C 6.0000 0 12.011 12.023531 -14.967103 -0.000000 40 C 6.0000 0 12.011 18.019264 4.819754 -0.000000 41 C 6.0000 0 12.011 10.109032 -16.429070 0.000000 42 C 6.0000 0 12.011 8.025781 -17.648427 0.000000 43 C 6.0000 0 12.011 17.363429 7.137268 -0.000000 44 C 6.0000 0 12.011 5.813756 -18.601196 0.000000 45 C 6.0000 0 12.011 16.446860 9.368573 0.000000 46 C 6.0000 0 12.011 3.495988 -19.276163 0.000000 47 C 6.0000 0 12.011 15.229409 11.451767 0.000000 48 C 6.0000 0 12.011 -18.527164 -0.071511 0.000000 49 C 6.0000 0 12.011 18.555989 0.030897 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.274562119120 0.00000000 0.00000000 C 2 1 0 1.277535421290 171.71487245 0.00000000 C 1 2 3 1.277783645560 170.98539962 0.00000000 C 3 2 1 1.274662099506 172.07250275 0.00000000 C 4 1 2 1.274478729014 171.77435986 0.00000000 C 5 3 2 1.277242900881 172.40597280 0.00000000 C 6 4 1 1.277596736612 172.10428819 0.00000000 C 7 5 3 1.274940443386 172.82765574 0.00000000 C 8 6 4 1.274538556802 172.45712925 0.00000000 C 10 8 6 1.277442852928 172.70637827 0.00000000 C 9 7 5 1.276723817119 173.00144682 0.00000000 C 11 10 8 1.274735055940 172.90468276 0.00000000 C 12 9 7 1.275375705261 173.31497597 0.00000000 C 13 11 10 1.277149151218 172.90393431 0.00000000 C 14 12 9 1.275958816547 173.32883677 0.00000000 C 16 14 12 10.983968440479 147.22424105 0.00000000 C 17 16 14 1.275500599986 146.64261403 0.00000000 C 18 17 16 1.276780700738 172.84985355 0.00000000 C 17 16 14 1.275923332599 26.39567146 180.00000000 C 19 18 17 1.275076347317 172.29631027 0.00000000 C 20 17 16 1.276174607798 173.39426230 0.00000000 C 21 19 18 1.277429443822 172.06222719 0.00000000 C 22 20 17 1.274737535571 173.28286607 0.00000000 C 23 21 19 1.274783298702 170.97130376 0.00000000 C 24 22 20 1.276588555859 173.83108704 0.00000000 C 26 24 22 2.550377290462 169.78172770 0.00000000 C 25 23 21 1.277508869157 171.85035355 0.00000000 C 27 26 24 1.276455307410 169.79586376 0.00000000 C 28 25 23 1.274523272420 172.00135878 0.00000000 C 29 27 26 1.274841187123 173.84431662 0.00000000 C 30 28 25 1.277592469415 172.37060073 0.00000000 C 32 30 28 9.796448830673 147.68911329 0.00000000 C 33 32 30 1.276577109572 146.49739336 0.00000000 C 34 33 32 1.274465564997 173.20045887 0.00000000 C 33 32 30 1.276804382391 25.20040234 180.00000000 C 35 34 33 1.277095386175 173.90784587 0.00000000 C 36 33 32 1.275099650407 172.65868283 0.00000000 C 37 35 34 2.552456270486 170.20393752 0.00000000 C 38 36 33 1.277094662021 172.70225495 0.00000000 C 39 37 35 1.277015745834 170.29593569 0.00000000 C 40 38 36 1.274718776808 172.82212037 0.00000000 C 42 40 38 1.277364973285 172.97466922 0.00000000 C 41 39 37 1.274536515921 174.07635347 0.00000000 C 43 42 40 1.274517969924 172.96156063 0.00000000 C 44 41 39 1.276493441137 173.46924438 0.00000000 C 32 30 28 1.274443756626 172.62318061 0.00000000 C 15 13 11 1.275070811118 172.90048498 0.00000000 C 27 26 24 1.276813382558 2.91952851 180.00000085 C 37 35 34 1.277660331224 172.94513127 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.408573345807 0.00000000 0.00000000 C 2 1 0 2.414192072622 171.71487245 0.00000000 C 1 2 3 2.414661148512 170.98539962 0.00000000 C 3 2 1 2.408762281355 172.07250275 0.00000000 C 4 1 2 2.408415761345 171.77435986 0.00000000 C 5 3 2 2.413639289161 172.40597280 0.00000000 C 6 4 1 2.414307941789 172.10428819 0.00000000 C 7 5 3 2.409288275060 172.82765574 0.00000000 C 8 6 4 2.408528819479 172.45712925 0.00000000 C 10 8 6 2.414017143769 172.70637827 0.00000000 C 9 7 5 2.412658363009 173.00144682 0.00000000 C 11 10 8 2.408900149035 172.90468276 0.00000000 C 12 9 7 2.410110800801 173.31497597 0.00000000 C 13 11 10 2.413462127972 172.90393431 0.00000000 C 14 12 9 2.411212721436 173.32883677 0.00000000 C 16 14 12 20.756692216139 147.22424105 0.00000000 C 17 16 14 2.410346817625 146.64261403 0.00000000 C 18 17 16 2.412765857472 172.84985355 0.00000000 C 17 16 14 2.411145666492 26.39567146 180.00000000 C 19 18 17 2.409545096269 172.29631027 0.00000000 C 20 17 16 2.411620507802 173.39426230 0.00000000 C 21 19 18 2.413991804231 172.06222719 0.00000000 C 22 20 17 2.408904834859 173.28286607 0.00000000 C 23 21 19 2.408991314643 170.97130376 0.00000000 C 24 22 20 2.412402756271 173.83108704 0.00000000 C 26 24 22 4.819514617145 169.78172770 0.00000000 C 25 23 21 2.414141896363 171.85035355 0.00000000 C 27 26 24 2.412150953196 169.79586376 0.00000000 C 28 25 23 2.408499936182 172.00135878 0.00000000 C 29 27 26 2.409100707905 173.84431662 0.00000000 C 30 28 25 2.414299877955 172.37060073 0.00000000 C 32 30 28 18.512605374945 147.68911329 0.00000000 C 33 32 30 2.412381125924 146.49739336 0.00000000 C 34 33 32 2.408390884958 173.20045887 0.00000000 C 33 32 30 2.412810609310 25.20040234 180.00000000 C 35 34 33 2.413360526766 173.90784587 0.00000000 C 36 33 32 2.409589132727 172.65868283 0.00000000 C 37 35 34 4.823443320028 170.20393752 0.00000000 C 38 36 33 2.413359158312 172.70225495 0.00000000 C 39 37 35 2.413210028332 170.29593569 0.00000000 C 40 38 36 2.408869385934 172.82212037 0.00000000 C 42 40 38 2.413869972572 172.97466922 0.00000000 C 41 39 37 2.408524962773 174.07635347 0.00000000 C 43 42 40 2.408489915918 172.96156063 0.00000000 C 44 41 39 2.412223015495 173.46924438 0.00000000 C 32 30 28 2.408349673109 172.62318061 0.00000000 C 15 13 11 2.409534634370 172.90048498 0.00000000 C 27 26 24 2.412827617160 2.91952851 180.00000085 C 37 35 34 2.414428118188 172.94513127 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27257 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66566 la=0 lb=0: 7770 shell pairs la=1 lb=0: 10806 shell pairs la=1 lb=1: 3831 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.54 MB left = 7457.46 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3012.677674024874 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.004e-09 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.572e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.350 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303116 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.3 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5261148510244311 0.00e+00 9.92e-04 3.46e-03 3.54e-02 0.700 1.3 Warning: op=0 Small HOMO/LUMO gap ( 0.032) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5297652897452281 -3.65e-03 8.48e-04 2.69e-03 2.50e-02 0.700 2.1 ***Turning on AO-DIIS*** 3 -1903.5323839575394231 -2.62e-03 6.17e-04 1.90e-03 1.75e-02 0.700 1.6 4 -1903.5342177039365197 -1.83e-03 1.45e-03 4.48e-03 1.22e-02 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1903.5385011078469688 -4.28e-03 6.10e-05 2.29e-04 7.53e-05 1.9 *** Restarting incremental Fock matrix formation *** 6 -1903.5385011720873081 -6.42e-08 8.02e-05 2.59e-04 6.30e-05 1.5 7 -1903.5384985925065848 2.58e-06 4.99e-05 1.78e-04 2.14e-04 1.1 8 -1903.5385015038082201 -2.91e-06 1.06e-05 3.90e-05 1.17e-05 1.2 9 -1903.5385014925659561 1.12e-08 6.55e-06 2.01e-05 2.25e-05 1.2 10 -1903.5385015181727795 -2.56e-08 5.24e-06 2.28e-05 6.77e-06 1.2 11 -1903.5385015129759267 5.20e-09 3.29e-06 1.53e-05 8.53e-06 1.3 12 -1903.5385015222254879 -9.25e-09 2.42e-06 7.24e-06 3.78e-06 1.3 13 -1903.5385015199917689 2.23e-09 1.65e-06 5.42e-06 7.47e-06 1.4 14 -1903.5385015228202974 -2.83e-09 5.83e-07 2.14e-06 7.49e-07 1.9 15 -1903.5385015227966505 2.36e-11 3.94e-07 9.96e-07 8.40e-07 1.5 16 -1903.5385015228903285 -9.37e-11 3.46e-07 1.51e-06 3.18e-07 1.8 17 -1903.5385015228748671 1.55e-11 2.00e-07 1.09e-06 4.37e-07 1.5 18 -1903.5385015229021519 -2.73e-11 1.69e-07 4.70e-07 1.48e-07 1.6 19 -1903.5385015228894190 1.27e-11 1.01e-07 2.95e-07 2.50e-07 1.6 20 -1903.5385015229057899 -1.64e-11 9.93e-08 2.88e-07 4.85e-08 1.6 21 -1903.5385015229021519 3.64e-12 5.33e-08 1.82e-07 7.32e-08 1.8 22 -1903.5385015229076089 -5.46e-12 4.17e-08 8.86e-08 1.01e-08 1.9 23 -1903.5385015229112469 -3.64e-12 2.03e-08 4.56e-08 1.56e-08 1.8 24 -1903.5385015229066994 4.55e-12 8.05e-09 1.57e-08 3.86e-09 1.8 25 -1903.5385015229012424 5.46e-12 6.55e-09 2.02e-08 3.74e-09 1.9 *** Restarting incremental Fock matrix formation *** 26 -1903.5385015229121564 -1.09e-11 3.78e-09 8.90e-09 2.89e-09 2.0 27 -1903.5385015229103374 1.82e-12 1.06e-09 1.49e-09 1.30e-09 2.0 28 -1903.5385015229039709 6.37e-12 0.00e+00 0.00e+00 1.00e-09 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 29 -1903.5385015229039709 0.00e+00 0.00e+00 0.00e+00 1.00e-09 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 29 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53850152290397 Eh -51797.91598 eV Components: Nuclear Repulsion : 3012.67767402487425 Eh 81979.12725 eV Electronic Energy : -4916.21617554777731 Eh -133777.04323 eV One Electron Energy: -8542.27708120841271 Eh -232447.17677 eV Two Electron Energy: 3626.06090566063494 Eh 98670.13354 eV Virial components: Potential Energy : -3799.11844131076850 Eh -103379.26849 eV Kinetic Energy : 1895.57993978786453 Eh 51581.35251 eV Virial Ratio : 2.00419848383494 DFT components: N(Alpha) : 149.999999748605 electrons N(Beta) : 149.999999748605 electrons N(Total) : 299.999999497209 electrons E(X) : -259.503381886147 Eh E(C) : -9.787339438897 Eh E(XC) : -269.290721325043 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 7.5255e-05 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9994e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 56 sec Finished LeanSCF after 56.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.2 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019103347 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604548 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555000322064 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001994 0.000027922 -0.000000000 2 C : -0.000005977 0.000026855 -0.000000000 3 C : -0.000009476 0.000024836 -0.000000000 4 C : 0.000002107 0.000027364 -0.000000000 5 C : -0.000012233 0.000022300 -0.000000000 6 C : 0.000005816 0.000025887 0.000000000 7 C : -0.000014311 0.000019636 -0.000000000 8 C : 0.000008924 0.000023887 0.000000000 9 C : -0.000015957 0.000017079 -0.000000000 10 C : 0.000011477 0.000021803 0.000000000 11 C : 0.000013750 0.000019756 0.000000000 12 C : -0.000017279 0.000014595 -0.000000000 13 C : 0.000015892 0.000017775 0.000000000 14 C : -0.000018458 0.000012235 -0.000000000 15 C : 0.000017994 0.000015644 0.000000000 16 C : -0.000019443 0.000009879 0.000000000 17 C : -0.000019670 -0.000012552 -0.000000000 18 C : -0.000018811 -0.000015514 -0.000000000 19 C : -0.000017501 -0.000018796 -0.000000000 20 C : -0.000020268 -0.000009811 0.000000000 21 C : -0.000015337 -0.000021977 -0.000000000 22 C : -0.000020904 -0.000007286 0.000000000 23 C : -0.000012372 -0.000024715 -0.000000000 24 C : -0.000021296 -0.000004816 0.000000000 25 C : -0.000008537 -0.000025956 -0.000000000 26 C : -0.000021991 -0.000002381 -0.000000000 27 C : -0.000021890 0.000002791 0.000000000 28 C : -0.000004569 -0.000026249 0.000000000 29 C : -0.000021053 0.000005179 0.000000000 30 C : -0.000000873 -0.000025691 0.000000000 31 C : -0.000020423 0.000007565 0.000000000 32 C : 0.000002393 -0.000024732 0.000000000 33 C : 0.000022002 -0.000011036 -0.000000000 34 C : 0.000022054 -0.000007719 -0.000000000 35 C : 0.000021641 -0.000004747 -0.000000000 36 C : 0.000020393 -0.000013867 -0.000000000 37 C : 0.000021535 -0.000002250 0.000000000 38 C : 0.000018196 -0.000016315 -0.000000000 39 C : 0.000021205 0.000002349 -0.000000000 40 C : 0.000015668 -0.000018212 -0.000000000 41 C : 0.000021028 0.000004695 -0.000000000 42 C : 0.000013135 -0.000019729 0.000000000 43 C : 0.000010595 -0.000021104 0.000000000 44 C : 0.000021269 0.000007434 -0.000000000 45 C : 0.000008023 -0.000022374 0.000000000 46 C : 0.000021227 0.000010503 -0.000000000 47 C : 0.000005314 -0.000023593 0.000000000 48 C : 0.000019824 0.000013179 -0.000000000 49 C : -0.000021708 0.000000201 0.000000000 50 C : 0.000020868 0.000000073 0.000000000 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001702171 RMS gradient ... 0.0000138982 MAX gradient ... 0.0000279222 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002082367 0.000654531 0.000000000 2 C : 0.001906076 0.000507402 -0.000000000 3 C : -0.001756885 -0.000677613 -0.000000000 4 C : 0.001968545 -0.000135042 -0.000000000 5 C : 0.001422696 0.000908160 0.000000000 6 C : -0.001878692 0.000436585 0.000000000 7 C : -0.001191839 -0.000898427 0.000000000 8 C : 0.001792179 -0.000645917 -0.000000000 9 C : 0.000734910 0.000820579 -0.000000000 10 C : -0.001585530 0.000892994 0.000000000 11 C : 0.001380474 -0.001007169 -0.000000000 12 C : -0.000451826 -0.000608673 -0.000000000 13 C : -0.001085765 0.001125722 -0.000000000 14 C : -0.000043728 0.000086367 0.000000000 15 C : 0.000834895 -0.001068315 0.000000000 16 C : 0.000247001 0.000382571 -0.000000000 17 C : -0.000077335 0.000016286 0.000000000 18 C : -0.000421582 0.000579380 -0.000000000 19 C : 0.000698064 -0.000762893 -0.000000000 20 C : 0.000298397 -0.000475594 -0.000000000 21 C : -0.001162762 0.000918031 0.000000000 22 C : -0.000670885 0.001720236 0.000000000 23 C : 0.001167546 -0.001662283 -0.000000000 24 C : 0.000912992 -0.002181518 0.000000000 25 C : -0.001790873 0.000607881 0.000000000 26 C : -0.000936758 -0.000792833 -0.000000000 27 C : -0.000905682 0.000785129 0.000000000 28 C : 0.001976224 -0.000380428 -0.000000000 29 C : 0.000897444 0.002017494 -0.000000000 30 C : -0.002005995 0.000016153 0.000000000 31 C : -0.000676015 -0.001551071 0.000000000 32 C : 0.002025399 0.000163870 -0.000000000 33 C : 0.001125095 -0.000645823 -0.000000000 34 C : 0.000576387 0.002612154 0.000000000 35 C : -0.001358599 -0.003133737 -0.000000000 36 C : -0.000804577 -0.001092820 -0.000000000 37 C : 0.000982270 -0.001316453 0.000000000 38 C : 0.000887785 0.001074582 0.000000000 39 C : 0.000964463 0.001353649 0.000000000 40 C : -0.001126224 -0.001138443 -0.000000000 41 C : -0.001345569 0.003079726 -0.000000000 42 C : 0.001426173 0.000976415 0.000000000 43 C : -0.001619827 -0.000888830 -0.000000000 44 C : 0.000534867 -0.002578398 -0.000000000 45 C : 0.001810596 0.000648912 0.000000000 46 C : 0.001073730 0.000601938 0.000000000 47 C : -0.001913033 -0.000479150 0.000000000 48 C : -0.000792097 0.001014371 -0.000000000 49 C : 0.000692198 0.000134880 -0.000000000 50 C : -0.000651959 -0.000014566 0.000000000 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 -0.0000823469 Norm of the Cartesian gradient ... 0.0123837453 RMS gradient ... 0.0010111286 MAX gradient ... 0.0031337373 ------- TIMINGS ------- Total SCF gradient time .... 1.262 sec Densities .... 0.031 sec ( 2.5%) One electron gradient .... 0.066 sec ( 5.2%) RI-J Coulomb gradient .... 0.354 sec ( 28.1%) XC gradient .... 0.675 sec ( 53.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555000322 Eh Current gradient norm .... 0.012383745 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.991728952 Lowest eigenvalues of augmented Hessian: -0.000187426 0.006849429 0.010586172 0.011325168 0.011419194 Length of the computed step .... 0.129420298 The final length of the internal step .... 0.129420298 Converting the step to Cartesian space: Initial RMS(Int)= 0.0102315729 Transforming coordinates: Iter 0: RMS(Cart)= 0.0230074349 RMS(Int)= 0.0102302895 done Storing new coordinates .... done The predicted energy change is .... -0.000095283 Previously predicted energy change .... -0.000246275 Actually observed energy change .... -0.000312517 Ratio of predicted to observed change .... 1.268975545 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003125165 0.0000050000 NO RMS gradient 0.0006148151 0.0001000000 NO MAX gradient 0.0025171598 0.0003000000 NO RMS step 0.0102315729 0.0020000000 NO MAX step 0.0685070799 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0363 Max(Angles) 0.84 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2746 -0.000691 0.0004 1.2750 2. B(C 2,C 1) 1.2775 0.001281 -0.0005 1.2771 3. B(C 3,C 0) 1.2778 0.001071 -0.0003 1.2774 4. B(C 4,C 2) 1.2747 -0.000612 0.0004 1.2751 5. B(C 5,C 3) 1.2745 -0.000915 0.0005 1.2750 6. B(C 6,C 4) 1.2772 0.001072 -0.0005 1.2768 7. B(C 7,C 5) 1.2776 0.001013 -0.0003 1.2773 8. B(C 8,C 6) 1.2749 -0.000425 0.0004 1.2754 9. B(C 9,C 7) 1.2745 -0.000900 0.0005 1.2751 10. B(C 10,C 9) 1.2774 0.000922 -0.0004 1.2770 11. B(C 11,C 8) 1.2767 0.000673 -0.0005 1.2762 12. B(C 12,C 10) 1.2747 -0.000789 0.0006 1.2753 13. B(C 13,C 11) 1.2754 -0.000086 0.0003 1.2757 14. B(C 14,C 12) 1.2771 0.000778 -0.0005 1.2766 15. B(C 15,C 13) 1.2760 -0.000038 -0.0004 1.2755 16. B(C 17,C 16) 1.2755 -0.000220 0.0003 1.2758 17. B(C 18,C 17) 1.2768 0.000499 -0.0005 1.2763 18. B(C 19,C 16) 1.2759 -0.000277 -0.0004 1.2755 19. B(C 20,C 18) 1.2751 -0.000529 0.0004 1.2755 20. B(C 21,C 19) 1.2762 0.000282 0.0001 1.2763 21. B(C 22,C 20) 1.2774 0.000957 -0.0005 1.2769 22. B(C 22,C 0) 20.3929 0.000348 -0.0316 20.3613 23. B(C 23,C 21) 1.2747 -0.001562 0.0000 1.2747 24. B(C 24,C 22) 1.2748 -0.000647 0.0004 1.2752 25. B(C 25,C 23) 1.2766 0.000763 -0.0003 1.2763 26. B(C 27,C 24) 1.2775 0.001247 -0.0004 1.2771 27. B(C 28,C 26) 1.2765 0.000901 -0.0003 1.2761 28. B(C 29,C 27) 1.2745 -0.000777 0.0005 1.2750 29. B(C 30,C 28) 1.2748 -0.001270 -0.0001 1.2748 30. B(C 30,C 15) 1.2760 0.000417 0.0000 1.2761 31. B(C 31,C 29) 1.2776 0.001229 -0.0004 1.2772 32. B(C 32,C 22) 13.8712 0.000001 -0.0036 13.8677 33. B(C 32,C 0) 18.0549 0.000564 -0.0351 18.0199 34. B(C 33,C 32) 1.2766 0.000131 0.0002 1.2768 35. B(C 34,C 33) 1.2745 -0.002517 0.0007 1.2751 36. B(C 35,C 32) 1.2768 0.000926 -0.0009 1.2759 37. B(C 36,C 34) 1.2771 0.000817 -0.0002 1.2769 38. B(C 37,C 35) 1.2751 -0.000428 0.0005 1.2756 39. B(C 39,C 37) 1.2771 0.000963 -0.0006 1.2765 40. B(C 40,C 38) 1.2770 0.000796 -0.0002 1.2768 41. B(C 41,C 39) 1.2747 -0.000642 0.0005 1.2752 42. B(C 42,C 41) 1.2774 0.001089 -0.0004 1.2769 43. B(C 43,C 40) 1.2745 -0.002484 0.0006 1.2752 44. B(C 44,C 42) 1.2745 -0.000762 0.0005 1.2750 45. B(C 45,C 32) 9.8829 0.000680 -0.0363 9.8467 46. B(C 45,C 22) 19.5081 0.000426 -0.0242 19.4839 47. B(C 45,C 0) 10.8634 0.000099 -0.0023 10.8611 48. B(C 45,C 43) 1.2765 0.000117 0.0003 1.2768 49. B(C 46,C 44) 1.2775 0.001166 -0.0003 1.2771 50. B(C 46,C 31) 1.2744 -0.000809 0.0005 1.2749 51. B(C 47,C 45) 1.2768 0.000709 -0.0009 1.2760 52. B(C 47,C 14) 1.2751 -0.000572 0.0005 1.2756 53. B(C 48,C 45) 19.1698 0.000106 0.0014 19.1712 54. B(C 48,C 32) 19.1529 0.000161 -0.0063 19.1466 55. B(C 48,C 22) 10.9252 0.000250 -0.0150 10.9102 56. B(C 48,C 0) 13.9962 -0.000034 -0.0046 13.9916 57. B(C 48,C 26) 1.2768 0.001590 -0.0006 1.2762 58. B(C 48,C 25) 1.2769 0.001478 -0.0007 1.2762 59. B(C 49,C 38) 1.2777 0.002031 -0.0017 1.2760 60. B(C 49,C 36) 1.2777 0.002018 -0.0016 1.2760 61. A(C 1,C 0,C 3) 170.99 0.000240 0.16 171.15 62. A(C 0,C 1,C 2) 171.71 0.000132 0.10 171.82 63. A(C 1,C 2,C 4) 172.07 0.000100 0.03 172.10 64. A(C 0,C 3,C 5) 171.77 0.000106 0.04 171.81 65. A(C 2,C 4,C 6) 172.41 -0.000063 -0.01 172.40 66. A(C 3,C 5,C 7) 172.10 -0.000005 -0.07 172.03 67. A(C 4,C 6,C 8) 172.83 -0.000019 -0.06 172.77 68. A(C 5,C 7,C 9) 172.46 -0.000092 -0.12 172.34 69. A(C 6,C 8,C 11) 173.00 -0.000136 -0.06 172.94 70. A(C 7,C 9,C 10) 172.71 -0.000159 -0.12 172.59 71. A(C 9,C 10,C 12) 172.90 -0.000100 -0.08 172.82 72. A(C 8,C 11,C 13) 173.31 -0.000055 -0.08 173.23 73. A(C 10,C 12,C 14) 172.90 -0.000148 0.03 172.94 74. A(C 11,C 13,C 15) 173.33 -0.000168 -0.04 173.29 75. A(C 12,C 14,C 47) 172.90 0.000072 0.14 173.04 76. A(C 13,C 15,C 30) 173.56 -0.000061 -0.03 173.53 77. A(C 17,C 16,C 19) 173.04 -0.000127 -0.16 172.88 78. A(C 16,C 17,C 18) 172.85 0.000011 -0.13 172.72 79. A(C 17,C 18,C 20) 172.30 -0.000002 -0.03 172.27 80. A(C 16,C 19,C 21) 173.39 -0.000055 -0.18 173.21 81. A(C 18,C 20,C 22) 172.06 0.000191 0.11 172.17 82. A(C 19,C 21,C 23) 173.28 -0.000133 -0.13 173.16 83. A(C 20,C 22,C 24) 170.97 0.000113 0.29 171.26 84. A(C 21,C 23,C 25) 173.83 0.000137 -0.09 173.74 85. A(C 22,C 24,C 27) 171.85 0.000165 0.15 172.00 86. A(C 23,C 25,C 48) 172.70 -0.000480 0.25 172.95 87. A(C 28,C 26,C 48) 172.72 -0.000423 0.34 173.05 88. A(C 24,C 27,C 29) 172.00 0.000057 0.02 172.03 89. A(C 26,C 28,C 30) 173.84 0.000172 0.05 173.89 90. A(C 27,C 29,C 31) 172.37 -0.000050 -0.05 172.32 91. A(C 15,C 30,C 28) 173.34 -0.000121 0.03 173.37 92. A(C 29,C 31,C 46) 172.62 -0.000088 -0.10 172.52 93. A(C 33,C 32,C 35) 171.70 -0.000087 0.60 172.29 94. A(C 32,C 33,C 34) 173.20 0.000394 0.00 173.20 95. A(C 33,C 34,C 36) 173.91 0.000466 -0.36 173.55 96. A(C 32,C 35,C 37) 172.66 0.000103 0.41 173.07 97. A(C 34,C 36,C 49) 172.95 -0.000786 -0.23 172.72 98. A(C 35,C 37,C 39) 172.70 0.000107 0.21 172.91 99. A(C 40,C 38,C 49) 173.04 -0.000777 -0.22 172.82 100. A(C 37,C 39,C 41) 172.82 -0.000102 0.11 172.93 101. A(C 38,C 40,C 43) 174.08 0.000473 -0.35 173.73 102. A(C 39,C 41,C 42) 172.97 -0.000066 -0.01 172.96 103. A(C 41,C 42,C 44) 172.96 -0.000136 -0.07 172.89 104. A(C 40,C 43,C 45) 173.47 0.000416 0.02 173.49 105. A(C 42,C 44,C 46) 172.93 -0.000104 -0.12 172.81 106. A(C 43,C 45,C 47) 172.03 -0.000128 0.63 172.66 107. A(C 31,C 46,C 44) 172.81 -0.000128 -0.12 172.69 108. A(C 14,C 47,C 45) 172.96 0.000095 0.38 173.34 109. L(C 25,C 48,C 26,C 23, 2) 180.00 0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 174.16 0.001009 -0.25 173.91 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 -0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 174.52 0.000241 -0.84 173.68 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 -0.00 0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00 115. D(C 5,C 3,C 0,C 1) -0.00 0.000000 -0.00 -0.00 116. D(C 6,C 4,C 2,C 1) -0.00 0.000000 -0.00 -0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) 0.00 -0.000000 0.00 0.00 119. D(C 9,C 7,C 5,C 3) -0.00 0.000000 -0.00 -0.00 120. D(C 11,C 8,C 6,C 4) 0.00 -0.000000 0.00 0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 -0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 -0.000000 -0.00 -0.00 123. D(C 13,C 11,C 8,C 6) 0.00 -0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) -0.00 -0.000000 0.00 -0.00 125. D(C 15,C 13,C 11,C 8) -0.00 -0.000000 0.00 -0.00 126. D(C 47,C 14,C 12,C 10) 0.00 -0.000000 0.00 0.00 127. D(C 30,C 15,C 13,C 11) 0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 0.000000 0.00 0.00 129. D(C 20,C 18,C 17,C 16) -0.00 0.000000 -0.00 -0.00 130. D(C 21,C 19,C 16,C 17) -0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) -0.00 -0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) 0.00 0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) 0.00 -0.000000 0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) -0.00 0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 0.000000 -0.00 0.00 138. D(C 29,C 27,C 24,C 22) 0.00 -0.000000 0.00 0.00 139. D(C 30,C 28,C 26,C 48) -0.00 0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) 0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) -0.00 -0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) 0.00 -0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) 0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 0.000000 -0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 -0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) 0.00 0.000000 0.00 0.00 149. D(C 40,C 38,C 36,C 34) 0.00 -0.000000 0.00 0.00 150. D(C 41,C 39,C 37,C 35) -0.00 0.000000 -0.00 -0.00 151. D(C 43,C 40,C 38,C 49) 0.00 -0.000000 0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) -0.00 0.000000 -0.00 -0.00 154. D(C 45,C 43,C 40,C 38) -0.00 -0.000000 0.00 -0.00 155. D(C 46,C 44,C 42,C 41) 0.00 0.000000 0.00 0.00 156. D(C 47,C 45,C 43,C 40) -0.00 -0.000000 0.00 -0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) 0.00 -0.000000 0.00 0.00 160. D(C 45,C 47,C 14,C 12) -0.00 -0.000000 0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.300 %) Internal coordinates : 0.000 s ( 0.633 %) B/P matrices and projection : 0.005 s (50.075 %) Hessian update/contruction : 0.001 s ( 5.672 %) Making the step : 0.002 s (22.432 %) Converting the step to Cartesian: 0.000 s ( 3.174 %) Storing new data : 0.000 s ( 0.407 %) Checking convergence : 0.000 s ( 1.051 %) Final printing : 0.002 s (16.223 %) Total time : 0.009 s Time for energy+gradient : 118.313 s Time for complete geometry iter : 131.309 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.624088 10.511045 -0.000000 C -1.884844 10.321185 -0.000000 C -3.107771 9.953251 -0.000000 C 0.653347 10.504603 -0.000000 C -4.266695 9.421497 -0.000000 C 1.914424 10.316729 0.000000 C -5.346501 8.740229 -0.000000 C 3.139492 9.955248 0.000000 C -6.330886 7.929357 -0.000000 C 4.303424 9.434545 0.000000 C 5.392168 8.767076 0.000000 C -7.208737 7.003027 -0.000000 C 6.387603 7.969882 0.000000 C -7.971000 5.980132 -0.000000 C 7.278320 7.055340 0.000000 C -8.608373 4.875268 0.000000 C -8.103810 -6.097848 -0.000000 C -7.348166 -7.125844 -0.000000 C -6.468029 -8.050098 -0.000000 C -8.726015 -4.984364 0.000000 C -5.472181 -8.847057 -0.000000 C -9.212500 -3.804462 0.000000 C -4.375835 -9.501661 -0.000000 C -9.554535 -2.576464 0.000000 C -3.194357 -9.981519 -0.000000 C -9.760937 -1.316965 0.000000 C -9.726074 1.231591 0.000000 C -1.955754 -10.292656 -0.000000 C -9.487538 2.485237 0.000000 C -0.688041 -10.428747 0.000000 C -9.117345 3.705086 0.000000 C 0.588743 -10.394224 0.000000 C 8.707603 -4.904357 -0.000000 C 9.217188 -3.733562 -0.000000 C 9.584099 -2.512289 -0.000000 C 8.046000 -5.995335 -0.000000 C 9.811819 -1.255813 0.000000 C 7.257689 -6.998160 -0.000000 C 9.804989 1.292529 -0.000000 C 6.350868 -7.896603 0.000000 C 9.572664 2.548106 -0.000000 C 5.341396 -8.675800 0.000000 C 4.242579 -9.326337 0.000000 C 9.205090 3.769220 -0.000000 C 3.073479 -9.835110 0.000000 C 8.700749 4.942213 -0.000000 C 1.847887 -10.194233 0.000000 C 8.050983 6.040361 0.000000 C -9.811221 -0.041776 0.000000 C 9.878631 0.018530 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.179355 19.862996 -0.000000 1 C 6.0000 0 12.011 -3.561839 19.504213 -0.000000 2 C 6.0000 0 12.011 -5.872836 18.808919 -0.000000 3 C 6.0000 0 12.011 1.234647 19.850822 -0.000000 4 C 6.0000 0 12.011 -8.062885 17.804049 -0.000000 5 C 6.0000 0 12.011 3.617736 19.495792 0.000000 6 C 6.0000 0 12.011 -10.103422 16.516640 -0.000000 7 C 6.0000 0 12.011 5.932780 18.812693 0.000000 8 C 6.0000 0 12.011 -11.963640 14.984314 -0.000000 9 C 6.0000 0 12.011 8.132292 17.828705 0.000000 10 C 6.0000 0 12.011 10.189720 16.567372 0.000000 11 C 6.0000 0 12.011 -13.622538 13.233803 -0.000000 12 C 6.0000 0 12.011 12.070821 15.060894 0.000000 13 C 6.0000 0 12.011 -15.063006 11.300811 -0.000000 14 C 6.0000 0 12.011 13.754032 13.332661 0.000000 15 C 6.0000 0 12.011 -16.267468 9.212921 0.000000 16 C 6.0000 0 12.011 -15.313981 -11.523262 -0.000000 17 C 6.0000 0 12.011 -13.886022 -13.465895 -0.000000 18 C 6.0000 0 12.011 -12.222804 -15.212481 -0.000000 19 C 6.0000 0 12.011 -16.489779 -9.419082 0.000000 20 C 6.0000 0 12.011 -10.340923 -16.718514 -0.000000 21 C 6.0000 0 12.011 -17.409103 -7.189392 0.000000 22 C 6.0000 0 12.011 -8.269129 -17.955538 -0.000000 23 C 6.0000 0 12.011 -18.055455 -4.868811 0.000000 24 C 6.0000 0 12.011 -6.036459 -18.862337 -0.000000 25 C 6.0000 0 12.011 -18.445499 -2.488704 0.000000 26 C 6.0000 0 12.011 -18.379617 2.327369 0.000000 27 C 6.0000 0 12.011 -3.695839 -19.450300 -0.000000 28 C 6.0000 0 12.011 -17.928848 4.696417 0.000000 29 C 6.0000 0 12.011 -1.300209 -19.707475 0.000000 30 C 6.0000 0 12.011 -17.229285 7.001597 0.000000 31 C 6.0000 0 12.011 1.112563 -19.642238 0.000000 32 C 6.0000 0 12.011 16.454985 -9.267892 -0.000000 33 C 6.0000 0 12.011 17.417961 -7.055410 -0.000000 34 C 6.0000 0 12.011 18.111323 -4.747539 -0.000000 35 C 6.0000 0 12.011 15.204736 -11.329541 -0.000000 36 C 6.0000 0 12.011 18.541650 -2.373143 0.000000 37 C 6.0000 0 12.011 13.715045 -13.224605 -0.000000 38 C 6.0000 0 12.011 18.528744 2.442526 -0.000000 39 C 6.0000 0 12.011 12.001401 -14.922417 0.000000 40 C 6.0000 0 12.011 18.089712 4.815222 -0.000000 41 C 6.0000 0 12.011 10.093776 -16.394886 0.000000 42 C 6.0000 0 12.011 8.017312 -17.624223 0.000000 43 C 6.0000 0 12.011 17.395099 7.122793 -0.000000 44 C 6.0000 0 12.011 5.808033 -18.585664 0.000000 45 C 6.0000 0 12.011 16.442033 9.339430 -0.000000 46 C 6.0000 0 12.011 3.492001 -19.264309 0.000000 47 C 6.0000 0 12.011 15.214153 11.414627 0.000000 48 C 6.0000 0 12.011 -18.540521 -0.078945 0.000000 49 C 6.0000 0 12.011 18.667907 0.035016 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.274971877300 0.00000000 0.00000000 C 2 1 0 1.277077066175 171.81933137 0.00000000 C 1 2 3 1.277450666024 171.14714425 0.00000000 C 3 2 1 1.275095168455 172.09729197 0.00000000 C 4 1 2 1.274994734957 171.81538684 0.00000000 C 5 3 2 1.276755826895 172.39878932 0.00000000 C 6 4 1 1.277286165432 172.03380360 0.00000000 C 7 5 3 1.275353872125 172.76905230 0.00000000 C 8 6 4 1.275095903975 172.33762072 0.00000000 C 10 8 6 1.277058557966 172.59119665 0.00000000 C 9 7 5 1.276209241638 172.94025330 0.00000000 C 11 10 8 1.275307678906 172.82144995 0.00000000 C 12 9 7 1.275680075580 173.23273374 0.00000000 C 13 11 10 1.276621775875 172.93336731 0.00000000 C 14 12 9 1.275527127147 173.28624841 0.00000000 C 16 14 12 10.984709700468 147.38751860 0.00000000 C 17 16 14 1.275842661249 146.31443502 0.00000000 C 18 17 16 1.276278356316 172.71886259 0.00000000 C 17 16 14 1.275533735502 26.56338248 180.00000000 C 19 18 17 1.275483148991 172.26901577 0.00000000 C 20 17 16 1.276258046238 173.21075344 0.00000000 C 21 19 18 1.276903088024 172.17091350 0.00000000 C 22 20 17 1.274742596397 173.15727731 0.00000000 C 23 21 19 1.275207187944 171.26401099 0.00000000 C 24 22 20 1.276298715084 173.74259634 0.00000000 C 26 24 22 2.548794230453 169.90955224 0.00000000 C 25 23 21 1.277084022561 171.99639461 0.00000000 C 27 26 24 1.276138259333 170.01059463 0.00000000 C 28 25 23 1.274996642425 172.02640103 0.00000000 C 29 27 26 1.274783872654 173.89144490 0.00000000 C 30 28 25 1.277250655556 172.32386853 0.00000000 C 32 30 28 9.800741233799 147.48275805 0.00000000 C 33 32 30 1.276885747631 147.58699942 0.00000000 C 34 33 32 1.275198712760 173.20106685 0.00000000 C 33 32 30 1.275911774847 24.70001883 180.00000085 C 35 34 33 1.276944724282 173.55057824 0.00000000 C 36 33 32 1.275575069250 173.06340824 0.00000000 C 37 35 34 2.548351472121 169.57384645 0.00000000 C 38 36 33 1.276528662661 172.90461363 0.00000000 C 39 37 35 1.276890043726 169.67040142 0.00000000 C 40 38 36 1.275218079389 172.92997299 0.00000000 C 42 40 38 1.276948626914 172.96290613 0.00000000 C 41 39 37 1.275237181640 173.73056684 0.00000000 C 43 42 40 1.275007628520 172.89090565 0.00000000 C 44 41 39 1.276821698333 173.48681159 0.00000000 C 32 30 28 1.274927474959 172.52385396 0.00000000 C 15 13 11 1.275614095040 173.03664454 0.00000000 C 26 24 22 1.276180572270 172.95141528 0.00000000 C 37 35 34 1.276093315022 172.72858282 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.409347676549 0.00000000 0.00000000 C 2 1 0 2.413325906983 171.81933137 0.00000000 C 1 2 3 2.414031908380 171.14714425 0.00000000 C 3 2 1 2.409580663066 172.09729197 0.00000000 C 4 1 2 2.409390871261 171.81538684 0.00000000 C 5 3 2 2.412718852719 172.39878932 0.00000000 C 6 4 1 2.413721047314 172.03380360 0.00000000 C 7 5 3 2.410069542152 172.76905230 0.00000000 C 8 6 4 2.409582052997 172.33762072 0.00000000 C 10 8 6 2.413290931536 172.59119665 0.00000000 C 9 7 5 2.411685956276 172.94025330 0.00000000 C 11 10 8 2.409982249620 172.82144995 0.00000000 C 12 9 7 2.410685977345 173.23273374 0.00000000 C 13 11 10 2.412465533003 172.93336731 0.00000000 C 14 12 9 2.410396946695 173.28624841 0.00000000 C 16 14 12 20.758092994513 147.38751860 0.00000000 C 17 16 14 2.410993219734 146.31443502 0.00000000 C 18 17 16 2.411816564088 172.71886259 0.00000000 C 17 16 14 2.410409434677 26.56338248 180.00000000 C 19 18 17 2.410313840024 172.26901577 0.00000000 C 20 17 16 2.411778183603 173.21075344 0.00000000 C 21 19 18 2.412997135924 172.17091350 0.00000000 C 22 20 17 2.408914398434 173.15727731 0.00000000 C 23 21 19 2.409792349223 171.26401099 0.00000000 C 24 22 20 2.411855036585 173.74259634 0.00000000 C 26 24 22 4.816523067275 169.90955224 0.00000000 C 25 23 21 2.413339052647 171.99639461 0.00000000 C 27 26 24 2.411551819158 170.01059463 0.00000000 C 28 25 23 2.409394475852 172.02640103 0.00000000 C 29 27 26 2.408992399256 173.89144490 0.00000000 C 30 28 25 2.413653943372 172.32386853 0.00000000 C 32 30 28 18.520716841309 147.48275805 0.00000000 C 33 32 30 2.412964367330 147.58699942 0.00000000 C 34 33 32 2.409776333446 173.20106685 0.00000000 C 33 32 30 2.411123825507 24.70001883 180.00000085 C 35 34 33 2.413075817048 173.55057824 0.00000000 C 36 33 32 2.410487544141 173.06340824 0.00000000 C 37 35 34 4.815686375284 169.57384645 0.00000000 C 38 36 33 2.412289574530 172.90461363 0.00000000 C 39 37 35 2.412972485772 169.67040142 0.00000000 C 40 38 36 2.409812931070 172.92997299 0.00000000 C 42 40 38 2.413083191954 172.96290613 0.00000000 C 41 39 37 2.409849029093 173.73056684 0.00000000 C 43 42 40 2.409415236563 172.89090565 0.00000000 C 44 41 39 2.412843331697 173.48681159 0.00000000 C 32 30 28 2.409263768285 172.52385396 0.00000000 C 15 13 11 2.410561292195 173.03664454 0.00000000 C 26 24 22 2.411631779021 172.95141528 0.00000000 C 37 35 34 2.411466886720 172.72858282 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27260 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66586 la=0 lb=0: 7774 shell pairs la=1 lb=0: 10802 shell pairs la=1 lb=1: 3834 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.55 MB left = 7457.45 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3012.787094098639 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.205e-09 Time for diagonalization ... 0.183 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.574e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.351 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303140 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.2 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5351644357383520 0.00e+00 5.54e-04 2.03e-03 1.90e-02 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.032) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5361861747110197 -1.02e-03 4.73e-04 1.70e-03 1.34e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1903.5369195182042859 -7.33e-04 3.44e-04 1.20e-03 9.40e-03 0.700 1.4 4 -1903.5374329803166802 -5.13e-04 8.16e-04 2.78e-03 6.58e-03 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1903.5386324923924803 -1.20e-03 3.23e-05 1.20e-04 3.69e-05 2.2 *** Restarting incremental Fock matrix formation *** 6 -1903.5386325687991302 -7.64e-08 3.31e-05 1.30e-04 3.44e-05 1.1 7 -1903.5386323781799547 1.91e-07 1.84e-05 8.02e-05 6.32e-05 1.1 8 -1903.5386326895772982 -3.11e-07 8.18e-06 2.52e-05 6.96e-06 1.4 9 -1903.5386326878538057 1.72e-09 4.98e-06 2.22e-05 6.26e-06 1.2 10 -1903.5386326980938065 -1.02e-08 3.92e-06 1.78e-05 3.01e-06 1.2 11 -1903.5386326947650559 3.33e-09 2.46e-06 1.21e-05 4.79e-06 1.3 12 -1903.5386326996163007 -4.85e-09 1.43e-06 6.25e-06 1.01e-06 1.6 13 -1903.5386326990351336 5.81e-10 9.74e-07 4.23e-06 2.27e-06 1.3 14 -1903.5386326997745527 -7.39e-10 5.13e-07 1.70e-06 3.22e-07 1.4 15 -1903.5386326996936077 8.09e-11 3.53e-07 1.17e-06 7.09e-07 2.1 16 -1903.5386326997918331 -9.82e-11 2.25e-07 1.20e-06 1.52e-07 1.5 17 -1903.5386326997991091 -7.28e-12 1.38e-07 7.39e-07 2.73e-07 1.6 18 -1903.5386326998072946 -8.19e-12 1.11e-07 3.25e-07 7.88e-08 1.6 19 -1903.5386326998082041 -9.09e-13 6.10e-08 2.06e-07 1.30e-07 1.6 20 -1903.5386326998072946 9.09e-13 8.71e-08 2.29e-07 2.30e-08 1.7 21 -1903.5386326998109325 -3.64e-12 4.00e-08 1.40e-07 4.14e-08 1.7 22 -1903.5386326998036566 7.28e-12 5.06e-08 8.12e-08 9.22e-09 1.8 23 -1903.5386326998072946 -3.64e-12 2.22e-08 4.85e-08 2.10e-08 1.9 24 -1903.5386326998000186 7.28e-12 8.79e-09 2.16e-08 2.73e-09 1.9 25 -1903.5386326998054756 -5.46e-12 5.81e-09 8.89e-09 3.56e-09 1.9 *** Restarting incremental Fock matrix formation *** 26 -1903.5386326998063851 -9.09e-13 8.68e-10 1.03e-09 1.21e-09 2.0 27 -1903.5386326998091135 -2.73e-12 0.00e+00 0.00e+00 9.95e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 28 -1903.5386326998091135 0.00e+00 0.00e+00 0.00e+00 9.95e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 28 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53863269980911 Eh -51797.91955 eV Components: Nuclear Repulsion : 3012.78709409863905 Eh 81982.10472 eV Electronic Energy : -4916.32572679844816 Eh -133780.02427 eV One Electron Energy: -8542.49569589565726 Eh -232453.12557 eV Two Electron Energy: 3626.16996909720865 Eh 98673.10130 eV Virial components: Potential Energy : -3799.13461729428673 Eh -103379.70866 eV Kinetic Energy : 1895.59598459447784 Eh 51581.78911 eV Virial Ratio : 2.00419005324440 DFT components: N(Alpha) : 149.999999652657 electrons N(Beta) : 149.999999652657 electrons N(Total) : 299.999999305313 electrons E(X) : -259.506774689344 Eh E(C) : -9.787465169366 Eh E(XC) : -269.294239858711 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 3.6866e-05 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9471e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 54 sec Finished LeanSCF after 54.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019104683 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604546 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555132837180 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001998 0.000027693 -0.000000000 2 C : -0.000005899 0.000026640 -0.000000000 3 C : -0.000009356 0.000024747 -0.000000000 4 C : 0.000002042 0.000027285 -0.000000000 5 C : -0.000012149 0.000022347 -0.000000000 6 C : 0.000005777 0.000026006 0.000000000 7 C : -0.000014317 0.000019779 -0.000000000 8 C : 0.000008979 0.000024121 0.000000000 9 C : -0.000016052 0.000017240 -0.000000000 10 C : 0.000011627 0.000021996 0.000000000 11 C : 0.000013885 0.000019764 0.000000000 12 C : -0.000017426 0.000014723 -0.000000000 13 C : 0.000015834 0.000017513 0.000000000 14 C : -0.000018586 0.000012288 -0.000000000 15 C : 0.000017569 0.000015202 0.000000000 16 C : -0.000019488 0.000009863 -0.000000000 17 C : -0.000019989 -0.000012857 0.000000000 18 C : -0.000018913 -0.000015811 -0.000000000 19 C : -0.000017361 -0.000018918 -0.000000000 20 C : -0.000020682 -0.000010020 0.000000000 21 C : -0.000015052 -0.000021829 -0.000000000 22 C : -0.000021244 -0.000007354 0.000000000 23 C : -0.000012101 -0.000024341 -0.000000000 24 C : -0.000021473 -0.000004758 0.000000000 25 C : -0.000008425 -0.000025599 -0.000000000 26 C : -0.000021901 -0.000002261 -0.000000000 27 C : -0.000021566 0.000002770 0.000000000 28 C : -0.000004617 -0.000026072 -0.000000000 29 C : -0.000020834 0.000005124 0.000000000 30 C : -0.000000971 -0.000025751 0.000000000 31 C : -0.000020319 0.000007511 0.000000000 32 C : 0.000002356 -0.000024976 0.000000000 33 C : 0.000021107 -0.000010958 -0.000000000 34 C : 0.000021766 -0.000008080 -0.000000000 35 C : 0.000022153 -0.000005254 -0.000000000 36 C : 0.000019505 -0.000013438 -0.000000000 37 C : 0.000022604 -0.000002570 0.000000000 38 C : 0.000017640 -0.000015771 -0.000000000 39 C : 0.000022259 0.000002658 0.000000000 40 C : 0.000015487 -0.000017787 -0.000000000 41 C : 0.000021518 0.000005169 -0.000000000 42 C : 0.000013208 -0.000019562 0.000000000 43 C : 0.000010775 -0.000021183 0.000000000 44 C : 0.000020968 0.000007744 -0.000000000 45 C : 0.000008186 -0.000022629 0.000000000 46 C : 0.000020350 0.000010386 -0.000000000 47 C : 0.000005389 -0.000023904 0.000000000 48 C : 0.000019023 0.000012774 -0.000000000 49 C : -0.000021615 0.000000271 0.000000000 50 C : 0.000022328 0.000000073 0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001701489 RMS gradient ... 0.0000138926 MAX gradient ... 0.0000276928 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001812108 0.000584527 0.000000000 2 C : 0.001457310 0.000375755 -0.000000000 3 C : -0.001314187 -0.000481641 -0.000000000 4 C : 0.001577714 -0.000087024 -0.000000000 5 C : 0.000937215 0.000635033 0.000000000 6 C : -0.001500772 0.000415372 0.000000000 7 C : -0.000757940 -0.000563314 0.000000000 8 C : 0.001422832 -0.000442500 -0.000000000 9 C : 0.000271485 0.000372025 -0.000000000 10 C : -0.001109693 0.000695016 0.000000000 11 C : 0.000979093 -0.000662849 0.000000000 12 C : -0.000100275 -0.000171877 -0.000000000 13 C : -0.000520874 0.000660056 0.000000000 14 C : -0.000326813 -0.000390444 0.000000000 15 C : 0.000435069 -0.000459691 0.000000000 16 C : 0.000393600 0.000668864 -0.000000000 17 C : -0.000365218 0.000466306 0.000000000 18 C : -0.000080857 0.000116331 -0.000000000 19 C : 0.000231270 -0.000365548 -0.000000000 20 C : 0.000411612 -0.000757206 -0.000000000 21 C : -0.000701347 0.000610152 0.000000000 22 C : -0.000663117 0.001583897 0.000000000 23 C : 0.000724848 -0.001236491 -0.000000000 24 C : 0.000768277 -0.001651846 0.000000000 25 C : -0.001357263 0.000488336 0.000000000 26 C : -0.000629518 -0.000201152 -0.000000000 27 C : -0.000573410 0.000317647 0.000000000 28 C : 0.001488965 -0.000349413 -0.000000000 29 C : 0.000789900 0.001561876 -0.000000000 30 C : -0.001632421 -0.000023434 0.000000000 31 C : -0.000657699 -0.001475609 0.000000000 32 C : 0.001644878 0.000092148 -0.000000000 33 C : 0.000184078 -0.001556728 -0.000000000 34 C : 0.000486788 0.001777272 -0.000000000 35 C : -0.000820959 -0.001769954 -0.000000000 36 C : -0.000234803 -0.000004689 0.000000000 37 C : 0.000858253 0.000773405 0.000000000 38 C : 0.000466346 0.000501989 0.000000000 39 C : 0.000856056 -0.000770179 -0.000000000 40 C : -0.000586405 -0.000681620 -0.000000000 41 C : -0.000811046 0.001760761 -0.000000000 42 C : 0.001031357 0.000680902 0.000000000 43 C : -0.001172748 -0.000697230 -0.000000000 44 C : 0.000453719 -0.001789885 -0.000000000 45 C : 0.001463022 0.000484789 0.000000000 46 C : 0.000133497 0.001450290 0.000000000 47 C : -0.001535427 -0.000426957 0.000000000 48 C : -0.000211912 -0.000076063 -0.000000000 49 C : 0.000410462 0.000016953 -0.000000000 50 C : -0.000400833 0.000003641 -0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000987149 Norm of the Cartesian gradient ... 0.0089972309 RMS gradient ... 0.0007346208 MAX gradient ... 0.0018121084 ------- TIMINGS ------- Total SCF gradient time .... 1.248 sec Densities .... 0.031 sec ( 2.4%) One electron gradient .... 0.066 sec ( 5.3%) RI-J Coulomb gradient .... 0.353 sec ( 28.3%) XC gradient .... 0.670 sec ( 53.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555132837 Eh Current gradient norm .... 0.008997231 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.992705541 Lowest eigenvalues of augmented Hessian: -0.000110995 0.004532388 0.010586415 0.011321896 0.011419194 Length of the computed step .... 0.121450039 The final length of the internal step .... 0.121450039 Converting the step to Cartesian space: Initial RMS(Int)= 0.0096014686 Transforming coordinates: Iter 0: RMS(Cart)= 0.0162552199 RMS(Int)= 0.0095995461 done Storing new coordinates .... done The predicted energy change is .... -0.000056316 Previously predicted energy change .... -0.000095283 Actually observed energy change .... -0.000132515 Ratio of predicted to observed change .... 1.390754827 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001325151 0.0000050000 NO RMS gradient 0.0004279344 0.0001000000 NO MAX gradient 0.0012804635 0.0003000000 NO RMS step 0.0096014686 0.0020000000 NO MAX step 0.0692810106 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0367 Max(Angles) 0.51 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2750 -0.000405 0.0006 1.2756 2. B(C 2,C 1) 1.2771 0.001098 -0.0010 1.2760 3. B(C 3,C 0) 1.2775 0.001150 -0.0011 1.2764 4. B(C 4,C 2) 1.2751 -0.000312 0.0006 1.2757 5. B(C 5,C 3) 1.2750 -0.000446 0.0006 1.2756 6. B(C 6,C 4) 1.2768 0.000812 -0.0009 1.2759 7. B(C 7,C 5) 1.2773 0.001103 -0.0011 1.2762 8. B(C 8,C 6) 1.2754 -0.000137 0.0004 1.2757 9. B(C 9,C 7) 1.2751 -0.000394 0.0005 1.2756 10. B(C 10,C 9) 1.2771 0.000915 -0.0010 1.2760 11. B(C 11,C 8) 1.2762 0.000315 -0.0006 1.2756 12. B(C 12,C 10) 1.2753 -0.000266 0.0004 1.2757 13. B(C 13,C 11) 1.2757 0.000118 0.0001 1.2758 14. B(C 14,C 12) 1.2766 0.000574 -0.0009 1.2757 15. B(C 15,C 13) 1.2755 -0.000388 -0.0002 1.2753 16. B(C 17,C 16) 1.2758 0.000159 0.0001 1.2759 17. B(C 18,C 17) 1.2763 0.000305 -0.0007 1.2756 18. B(C 19,C 16) 1.2755 -0.000434 -0.0002 1.2753 19. B(C 20,C 18) 1.2755 -0.000106 0.0003 1.2758 20. B(C 21,C 19) 1.2763 0.000429 -0.0003 1.2760 21. B(C 22,C 20) 1.2769 0.000825 -0.0010 1.2759 22. B(C 22,C 0) 20.3613 0.000320 -0.0367 20.3247 23. B(C 23,C 21) 1.2747 -0.001280 0.0004 1.2752 24. B(C 24,C 22) 1.2752 -0.000286 0.0005 1.2757 25. B(C 25,C 23) 1.2763 0.000497 -0.0006 1.2757 26. B(C 27,C 24) 1.2771 0.001154 -0.0011 1.2760 27. B(C 28,C 26) 1.2761 0.000487 -0.0005 1.2757 28. B(C 29,C 27) 1.2750 -0.000387 0.0006 1.2756 29. B(C 30,C 28) 1.2748 -0.001218 0.0004 1.2752 30. B(C 30,C 15) 1.2761 0.000389 -0.0002 1.2759 31. B(C 31,C 29) 1.2773 0.001242 -0.0011 1.2762 32. B(C 32,C 22) 13.8676 0.000063 -0.0079 13.8598 33. B(C 32,C 0) 18.0199 0.000389 -0.0338 17.9860 34. B(C 33,C 32) 1.2769 0.001023 -0.0007 1.2762 35. B(C 34,C 33) 1.2752 -0.000814 0.0005 1.2757 36. B(C 35,C 32) 1.2759 0.000136 -0.0007 1.2752 37. B(C 36,C 34) 1.2769 0.001071 -0.0009 1.2760 38. B(C 37,C 35) 1.2756 -0.000001 0.0003 1.2758 39. B(C 39,C 37) 1.2765 0.000673 -0.0009 1.2757 40. B(C 40,C 38) 1.2769 0.001068 -0.0009 1.2760 41. B(C 41,C 39) 1.2752 -0.000227 0.0005 1.2757 42. B(C 42,C 41) 1.2769 0.001007 -0.0010 1.2760 43. B(C 43,C 40) 1.2752 -0.000807 0.0005 1.2757 44. B(C 44,C 42) 1.2750 -0.000360 0.0006 1.2756 45. B(C 45,C 32) 9.8466 0.000306 -0.0257 9.8209 46. B(C 45,C 22) 19.4839 0.000261 -0.0219 19.4621 47. B(C 45,C 0) 10.8611 0.000161 -0.0060 10.8552 48. B(C 45,C 43) 1.2768 0.001032 -0.0007 1.2761 49. B(C 46,C 44) 1.2771 0.001183 -0.0011 1.2761 50. B(C 46,C 31) 1.2749 -0.000411 0.0006 1.2755 51. B(C 47,C 45) 1.2760 0.000015 -0.0007 1.2753 52. B(C 47,C 14) 1.2756 -0.000043 0.0002 1.2758 53. B(C 48,C 45) 19.1712 0.000046 0.0044 19.1756 54. B(C 48,C 32) 19.1466 0.000078 -0.0037 19.1429 55. B(C 48,C 22) 10.9102 0.000145 -0.0131 10.8971 56. B(C 48,C 0) 13.9916 0.000023 -0.0077 13.9840 57. B(C 48,C 26) 1.2762 0.000737 -0.0010 1.2753 58. B(C 48,C 25) 1.2762 0.000644 -0.0010 1.2752 59. B(C 49,C 38) 1.2761 0.000182 -0.0007 1.2754 60. B(C 49,C 36) 1.2761 0.000186 -0.0007 1.2754 61. A(C 1,C 0,C 3) 171.15 0.000298 0.17 171.31 62. A(C 0,C 1,C 2) 171.82 0.000224 0.10 171.92 63. A(C 1,C 2,C 4) 172.10 0.000145 0.03 172.13 64. A(C 0,C 3,C 5) 171.82 0.000110 0.06 171.87 65. A(C 2,C 4,C 6) 172.40 -0.000031 0.01 172.41 66. A(C 3,C 5,C 7) 172.03 -0.000118 -0.03 172.00 67. A(C 4,C 6,C 8) 172.77 -0.000017 -0.05 172.72 68. A(C 5,C 7,C 9) 172.34 -0.000258 -0.07 172.26 69. A(C 6,C 8,C 11) 172.94 -0.000136 -0.05 172.89 70. A(C 7,C 9,C 10) 172.59 -0.000325 -0.08 172.51 71. A(C 9,C 10,C 12) 172.82 -0.000238 -0.08 172.75 72. A(C 8,C 11,C 13) 173.23 -0.000072 -0.08 173.16 73. A(C 10,C 12,C 14) 172.93 -0.000199 0.00 172.94 74. A(C 11,C 13,C 15) 173.29 -0.000151 -0.04 173.24 75. A(C 12,C 14,C 47) 173.04 0.000129 0.05 173.09 76. A(C 13,C 15,C 30) 173.53 -0.000051 -0.05 173.48 77. A(C 17,C 16,C 19) 172.88 -0.000141 -0.12 172.76 78. A(C 16,C 17,C 18) 172.72 -0.000014 -0.10 172.62 79. A(C 17,C 18,C 20) 172.27 0.000012 -0.01 172.26 80. A(C 16,C 19,C 21) 173.21 -0.000095 -0.14 173.07 81. A(C 18,C 20,C 22) 172.17 0.000278 0.08 172.25 82. A(C 19,C 21,C 23) 173.16 -0.000147 -0.09 173.06 83. A(C 20,C 22,C 24) 171.26 0.000180 0.26 171.52 84. A(C 21,C 23,C 25) 173.74 0.000193 -0.11 173.63 85. A(C 22,C 24,C 27) 172.00 0.000222 0.11 172.11 86. A(C 23,C 25,C 48) 172.95 -0.000316 0.22 173.18 87. A(C 28,C 26,C 48) 173.05 -0.000222 0.27 173.33 88. A(C 24,C 27,C 29) 172.03 0.000014 0.03 172.06 89. A(C 26,C 28,C 30) 173.89 0.000280 -0.02 173.87 90. A(C 27,C 29,C 31) 172.32 -0.000123 -0.02 172.30 91. A(C 15,C 30,C 28) 173.38 -0.000074 0.01 173.39 92. A(C 29,C 31,C 46) 172.52 -0.000184 -0.07 172.46 93. A(C 33,C 32,C 35) 172.29 0.000183 0.44 172.73 94. A(C 32,C 33,C 34) 173.20 0.000423 -0.04 173.16 95. A(C 33,C 34,C 36) 173.55 0.000260 -0.29 173.26 96. A(C 32,C 35,C 37) 173.06 0.000450 0.24 173.30 97. A(C 34,C 36,C 49) 172.73 -0.000869 -0.04 172.69 98. A(C 35,C 37,C 39) 172.90 0.000237 0.11 173.01 99. A(C 40,C 38,C 49) 172.83 -0.000840 -0.04 172.78 100. A(C 37,C 39,C 41) 172.93 -0.000042 0.06 172.99 101. A(C 38,C 40,C 43) 173.73 0.000308 -0.29 173.44 102. A(C 39,C 41,C 42) 172.96 -0.000082 -0.03 172.93 103. A(C 41,C 42,C 44) 172.89 -0.000200 -0.06 172.83 104. A(C 40,C 43,C 45) 173.49 0.000518 -0.05 173.44 105. A(C 42,C 44,C 46) 172.81 -0.000205 -0.09 172.72 106. A(C 43,C 45,C 47) 172.65 0.000248 0.45 173.10 107. A(C 31,C 46,C 44) 172.69 -0.000231 -0.09 172.61 108. A(C 14,C 47,C 45) 173.33 0.000450 0.20 173.53 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 173.92 0.000568 -0.19 173.73 111. L(C 36,C 49,C 38,C 34, 2) 180.00 -0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 173.69 -0.000346 -0.51 173.18 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 -0.00 0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 -0.00 -0.00 115. D(C 5,C 3,C 0,C 1) -0.00 0.000000 -0.00 -0.00 116. D(C 6,C 4,C 2,C 1) -0.00 0.000000 -0.00 -0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 -0.00 0.00 118. D(C 8,C 6,C 4,C 2) 0.00 0.000000 -0.00 0.00 119. D(C 9,C 7,C 5,C 3) -0.00 0.000000 -0.00 -0.00 120. D(C 11,C 8,C 6,C 4) 0.00 0.000000 0.00 0.00 121. D(C 10,C 9,C 7,C 5) 0.00 -0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 -0.000000 0.00 -0.00 123. D(C 13,C 11,C 8,C 6) 0.00 0.000000 -0.00 0.00 124. D(C 14,C 12,C 10,C 9) -0.00 -0.000000 0.00 0.00 125. D(C 15,C 13,C 11,C 8) -0.00 -0.000000 0.00 -0.00 126. D(C 47,C 14,C 12,C 10) 0.00 -0.000000 0.00 0.00 127. D(C 30,C 15,C 13,C 11) 0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 0.000000 0.00 0.00 129. D(C 20,C 18,C 17,C 16) -0.00 -0.000000 -0.00 -0.00 130. D(C 21,C 19,C 16,C 17) -0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) -0.00 -0.000000 0.00 -0.00 132. D(C 23,C 21,C 19,C 16) 0.00 0.000000 -0.00 0.00 133. D(C 24,C 22,C 20,C 18) 0.00 -0.000000 0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 0.00 -0.00 136. D(C 48,C 25,C 23,C 21) -0.00 0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 0.000000 -0.00 0.00 138. D(C 29,C 27,C 24,C 22) 0.00 -0.000000 0.00 0.00 139. D(C 30,C 28,C 26,C 48) -0.00 -0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 0.00 -0.00 141. D(C 15,C 30,C 28,C 26) 0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) -0.00 -0.000000 0.00 -0.00 143. D(C 46,C 31,C 29,C 27) 0.00 -0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) 0.00 0.000000 -0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 0.000000 -0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) 0.00 0.000000 -0.00 0.00 149. D(C 40,C 38,C 36,C 34) 0.00 -0.000000 0.00 0.00 150. D(C 41,C 39,C 37,C 35) -0.00 0.000000 -0.00 -0.00 151. D(C 43,C 40,C 38,C 49) 0.00 -0.000000 0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 0.000000 -0.00 0.00 153. D(C 44,C 42,C 41,C 39) -0.00 0.000000 -0.00 -0.00 154. D(C 45,C 43,C 40,C 38) -0.00 -0.000000 0.00 -0.00 155. D(C 46,C 44,C 42,C 41) 0.00 0.000000 -0.00 0.00 156. D(C 47,C 45,C 43,C 40) -0.00 -0.000000 0.00 0.00 157. D(C 31,C 46,C 44,C 42) 0.00 -0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 0.00 -0.00 159. D(C 14,C 47,C 45,C 43) 0.00 -0.000000 0.00 0.00 160. D(C 45,C 47,C 14,C 12) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.296 %) Internal coordinates : 0.000 s ( 0.634 %) B/P matrices and projection : 0.005 s (50.380 %) Hessian update/contruction : 0.001 s ( 5.558 %) Making the step : 0.002 s (22.527 %) Converting the step to Cartesian: 0.000 s ( 3.096 %) Storing new data : 0.000 s ( 0.402 %) Checking convergence : 0.000 s ( 1.036 %) Final printing : 0.002 s (16.040 %) Total time : 0.009 s Time for energy+gradient : 116.668 s Time for complete geometry iter : 129.899 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.622514 10.491496 -0.000000 C -1.884078 10.302786 -0.000000 C -3.107015 9.938512 -0.000000 C 0.653824 10.487522 -0.000000 C -4.268183 9.410336 -0.000000 C 1.915993 10.303227 -0.000000 C -5.349550 8.733250 -0.000000 C 3.140871 9.944927 -0.000000 C -6.336344 7.924694 -0.000000 C 4.305819 9.425232 -0.000000 C 5.393452 8.757896 -0.000000 C -7.215402 7.000398 -0.000000 C 6.387859 7.958762 -0.000000 C -7.978170 5.977724 0.000000 C 7.276466 7.043411 0.000000 C -8.615061 4.872830 0.000000 C -8.117710 -6.099212 0.000000 C -7.358051 -7.124307 0.000000 C -6.473228 -8.043142 0.000000 C -8.741878 -4.987072 0.000000 C -5.472583 -8.834571 -0.000000 C -9.227487 -3.807143 0.000000 C -4.374230 -9.483895 -0.000000 C -9.566851 -2.577954 0.000000 C -3.192368 -9.964147 -0.000000 C -9.767948 -1.318159 0.000000 C -9.728456 1.228169 0.000000 C -1.955479 -10.277693 -0.000000 C -9.491699 2.481657 0.000000 C -0.687545 -10.417315 -0.000000 C -9.122582 3.702267 0.000000 C 0.588228 -10.385808 -0.000000 C 8.701687 -4.888931 0.000000 C 9.224446 -3.724723 0.000000 C 9.604738 -2.507060 0.000000 C 8.036383 -5.976834 -0.000000 C 9.839609 -1.252884 0.000000 C 7.248399 -6.980251 -0.000000 C 9.834545 1.293406 0.000000 C 6.344366 -7.880258 -0.000000 C 9.596693 2.546978 0.000000 C 5.337271 -8.663289 -0.000000 C 4.241286 -9.316638 -0.000000 C 9.217214 3.764911 0.000000 C 3.072672 -9.827958 -0.000000 C 8.700852 4.931897 0.000000 C 1.848214 -10.187193 -0.000000 C 8.048501 6.027693 0.000000 C -9.817920 -0.043944 0.000000 C 9.912948 0.020399 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.176382 19.826054 -0.000000 1 C 6.0000 0 12.011 -3.560392 19.469444 -0.000000 2 C 6.0000 0 12.011 -5.871407 18.781066 -0.000000 3 C 6.0000 0 12.011 1.235548 19.818544 -0.000000 4 C 6.0000 0 12.011 -8.065696 17.782959 -0.000000 5 C 6.0000 0 12.011 3.620702 19.470277 -0.000000 6 C 6.0000 0 12.011 -10.109185 16.503451 -0.000000 7 C 6.0000 0 12.011 5.935385 18.793189 -0.000000 8 C 6.0000 0 12.011 -11.973956 14.975502 -0.000000 9 C 6.0000 0 12.011 8.136819 17.811108 -0.000000 10 C 6.0000 0 12.011 10.192147 16.550025 -0.000000 11 C 6.0000 0 12.011 -13.635134 13.228835 -0.000000 12 C 6.0000 0 12.011 12.071304 15.039881 -0.000000 13 C 6.0000 0 12.011 -15.076557 11.296261 0.000000 14 C 6.0000 0 12.011 13.750527 13.310117 0.000000 15 C 6.0000 0 12.011 -16.280105 9.208314 0.000000 16 C 6.0000 0 12.011 -15.340249 -11.525840 0.000000 17 C 6.0000 0 12.011 -13.904701 -13.462988 0.000000 18 C 6.0000 0 12.011 -12.232629 -15.199335 0.000000 19 C 6.0000 0 12.011 -16.519755 -9.424200 0.000000 20 C 6.0000 0 12.011 -10.341683 -16.694920 -0.000000 21 C 6.0000 0 12.011 -17.437422 -7.194457 0.000000 22 C 6.0000 0 12.011 -8.266097 -17.921964 -0.000000 23 C 6.0000 0 12.011 -18.078728 -4.871627 0.000000 24 C 6.0000 0 12.011 -6.032702 -18.829510 -0.000000 25 C 6.0000 0 12.011 -18.458746 -2.490959 0.000000 26 C 6.0000 0 12.011 -18.384118 2.320903 0.000000 27 C 6.0000 0 12.011 -3.695320 -19.422025 -0.000000 28 C 6.0000 0 12.011 -17.936712 4.689651 0.000000 29 C 6.0000 0 12.011 -1.299272 -19.685872 -0.000000 30 C 6.0000 0 12.011 -17.239182 6.996271 0.000000 31 C 6.0000 0 12.011 1.111589 -19.626334 -0.000000 32 C 6.0000 0 12.011 16.443805 -9.238740 0.000000 33 C 6.0000 0 12.011 17.431677 -7.038706 0.000000 34 C 6.0000 0 12.011 18.150324 -4.737656 0.000000 35 C 6.0000 0 12.011 15.186563 -11.294580 -0.000000 36 C 6.0000 0 12.011 18.594167 -2.367608 0.000000 37 C 6.0000 0 12.011 13.697490 -13.190763 -0.000000 38 C 6.0000 0 12.011 18.584596 2.444183 0.000000 39 C 6.0000 0 12.011 11.989113 -14.891530 -0.000000 40 C 6.0000 0 12.011 18.135121 4.813091 0.000000 41 C 6.0000 0 12.011 10.085980 -16.371244 -0.000000 42 C 6.0000 0 12.011 8.014869 -17.605894 -0.000000 43 C 6.0000 0 12.011 17.418010 7.114650 0.000000 44 C 6.0000 0 12.011 5.806508 -18.572149 -0.000000 45 C 6.0000 0 12.011 16.442228 9.319936 0.000000 46 C 6.0000 0 12.011 3.492619 -19.251004 -0.000000 47 C 6.0000 0 12.011 15.209462 11.390689 0.000000 48 C 6.0000 0 12.011 -18.553181 -0.083042 0.000000 49 C 6.0000 0 12.011 18.732757 0.038548 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275599806667 0.00000000 0.00000000 C 2 1 0 1.276036274256 171.92035492 0.00000000 C 1 2 3 1.276344549079 171.31412108 0.00000000 C 3 2 1 1.275649023203 172.12794763 0.00000000 C 4 1 2 1.275552871774 171.87111468 0.00000000 C 5 3 2 1.275853179236 172.40689533 0.00000000 C 6 4 1 1.276206922796 172.00210332 0.00000000 C 7 5 3 1.275745326284 172.72188742 0.00000000 C 8 6 4 1.275612691226 172.26307010 0.00000000 C 10 8 6 1.276041899201 172.51018804 0.00000000 C 9 7 5 1.275565230368 172.89337520 0.00000000 C 11 10 8 1.275719549939 172.74557812 0.00000000 C 12 9 7 1.275804299784 173.15465999 0.00000000 C 13 11 10 1.275731304805 172.93696746 0.00000000 C 14 12 9 1.275311894438 173.24265057 0.00000000 C 16 14 12 10.983307905587 147.44432232 0.00000000 C 17 16 14 1.275892454593 146.05462089 0.00000000 C 18 17 16 1.275605325199 172.62108408 0.00000000 C 17 16 14 1.275319835332 26.70713382 180.00000000 C 19 18 17 1.275794525405 172.26081933 0.00000000 C 20 17 16 1.275950002632 173.06746468 0.00000000 C 21 19 18 1.275931169461 172.24957217 0.00000000 C 22 20 17 1.275175763333 173.06420739 0.00000000 C 23 21 19 1.275711629592 171.52376656 0.00000000 C 24 22 20 1.275744568811 173.63524884 0.00000000 C 26 24 22 2.546633738389 170.04202605 0.00000000 C 25 23 21 1.276011561431 172.11008949 0.00000000 C 27 26 24 1.275650994346 170.19259007 0.00000000 C 28 25 23 1.275598146658 172.05936683 0.00000000 C 29 27 26 1.275200725513 173.87044500 0.00000000 C 30 28 25 1.276161920376 172.30138279 0.00000000 C 32 30 28 9.800198090828 147.29699180 0.00000000 C 33 32 30 1.276188771892 148.29897652 0.00000000 C 34 33 32 1.275666582642 173.16296193 0.00000000 C 33 32 30 1.275210972131 24.43457939 180.00000000 C 35 34 33 1.275978332803 173.26276012 0.00000000 C 36 33 32 1.275838577898 173.30518485 0.00000000 C 37 35 34 2.546294920907 169.27902491 0.00000000 C 38 36 33 1.275652505635 173.01464820 0.00000000 C 39 37 35 1.275937595831 169.37041458 0.00000000 C 40 38 36 1.275687003943 172.99349386 0.00000000 C 42 40 38 1.275949651415 172.93483634 0.00000000 C 41 39 37 1.275682023516 173.43773478 0.00000000 C 43 42 40 1.275581424151 172.83106367 0.00000000 C 44 41 39 1.276121981762 173.43765859 0.00000000 C 32 30 28 1.275544593305 172.45666837 0.00000000 C 46 44 41 1.275276765952 173.10187735 0.00000000 C 26 24 22 1.275194156491 173.17645299 0.00000000 C 37 35 34 1.275393250652 172.68947062 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.410534291083 0.00000000 0.00000000 C 2 1 0 2.411359095292 171.92035492 0.00000000 C 1 2 3 2.411941650282 171.31412108 0.00000000 C 3 2 1 2.410627296857 172.12794763 0.00000000 C 4 1 2 2.410445596990 171.87111468 0.00000000 C 5 3 2 2.411013095849 172.40689533 0.00000000 C 6 4 1 2.411681574300 172.00210332 0.00000000 C 7 5 3 2.410809283306 172.72188742 0.00000000 C 8 6 4 2.410558639371 172.26307010 0.00000000 C 10 8 6 2.411369724899 172.51018804 0.00000000 C 9 7 5 2.410468951347 172.89337520 0.00000000 C 11 10 8 2.410760573074 172.74557812 0.00000000 C 12 9 7 2.410920727071 173.15465999 0.00000000 C 13 11 10 2.410782786551 172.93696746 0.00000000 C 14 12 9 2.409990215819 173.24265057 0.00000000 C 16 14 12 20.755443986092 147.44432232 0.00000000 C 17 16 14 2.411087315517 146.05462089 0.00000000 C 18 17 16 2.410544719598 172.62108408 0.00000000 C 17 16 14 2.410005221936 26.70713382 180.00000000 C 19 18 17 2.410902256171 172.26081933 0.00000000 C 20 17 16 2.411196065550 173.06746468 0.00000000 C 21 19 18 2.411160476016 172.24957217 0.00000000 C 22 20 17 2.409732965313 173.06420739 0.00000000 C 23 21 19 2.410745605787 171.52376656 0.00000000 C 24 22 20 2.410807851890 173.63524884 0.00000000 C 26 24 22 4.812440328959 170.04202605 0.00000000 C 25 23 21 2.411312394821 172.11008949 0.00000000 C 27 26 24 2.410631021778 170.19259007 0.00000000 C 28 25 23 2.410531154122 172.05936683 0.00000000 C 29 27 26 2.409780136998 173.87044500 0.00000000 C 30 28 25 2.411596532050 172.30138279 0.00000000 C 32 30 28 18.519690449843 147.29699180 0.00000000 C 33 32 30 2.411647274062 148.29897652 0.00000000 C 34 33 32 2.410660479388 173.16296193 0.00000000 C 33 32 30 2.409799500300 24.43457939 180.00000000 C 35 34 33 2.411249601815 173.26276012 0.00000000 C 36 33 32 2.410985503318 173.30518485 0.00000000 C 37 35 34 4.811800056710 169.27902491 0.00000000 C 38 36 33 2.410633877700 173.01464820 0.00000000 C 39 37 35 2.411172620095 169.37041458 0.00000000 C 40 38 36 2.410699070054 172.99349386 0.00000000 C 42 40 38 2.411195401846 172.93483634 0.00000000 C 41 39 37 2.410689658411 173.43773478 0.00000000 C 43 42 40 2.410499553162 172.83106367 0.00000000 C 44 41 39 2.411521059007 173.43765859 0.00000000 C 32 30 28 2.410429952951 172.45666837 0.00000000 C 46 44 41 2.409923832603 173.10187735 0.00000000 C 26 24 22 2.409767723344 173.17645299 0.00000000 C 37 35 34 2.410143956784 172.68947062 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27288 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66602 la=0 lb=0: 7784 shell pairs la=1 lb=0: 10818 shell pairs la=1 lb=1: 3836 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.57 MB left = 7457.43 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.430976188227 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.060e-09 Time for diagonalization ... 0.184 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.577e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.351 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303149 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.5 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5372652997193654 0.00e+00 4.14e-04 1.20e-03 1.22e-02 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.033) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5376869904566774 -4.22e-04 3.54e-04 9.20e-04 8.60e-03 0.700 2.2 ***Turning on AO-DIIS*** 3 -1903.5379902894092083 -3.03e-04 2.64e-04 6.64e-04 6.03e-03 0.700 1.4 4 -1903.5382025337848972 -2.12e-04 6.28e-04 1.49e-03 4.22e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1903.5386983220096226 -4.96e-04 2.62e-05 8.46e-05 3.15e-05 1.9 *** Restarting incremental Fock matrix formation *** 6 -1903.5386984506394583 -1.29e-07 2.64e-05 6.92e-05 4.26e-05 1.1 7 -1903.5386984643628239 -1.37e-08 2.50e-05 8.04e-05 6.27e-05 1.1 8 -1903.5386986224730208 -1.58e-07 1.38e-05 5.08e-05 1.56e-05 1.1 9 -1903.5386986144703769 8.00e-09 7.19e-06 2.94e-05 1.15e-05 1.2 10 -1903.5386986438124950 -2.93e-08 5.79e-06 2.20e-05 5.37e-06 1.2 11 -1903.5386986337471171 1.01e-08 3.89e-06 1.58e-05 8.81e-06 1.3 12 -1903.5386986465709924 -1.28e-08 1.56e-06 5.89e-06 9.26e-07 1.3 13 -1903.5386986458706815 7.00e-10 1.05e-06 3.95e-06 2.62e-06 1.3 14 -1903.5386986467246970 -8.54e-10 5.06e-07 2.00e-06 4.01e-07 1.5 15 -1903.5386986466501185 7.46e-11 3.34e-07 1.44e-06 7.50e-07 1.4 16 -1903.5386986467347015 -8.46e-11 2.24e-07 1.14e-06 1.41e-07 1.5 17 -1903.5386986467274255 7.28e-12 1.42e-07 9.02e-07 2.75e-07 1.5 18 -1903.5386986467419774 -1.46e-11 9.88e-08 2.26e-07 8.47e-08 1.9 19 -1903.5386986467365205 5.46e-12 5.37e-08 1.54e-07 1.17e-07 1.6 20 -1903.5386986467465249 -1.00e-11 7.63e-08 1.45e-07 2.88e-08 1.6 21 -1903.5386986467447059 1.82e-12 3.99e-08 1.16e-07 4.47e-08 1.7 22 -1903.5386986467428869 1.82e-12 5.81e-08 1.13e-07 1.34e-08 2.0 23 -1903.5386986467510724 -8.19e-12 2.83e-08 5.77e-08 2.48e-08 1.8 24 -1903.5386986467456154 5.46e-12 1.16e-08 2.08e-08 2.74e-09 1.9 25 -1903.5386986467392489 6.37e-12 4.74e-09 8.42e-09 4.50e-09 1.9 *** Restarting incremental Fock matrix formation *** 26 -1903.5386986467456154 -6.37e-12 6.39e-09 1.44e-08 2.42e-09 2.9 27 -1903.5386986467456154 0.00e+00 2.65e-09 6.89e-09 2.85e-09 2.1 ***Energy convergence achieved*** 28 -1903.5386986467428869 2.73e-12 3.96e-09 7.38e-09 1.77e-09 2.0 29 -1903.5386986467383394 4.55e-12 1.33e-09 2.43e-09 1.68e-09 2.1 30 -1903.5386986467374300 9.09e-13 1.30e-09 2.05e-09 1.26e-09 2.3 31 -1903.5386986467483439 -1.09e-11 0.00e+00 0.00e+00 9.98e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 32 -1903.5386986467483439 0.00e+00 0.00e+00 0.00e+00 9.98e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 32 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53869864674834 Eh -51797.92135 eV Components: Nuclear Repulsion : 3013.43097618822685 Eh 81999.62564 eV Electronic Energy : -4916.96967483497519 Eh -133797.54699 eV One Electron Energy: -8543.78320546365831 Eh -232488.16049 eV Two Electron Energy: 3626.81353062868311 Eh 98690.61350 eV Virial components: Potential Energy : -3799.18901216230188 Eh -103381.18882 eV Kinetic Energy : 1895.65031351555331 Eh 51583.26747 eV Virial Ratio : 2.00416130816689 DFT components: N(Alpha) : 149.999999539622 electrons N(Beta) : 149.999999539622 electrons N(Total) : 299.999999079245 electrons E(X) : -259.518112754644 Eh E(C) : -9.787884610151 Eh E(XC) : -269.305997364795 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 3.1509e-05 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9784e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 3 sec Finished LeanSCF after 63.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.4 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019109977 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604621 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555204002599 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001997 0.000027433 -0.000000000 2 C : -0.000005819 0.000026409 -0.000000000 3 C : -0.000009230 0.000024639 -0.000000000 4 C : 0.000001967 0.000027149 -0.000000000 5 C : -0.000012053 0.000022370 -0.000000000 6 C : 0.000005704 0.000026043 -0.000000000 7 C : -0.000014301 0.000019899 -0.000000000 8 C : 0.000008970 0.000024282 -0.000000000 9 C : -0.000016121 0.000017388 -0.000000000 10 C : 0.000011707 0.000022165 -0.000000000 11 C : 0.000013987 0.000019839 -0.000000000 12 C : -0.000017557 0.000014857 -0.000000000 13 C : 0.000015839 0.000017424 -0.000000000 14 C : -0.000018723 0.000012369 -0.000000000 15 C : 0.000017360 0.000014991 -0.000000000 16 C : -0.000019581 0.000009900 -0.000000000 17 C : -0.000020223 -0.000013100 0.000000000 18 C : -0.000018976 -0.000016037 0.000000000 19 C : -0.000017236 -0.000019001 0.000000000 20 C : -0.000021000 -0.000010202 0.000000000 21 C : -0.000014818 -0.000021695 0.000000000 22 C : -0.000021513 -0.000007431 0.000000000 23 C : -0.000011877 -0.000024018 -0.000000000 24 C : -0.000021628 -0.000004728 0.000000000 25 C : -0.000008334 -0.000025293 -0.000000000 26 C : -0.000021826 -0.000002170 0.000000000 27 C : -0.000021344 0.000002737 0.000000000 28 C : -0.000004661 -0.000025903 -0.000000000 29 C : -0.000020738 0.000005093 0.000000000 30 C : -0.000001060 -0.000025769 -0.000000000 31 C : -0.000020307 0.000007507 0.000000000 32 C : 0.000002305 -0.000025148 -0.000000000 33 C : 0.000020534 -0.000010875 0.000000000 34 C : 0.000021604 -0.000008288 0.000000000 35 C : 0.000022476 -0.000005578 0.000000000 36 C : 0.000018957 -0.000013163 -0.000000000 37 C : 0.000023196 -0.000002783 0.000000000 38 C : 0.000017315 -0.000015447 -0.000000000 39 C : 0.000022867 0.000002843 0.000000000 40 C : 0.000015406 -0.000017556 -0.000000000 41 C : 0.000021875 0.000005464 0.000000000 42 C : 0.000013290 -0.000019509 -0.000000000 43 C : 0.000010916 -0.000021290 -0.000000000 44 C : 0.000020861 0.000007931 0.000000000 45 C : 0.000008297 -0.000022848 -0.000000000 46 C : 0.000019852 0.000010309 0.000000000 47 C : 0.000005427 -0.000024145 -0.000000000 48 C : 0.000018585 0.000012559 0.000000000 49 C : -0.000021549 0.000000315 0.000000000 50 C : 0.000023173 0.000000060 0.000000000 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001701847 RMS gradient ... 0.0000138955 MAX gradient ... 0.0000274327 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000693870 0.000519281 0.000000000 2 C : 0.000432400 0.000077940 -0.000000000 3 C : -0.000358072 -0.000137715 -0.000000000 4 C : 0.000598352 -0.000069011 -0.000000000 5 C : 0.000137286 0.000139782 0.000000000 6 C : -0.000541502 0.000174130 0.000000000 7 C : -0.000069633 -0.000082933 0.000000000 8 C : 0.000496989 -0.000128229 -0.000000000 9 C : -0.000166849 -0.000097850 -0.000000000 10 C : -0.000269874 0.000200378 -0.000000000 11 C : 0.000209477 -0.000137855 -0.000000000 12 C : 0.000197338 0.000177267 -0.000000000 13 C : 0.000099588 0.000015897 0.000000000 14 C : -0.000324468 -0.000455009 0.000000000 15 C : -0.000053889 0.000166314 0.000000000 16 C : 0.000296709 0.000465324 -0.000000000 17 C : -0.000335372 0.000477746 0.000000000 18 C : 0.000197864 -0.000207234 -0.000000000 19 C : -0.000193478 0.000066245 0.000000000 20 C : 0.000289391 -0.000499450 -0.000000000 21 C : -0.000006193 0.000175052 0.000000000 22 C : -0.000337663 0.000567077 0.000000000 23 C : -0.000049635 -0.000601671 -0.000000000 24 C : 0.000420721 -0.000336307 0.000000000 25 C : -0.000362333 0.000216634 0.000000000 26 C : -0.000330370 0.000572451 -0.000000000 27 C : -0.000297293 -0.000472442 0.000000000 28 C : 0.000443389 -0.000140187 -0.000000000 29 C : 0.000432968 0.000313729 -0.000000000 30 C : -0.000576811 -0.000024671 0.000000000 31 C : -0.000330388 -0.000544346 0.000000000 32 C : 0.000586693 0.000026166 -0.000000000 33 C : -0.000106893 -0.001147522 -0.000000000 34 C : 0.000015182 0.000288957 0.000000000 35 C : -0.000226902 0.000012169 -0.000000000 36 C : 0.000142389 0.000732122 0.000000000 37 C : 0.000480034 0.000608094 0.000000000 38 C : -0.000066278 -0.000143278 0.000000000 39 C : 0.000482472 -0.000626752 0.000000000 40 C : 0.000073515 -0.000023014 -0.000000000 41 C : -0.000221794 0.000022017 -0.000000000 42 C : 0.000223520 0.000153648 0.000000000 43 C : -0.000294676 -0.000203227 -0.000000000 44 C : -0.000005573 -0.000323512 -0.000000000 45 C : 0.000498052 0.000156565 0.000000000 46 C : -0.000185269 0.001041472 0.000000000 47 C : -0.000533145 -0.000164299 0.000000000 48 C : 0.000126128 -0.000757544 0.000000000 49 C : 0.000286716 -0.000052666 -0.000000000 50 C : -0.000228951 0.000010270 0.000000000 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0001032908 Norm of the Cartesian gradient ... 0.0036778131 RMS gradient ... 0.0003002922 MAX gradient ... 0.0011475225 ------- TIMINGS ------- Total SCF gradient time .... 1.253 sec Densities .... 0.030 sec ( 2.4%) One electron gradient .... 0.065 sec ( 5.2%) RI-J Coulomb gradient .... 0.357 sec ( 28.5%) XC gradient .... 0.671 sec ( 53.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555204003 Eh Current gradient norm .... 0.003677813 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.997576635 Lowest eigenvalues of augmented Hessian: -0.000032010 0.003470335 0.010586242 0.011419194 0.011489362 Length of the computed step .... 0.069745285 The final length of the internal step .... 0.069745285 Converting the step to Cartesian space: Initial RMS(Int)= 0.0055138489 Transforming coordinates: Iter 0: RMS(Cart)= 0.0074826791 RMS(Int)= 0.0055130551 done Storing new coordinates .... done The predicted energy change is .... -0.000016083 Previously predicted energy change .... -0.000056316 Actually observed energy change .... -0.000071165 Ratio of predicted to observed change .... 1.263677344 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000711654 0.0000050000 NO RMS gradient 0.0002132631 0.0001000000 NO MAX gradient 0.0006226653 0.0003000000 NO RMS step 0.0055138489 0.0020000000 NO MAX step 0.0479621261 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0254 Max(Angles) 0.19 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2756 -0.000070 0.0003 1.2759 2. B(C 2,C 1) 1.2760 0.000373 -0.0006 1.2754 3. B(C 3,C 0) 1.2763 0.000546 -0.0007 1.2756 4. B(C 4,C 2) 1.2756 -0.000015 0.0002 1.2759 5. B(C 5,C 3) 1.2756 -0.000060 0.0002 1.2758 6. B(C 6,C 4) 1.2759 0.000172 -0.0005 1.2754 7. B(C 7,C 5) 1.2762 0.000503 -0.0007 1.2755 8. B(C 8,C 6) 1.2757 0.000066 0.0001 1.2758 9. B(C 9,C 7) 1.2756 -0.000011 0.0002 1.2758 10. B(C 10,C 9) 1.2760 0.000323 -0.0006 1.2754 11. B(C 11,C 8) 1.2756 -0.000124 -0.0002 1.2754 12. B(C 12,C 10) 1.2757 0.000074 0.0001 1.2758 13. B(C 13,C 11) 1.2758 0.000139 -0.0001 1.2757 14. B(C 14,C 12) 1.2757 0.000017 -0.0004 1.2753 15. B(C 15,C 13) 1.2753 -0.000420 0.0001 1.2754 16. B(C 17,C 16) 1.2759 0.000244 -0.0001 1.2757 17. B(C 18,C 17) 1.2756 -0.000043 -0.0002 1.2754 18. B(C 19,C 16) 1.2753 -0.000342 0.0001 1.2754 19. B(C 20,C 18) 1.2758 0.000149 0.0000 1.2758 20. B(C 21,C 19) 1.2760 0.000234 -0.0003 1.2757 21. B(C 22,C 20) 1.2759 0.000251 -0.0005 1.2754 22. B(C 22,C 0) 20.3247 0.000241 -0.0254 20.2993 23. B(C 23,C 21) 1.2752 -0.000407 0.0003 1.2755 24. B(C 24,C 22) 1.2757 0.000002 0.0002 1.2759 25. B(C 25,C 23) 1.2757 0.000007 -0.0002 1.2755 26. B(C 27,C 24) 1.2760 0.000416 -0.0006 1.2754 27. B(C 28,C 26) 1.2757 -0.000086 -0.0002 1.2755 28. B(C 29,C 27) 1.2756 -0.000052 0.0003 1.2759 29. B(C 30,C 28) 1.2752 -0.000490 0.0003 1.2755 30. B(C 30,C 15) 1.2759 0.000130 -0.0002 1.2756 31. B(C 31,C 29) 1.2762 0.000523 -0.0007 1.2755 32. B(C 32,C 22) 13.8598 0.000111 -0.0076 13.8521 33. B(C 32,C 0) 17.9861 0.000143 -0.0182 17.9679 34. B(C 33,C 32) 1.2762 0.000618 -0.0005 1.2757 35. B(C 34,C 33) 1.2757 0.000347 0.0000 1.2757 36. B(C 35,C 32) 1.2752 -0.000504 -0.0000 1.2752 37. B(C 36,C 34) 1.2760 0.000370 -0.0005 1.2755 38. B(C 37,C 35) 1.2758 0.000184 -0.0001 1.2758 39. B(C 39,C 37) 1.2757 0.000023 -0.0004 1.2753 40. B(C 40,C 38) 1.2759 0.000380 -0.0005 1.2754 41. B(C 41,C 39) 1.2757 0.000058 0.0001 1.2758 42. B(C 42,C 41) 1.2759 0.000328 -0.0006 1.2754 43. B(C 43,C 40) 1.2757 0.000325 0.0000 1.2757 44. B(C 44,C 42) 1.2756 -0.000030 0.0002 1.2758 45. B(C 45,C 32) 9.8208 -0.000066 -0.0070 9.8138 46. B(C 45,C 22) 19.4621 0.000057 -0.0104 19.4517 47. B(C 45,C 0) 10.8552 0.000115 -0.0046 10.8505 48. B(C 45,C 43) 1.2761 0.000623 -0.0005 1.2756 49. B(C 46,C 44) 1.2761 0.000492 -0.0007 1.2754 50. B(C 46,C 31) 1.2755 -0.000066 0.0003 1.2758 51. B(C 47,C 45) 1.2753 -0.000510 -0.0000 1.2752 52. B(C 47,C 14) 1.2758 0.000192 -0.0001 1.2757 53. B(C 48,C 45) 19.1756 -0.000063 0.0069 19.1825 54. B(C 48,C 32) 19.1429 -0.000028 0.0017 19.1445 55. B(C 48,C 22) 10.8971 0.000007 -0.0047 10.8924 56. B(C 48,C 0) 13.9840 0.000084 -0.0072 13.9768 57. B(C 48,C 26) 1.2753 -0.000599 0.0001 1.2754 58. B(C 48,C 25) 1.2752 -0.000602 0.0001 1.2753 59. B(C 49,C 38) 1.2754 -0.000317 -0.0002 1.2752 60. B(C 49,C 36) 1.2754 -0.000306 -0.0002 1.2752 61. A(C 1,C 0,C 3) 171.31 -0.000002 0.12 171.44 62. A(C 0,C 1,C 2) 171.92 0.000083 0.07 171.99 63. A(C 1,C 2,C 4) 172.13 0.000074 0.03 172.15 64. A(C 0,C 3,C 5) 171.87 0.000024 0.05 171.92 65. A(C 2,C 4,C 6) 172.41 -0.000002 0.01 172.42 66. A(C 3,C 5,C 7) 172.00 -0.000091 0.01 172.01 67. A(C 4,C 6,C 8) 172.72 0.000036 -0.02 172.70 68. A(C 5,C 7,C 9) 172.26 -0.000150 -0.02 172.25 69. A(C 6,C 8,C 11) 172.89 -0.000026 -0.03 172.87 70. A(C 7,C 9,C 10) 172.51 -0.000165 -0.03 172.48 71. A(C 9,C 10,C 12) 172.75 -0.000106 -0.04 172.70 72. A(C 8,C 11,C 13) 173.15 0.000021 -0.05 173.11 73. A(C 10,C 12,C 14) 172.94 -0.000088 -0.02 172.92 74. A(C 11,C 13,C 15) 173.24 -0.000022 -0.04 173.21 75. A(C 12,C 14,C 47) 173.09 0.000107 -0.02 173.06 76. A(C 13,C 15,C 30) 173.48 0.000026 -0.04 173.44 77. A(C 17,C 16,C 19) 172.76 -0.000002 -0.04 172.72 78. A(C 16,C 17,C 18) 172.62 0.000046 -0.03 172.59 79. A(C 17,C 18,C 20) 172.26 0.000021 0.01 172.27 80. A(C 16,C 19,C 21) 173.07 0.000018 -0.06 173.01 81. A(C 18,C 20,C 22) 172.25 0.000175 0.03 172.28 82. A(C 19,C 21,C 23) 173.06 -0.000050 -0.03 173.03 83. A(C 20,C 22,C 24) 171.52 -0.000078 0.15 171.67 84. A(C 21,C 23,C 25) 173.64 0.000235 -0.08 173.56 85. A(C 22,C 24,C 27) 172.11 0.000085 0.05 172.16 86. A(C 23,C 25,C 48) 173.18 -0.000246 0.12 173.29 87. A(C 28,C 26,C 48) 173.33 -0.000185 0.12 173.44 88. A(C 24,C 27,C 29) 172.06 -0.000046 0.03 172.08 89. A(C 26,C 28,C 30) 173.87 0.000277 -0.06 173.81 90. A(C 27,C 29,C 31) 172.30 -0.000095 -0.00 172.30 91. A(C 15,C 30,C 28) 173.39 -0.000022 -0.01 173.37 92. A(C 29,C 31,C 46) 172.46 -0.000102 -0.03 172.43 93. A(C 33,C 32,C 35) 172.73 -0.000024 0.19 172.92 94. A(C 32,C 33,C 34) 173.16 0.000245 -0.03 173.13 95. A(C 33,C 34,C 36) 173.26 0.000162 -0.11 173.15 96. A(C 32,C 35,C 37) 173.31 0.000415 0.04 173.34 97. A(C 34,C 36,C 49) 172.69 -0.000561 0.08 172.77 98. A(C 35,C 37,C 39) 173.01 0.000172 0.01 173.02 99. A(C 40,C 38,C 49) 172.78 -0.000545 0.07 172.85 100. A(C 37,C 39,C 41) 172.99 0.000009 0.01 173.00 101. A(C 38,C 40,C 43) 173.44 0.000191 -0.13 173.31 102. A(C 39,C 41,C 42) 172.93 -0.000007 -0.03 172.90 103. A(C 41,C 42,C 44) 172.83 -0.000083 -0.04 172.80 104. A(C 40,C 43,C 45) 173.44 0.000322 -0.06 173.37 105. A(C 42,C 44,C 46) 172.72 -0.000092 -0.05 172.67 106. A(C 43,C 45,C 47) 173.10 0.000035 0.16 173.26 107. A(C 31,C 46,C 44) 172.61 -0.000116 -0.04 172.57 108. A(C 14,C 47,C 45) 173.53 0.000434 -0.01 173.52 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 173.73 0.000015 -0.06 173.67 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 -0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 173.18 -0.000322 -0.12 173.06 113. D(C 2,C 1,C 0,C 3) 0.00 -0.000000 -0.00 0.00 114. D(C 4,C 2,C 1,C 0) -0.00 -0.000000 -0.00 -0.00 115. D(C 5,C 3,C 0,C 1) -0.00 0.000000 -0.00 -0.00 116. D(C 6,C 4,C 2,C 1) -0.00 -0.000000 0.00 -0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 -0.00 0.00 118. D(C 8,C 6,C 4,C 2) 0.00 -0.000000 0.00 0.00 119. D(C 9,C 7,C 5,C 3) -0.00 0.000000 -0.00 -0.00 120. D(C 11,C 8,C 6,C 4) 0.00 -0.000000 0.00 0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 -0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 0.000000 -0.00 -0.00 123. D(C 13,C 11,C 8,C 6) 0.00 -0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 -0.00 0.00 125. D(C 15,C 13,C 11,C 8) -0.00 -0.000000 0.00 -0.00 126. D(C 47,C 14,C 12,C 10) 0.00 0.000000 -0.00 0.00 127. D(C 30,C 15,C 13,C 11) 0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 0.000000 -0.00 0.00 129. D(C 20,C 18,C 17,C 16) -0.00 0.000000 -0.00 -0.00 130. D(C 21,C 19,C 16,C 17) -0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) -0.00 0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) 0.00 0.000000 -0.00 0.00 133. D(C 24,C 22,C 20,C 18) 0.00 0.000000 -0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) -0.00 -0.000000 0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 -0.000000 0.00 0.00 138. D(C 29,C 27,C 24,C 22) 0.00 0.000000 -0.00 0.00 139. D(C 30,C 28,C 26,C 48) -0.00 -0.000000 0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) 0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) -0.00 -0.000000 0.00 -0.00 143. D(C 46,C 31,C 29,C 27) 0.00 0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 0.00 -0.00 145. D(C 36,C 34,C 33,C 32) 0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 -0.000000 0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 -0.000000 0.00 -0.00 148. D(C 39,C 37,C 35,C 32) 0.00 -0.000000 0.00 0.00 149. D(C 40,C 38,C 36,C 34) 0.00 0.000000 -0.00 0.00 150. D(C 41,C 39,C 37,C 35) -0.00 -0.000000 0.00 -0.00 151. D(C 43,C 40,C 38,C 49) 0.00 0.000000 -0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 -0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) -0.00 -0.000000 0.00 -0.00 154. D(C 45,C 43,C 40,C 38) -0.00 0.000000 -0.00 -0.00 155. D(C 46,C 44,C 42,C 41) 0.00 -0.000000 0.00 0.00 156. D(C 47,C 45,C 43,C 40) 0.00 0.000000 -0.00 -0.00 157. D(C 31,C 46,C 44,C 42) 0.00 -0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) 0.00 0.000000 -0.00 0.00 160. D(C 45,C 47,C 14,C 12) 0.00 0.000000 -0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.337 %) Internal coordinates : 0.000 s ( 0.652 %) B/P matrices and projection : 0.005 s (48.871 %) Hessian update/contruction : 0.001 s ( 5.615 %) Making the step : 0.002 s (23.436 %) Converting the step to Cartesian: 0.000 s ( 3.215 %) Storing new data : 0.000 s ( 0.413 %) Checking convergence : 0.000 s ( 1.075 %) Final printing : 0.002 s (16.388 %) Total time : 0.009 s Time for energy+gradient : 125.194 s Time for complete geometry iter : 138.236 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.621255 10.477180 -0.000000 C -1.883304 10.289736 0.000000 C -3.106461 9.928347 0.000000 C 0.654340 10.474658 -0.000000 C -4.269231 9.403188 0.000000 C 1.917109 10.292889 -0.000000 C -5.352159 8.729471 0.000000 C 3.142080 9.937486 -0.000000 C -6.340994 7.923277 0.000000 C 4.308176 9.419962 -0.000000 C 5.396222 8.754458 -0.000000 C -7.221724 7.000878 0.000000 C 6.391181 7.955928 -0.000000 C -7.985547 5.979088 0.000000 C 7.279804 7.041144 -0.000000 C -8.622954 4.874400 -0.000000 C -8.121524 -6.097604 0.000000 C -7.359711 -7.120911 0.000000 C -6.472516 -8.037105 0.000000 C -8.747366 -4.986338 0.000000 C -5.469810 -8.825959 0.000000 C -9.233428 -3.806907 0.000000 C -4.370588 -9.472812 0.000000 C -9.572788 -2.577389 -0.000000 C -3.188809 -9.953778 0.000000 C -9.772091 -1.317552 -0.000000 C -9.732995 1.228955 -0.000000 C -1.952994 -10.268949 0.000000 C -9.498423 2.482685 -0.000000 C -0.685061 -10.410989 -0.000000 C -9.129971 3.703846 -0.000000 C 0.590060 -10.381871 -0.000000 C 8.699450 -4.884178 0.000000 C 9.225509 -3.722067 0.000000 C 9.608849 -2.505346 0.000000 C 8.034454 -5.972249 -0.000000 C 9.844217 -1.251803 0.000000 C 7.247444 -6.976360 -0.000000 C 9.841062 1.293870 0.000000 C 6.344688 -7.877137 -0.000000 C 9.604341 2.547111 0.000000 C 5.338481 -8.661503 -0.000000 C 4.243451 -9.315336 -0.000000 C 9.223009 3.764481 0.000000 C 3.074668 -9.826845 -0.000000 C 8.703835 4.929601 -0.000000 C 1.850599 -10.184979 -0.000000 C 8.051691 6.025463 -0.000000 C -9.822913 -0.043246 -0.000000 C 9.919896 0.021112 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.174001 19.799000 -0.000000 1 C 6.0000 0 12.011 -3.558929 19.444784 0.000000 2 C 6.0000 0 12.011 -5.870360 18.761856 0.000000 3 C 6.0000 0 12.011 1.236524 19.794234 -0.000000 4 C 6.0000 0 12.011 -8.067678 17.769450 0.000000 5 C 6.0000 0 12.011 3.622811 19.450742 -0.000000 6 C 6.0000 0 12.011 -10.114115 16.496309 0.000000 7 C 6.0000 0 12.011 5.937671 18.779127 -0.000000 8 C 6.0000 0 12.011 -11.982742 14.972824 0.000000 9 C 6.0000 0 12.011 8.141273 17.801149 -0.000000 10 C 6.0000 0 12.011 10.197382 16.543528 -0.000000 11 C 6.0000 0 12.011 -13.647080 13.229742 0.000000 12 C 6.0000 0 12.011 12.077582 15.034526 -0.000000 13 C 6.0000 0 12.011 -15.090498 11.298838 0.000000 14 C 6.0000 0 12.011 13.756837 13.305834 -0.000000 15 C 6.0000 0 12.011 -16.295022 9.211281 -0.000000 16 C 6.0000 0 12.011 -15.347457 -11.522801 0.000000 17 C 6.0000 0 12.011 -13.907839 -13.456572 0.000000 18 C 6.0000 0 12.011 -12.231282 -15.187927 0.000000 19 C 6.0000 0 12.011 -16.530126 -9.422812 0.000000 20 C 6.0000 0 12.011 -10.336442 -16.678646 0.000000 21 C 6.0000 0 12.011 -17.448651 -7.194011 0.000000 22 C 6.0000 0 12.011 -8.259214 -17.901020 0.000000 23 C 6.0000 0 12.011 -18.089949 -4.870559 -0.000000 24 C 6.0000 0 12.011 -6.025976 -18.809915 0.000000 25 C 6.0000 0 12.011 -18.466575 -2.489812 -0.000000 26 C 6.0000 0 12.011 -18.392696 2.322388 -0.000000 27 C 6.0000 0 12.011 -3.690625 -19.405501 0.000000 28 C 6.0000 0 12.011 -17.949419 4.691595 -0.000000 29 C 6.0000 0 12.011 -1.294578 -19.673917 -0.000000 30 C 6.0000 0 12.011 -17.253145 6.999254 -0.000000 31 C 6.0000 0 12.011 1.115053 -19.618892 -0.000000 32 C 6.0000 0 12.011 16.439579 -9.229759 0.000000 33 C 6.0000 0 12.011 17.433685 -7.033687 0.000000 34 C 6.0000 0 12.011 18.158094 -4.734418 0.000000 35 C 6.0000 0 12.011 15.182918 -11.285916 -0.000000 36 C 6.0000 0 12.011 18.602874 -2.365565 0.000000 37 C 6.0000 0 12.011 13.695684 -13.183411 -0.000000 38 C 6.0000 0 12.011 18.596913 2.445060 0.000000 39 C 6.0000 0 12.011 11.989723 -14.885633 -0.000000 40 C 6.0000 0 12.011 18.149574 4.813342 0.000000 41 C 6.0000 0 12.011 10.088267 -16.367869 -0.000000 42 C 6.0000 0 12.011 8.018961 -17.603435 -0.000000 43 C 6.0000 0 12.011 17.428962 7.113838 0.000000 44 C 6.0000 0 12.011 5.810281 -18.570046 -0.000000 45 C 6.0000 0 12.011 16.447864 9.315596 -0.000000 46 C 6.0000 0 12.011 3.497125 -19.246821 -0.000000 47 C 6.0000 0 12.011 15.215492 11.386475 -0.000000 48 C 6.0000 0 12.011 -18.562615 -0.081723 -0.000000 49 C 6.0000 0 12.011 18.745886 0.039895 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275893313102 0.00000000 0.00000000 C 2 1 0 1.275427382294 171.98786126 0.00000000 C 1 2 3 1.275597466375 171.43873073 0.00000000 C 3 2 1 1.275863399250 172.15407833 0.00000000 C 4 1 2 1.275783704283 171.92214035 0.00000000 C 5 3 2 1.275392862897 172.41923903 0.00000000 C 6 4 1 1.275486784460 172.01202230 0.00000000 C 7 5 3 1.275830141975 172.69657745 0.00000000 C 8 6 4 1.275778382315 172.24704536 0.00000000 C 10 8 6 1.275437240468 172.48000617 0.00000000 C 9 7 5 1.275345125459 172.86636495 0.00000000 C 11 10 8 1.275771487283 172.70239408 0.00000000 C 12 9 7 1.275728139633 173.10325852 0.00000000 C 13 11 10 1.275335812219 172.91858137 0.00000000 C 14 12 9 1.275390975163 173.20564240 0.00000000 C 16 14 12 10.983455731443 147.39831586 0.00000000 C 17 16 14 1.275742128353 145.95038334 0.00000000 C 18 17 16 1.275353203392 172.58747972 0.00000000 C 17 16 14 1.275378498227 26.77065178 179.99999915 C 19 18 17 1.275817957919 172.27182417 0.00000000 C 20 17 16 1.275661965050 173.01004739 0.00000000 C 21 19 18 1.275423776120 172.28223401 0.00000000 C 22 20 17 1.275492266124 173.03272185 0.00000000 C 23 21 19 1.275903646159 171.67031328 0.00000000 C 24 22 20 1.275503850526 173.55944283 0.00000000 C 26 24 22 2.546806890055 170.13092728 0.00000000 C 25 23 21 1.275370670648 172.16161818 0.00000000 C 27 26 24 1.275485253536 170.28209025 0.00000000 C 28 25 23 1.275864321108 172.08468240 0.00000000 C 29 27 26 1.275535421614 173.80769259 0.00000000 C 30 28 25 1.275454192025 172.29996358 0.00000000 C 32 30 28 9.797286570513 147.17317141 0.00000000 C 33 32 30 1.275633316132 148.49003456 0.00000000 C 34 33 32 1.275680008757 173.13252431 0.00000000 C 33 32 30 1.275193487784 24.43301318 180.00000000 C 35 34 33 1.275447998401 173.14657667 0.00000000 C 36 33 32 1.275783855516 173.34308190 0.00000000 C 37 35 34 2.545675361759 169.29483339 0.00000000 C 38 36 33 1.275290809977 173.02607917 0.00000000 C 39 37 35 1.275401696793 169.37458366 0.00000000 C 40 38 36 1.275806725351 173.00021858 0.00000000 C 42 40 38 1.275377593284 172.90371532 0.00000000 C 41 39 37 1.275697234446 173.30366564 0.00000000 C 43 42 40 1.275811359148 172.79512402 0.00000000 C 44 41 39 1.275557872237 173.37513088 0.00000000 C 45 43 42 1.275384581284 172.67203556 0.00000000 C 46 44 41 1.275226872674 173.26089970 0.00000000 C 26 24 22 1.275318703226 173.29436866 0.00000000 C 37 35 34 1.275162699003 172.76824148 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.411088937865 0.00000000 0.00000000 C 2 1 0 2.410208456240 171.98786126 0.00000000 C 1 2 3 2.410529868573 171.43873073 0.00000000 C 3 2 1 2.411032408877 172.15407833 0.00000000 C 4 1 2 2.410881807214 171.92214035 0.00000000 C 5 3 2 2.410143224033 172.41923903 0.00000000 C 6 4 1 2.410320710065 172.01202230 0.00000000 C 7 5 3 2.410969561736 172.69657745 0.00000000 C 8 6 4 2.410871750152 172.24704536 0.00000000 C 10 8 6 2.410227085489 172.48000617 0.00000000 C 9 7 5 2.410053013350 172.86636495 0.00000000 C 11 10 8 2.410858720430 172.70239408 0.00000000 C 12 9 7 2.410776805244 173.10325852 0.00000000 C 13 11 10 2.410035413876 172.91858137 0.00000000 C 14 12 9 2.410139656733 173.20564240 0.00000000 C 16 14 12 20.755723336475 147.39831586 0.00000000 C 17 16 14 2.410803240093 145.95038334 0.00000000 C 18 17 16 2.410068278431 172.58747972 0.00000000 C 17 16 14 2.410116078741 26.77065178 179.99999915 C 19 18 17 2.410946537206 172.27182417 0.00000000 C 20 17 16 2.410651753403 173.01004739 0.00000000 C 21 19 18 2.410201641559 172.28223401 0.00000000 C 22 20 17 2.410331068909 173.03272185 0.00000000 C 23 21 19 2.411108464512 171.67031328 0.00000000 C 24 22 20 2.410352960256 173.55944283 0.00000000 C 26 24 22 4.812767538187 170.13092728 0.00000000 C 25 23 21 2.410101286761 172.16161818 0.00000000 C 27 26 24 2.410317817038 170.28209025 0.00000000 C 28 25 23 2.411034150936 172.08468240 0.00000000 C 29 27 26 2.410412620966 173.80769259 0.00000000 C 30 28 25 2.410259119290 172.29996358 0.00000000 C 32 30 28 18.514188473813 147.17317141 0.00000000 C 33 32 30 2.410597614795 148.49003456 0.00000000 C 34 33 32 2.410685851070 173.13252431 0.00000000 C 33 32 30 2.409766459671 24.43301318 180.00000000 C 35 34 33 2.410247415035 173.14657667 0.00000000 C 36 33 32 2.410882093004 173.34308190 0.00000000 C 37 35 34 4.810629259595 169.29483339 0.00000000 C 38 36 33 2.409950371964 173.02607917 0.00000000 C 39 37 35 2.410159917678 169.37458366 0.00000000 C 40 38 36 2.410925310728 173.00021858 0.00000000 C 42 40 38 2.410114368647 172.90371532 0.00000000 C 41 39 37 2.410718402903 173.30366564 0.00000000 C 43 42 40 2.410934067335 172.79512402 0.00000000 C 44 41 39 2.410455046495 173.37513088 0.00000000 C 45 43 42 2.410127574053 172.67203556 0.00000000 C 46 44 41 2.409829547971 173.26089970 0.00000000 C 26 24 22 2.410003082565 173.29436866 0.00000000 C 37 35 34 2.409708277307 172.76824148 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27294 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66610 la=0 lb=0: 7786 shell pairs la=1 lb=0: 10822 shell pairs la=1 lb=1: 3836 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.57 MB left = 7457.43 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.780989473658 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.409e-10 Time for diagonalization ... 0.183 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.579e-06 Time for construction of square roots ... 0.159 sec Total time needed ... 0.356 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303142 Total number of batches ... 4751 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.4 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -1903.5384986702852075 0.00e+00 5.95e-04 1.62e-03 2.02e-04 1.9 *** Restarting incremental Fock matrix formation *** 2 -1903.5387137520788201 -2.15e-04 1.62e-04 2.87e-04 2.02e-04 1.1 3 -1903.5387176390299828 -3.89e-06 1.39e-04 3.93e-04 1.14e-04 1.1 4 -1903.5387147096130320 2.93e-06 8.80e-05 2.36e-04 1.92e-04 1.1 5 -1903.5387185764498099 -3.87e-06 2.93e-05 1.17e-04 2.49e-05 1.7 6 -1903.5387183441612251 2.32e-07 2.21e-05 7.86e-05 6.41e-05 1.2 7 -1903.5387186634566206 -3.19e-07 1.55e-05 5.82e-05 1.58e-05 1.6 8 -1903.5387185993063213 6.42e-08 1.05e-05 3.72e-05 2.33e-05 1.3 9 -1903.5387186898301479 -9.05e-08 5.91e-06 2.51e-05 4.67e-06 1.4 10 -1903.5387186761213343 1.37e-08 4.22e-06 1.83e-05 1.30e-05 1.5 11 -1903.5387186923803711 -1.63e-08 1.62e-06 7.98e-06 9.26e-07 1.4 12 -1903.5387186915663733 8.14e-10 1.15e-06 5.74e-06 1.99e-06 1.5 13 -1903.5387186925631795 -9.97e-10 5.60e-07 2.33e-06 3.71e-07 1.5 14 -1903.5387186924713205 9.19e-11 3.97e-07 1.61e-06 8.46e-07 1.6 15 -1903.5387186925922833 -1.21e-10 1.57e-07 6.53e-07 1.26e-07 1.7 16 -1903.5387186925859169 6.37e-12 9.40e-08 3.38e-07 1.94e-07 7.5 17 -1903.5387186925868264 -9.09e-13 1.01e-07 3.13e-07 6.35e-08 1.7 18 -1903.5387186925850074 1.82e-12 5.49e-08 2.42e-07 1.24e-07 1.9 19 -1903.5387186925941023 -9.09e-12 5.76e-08 1.15e-07 2.85e-08 2.2 20 -1903.5387186925859169 8.19e-12 3.12e-08 7.37e-08 3.29e-08 1.9 21 -1903.5387186925904643 -4.55e-12 3.27e-08 6.39e-08 1.03e-08 2.0 *** Restarting incremental Fock matrix formation *** 22 -1903.5387186925877359 2.73e-12 1.67e-08 3.17e-08 8.60e-09 2.5 23 -1903.5387186925986498 -1.09e-11 1.52e-08 3.21e-08 2.41e-09 2.0 24 -1903.5387186925868264 1.18e-11 1.07e-08 1.52e-08 2.64e-09 2.0 25 -1903.5387186925913738 -4.55e-12 6.72e-09 1.56e-08 3.83e-09 2.7 26 -1903.5387186926013783 -1.00e-11 3.96e-09 8.04e-09 1.78e-09 2.1 27 -1903.5387186925922833 9.09e-12 2.57e-09 6.01e-09 2.32e-09 2.2 28 -1903.5387186925922833 0.00e+00 0.00e+00 0.00e+00 1.00e-09 1.0 ***Energy convergence achieved*** ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 28 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53871869259228 Eh -51797.92189 eV Components: Nuclear Repulsion : 3013.78098947365788 Eh 82009.14999 eV Electronic Energy : -4917.31970816624926 Eh -133807.07188 eV One Electron Energy: -8544.48309690614406 Eh -232507.20550 eV Two Electron Energy: 3627.16338873989434 Eh 98700.13363 eV Virial components: Potential Energy : -3799.21923730108347 Eh -103382.01129 eV Kinetic Energy : 1895.68051860849118 Eh 51584.08940 eV Virial Ratio : 2.00414531879553 DFT components: N(Alpha) : 149.999999495066 electrons N(Beta) : 149.999999495066 electrons N(Total) : 299.999998990133 electrons E(X) : -259.524410681458 Eh E(C) : -9.788116703409 Eh E(XC) : -269.312527384867 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 3.2996e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9962e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 4 sec Finished LeanSCF after 64.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 61.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019112915 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604665 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555226943319 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001986 0.000027216 -0.000000000 2 C : -0.000005750 0.000026231 0.000000000 3 C : -0.000009132 0.000024550 0.000000000 4 C : 0.000001915 0.000026997 -0.000000000 5 C : -0.000011971 0.000022373 0.000000000 6 C : 0.000005629 0.000025992 -0.000000000 7 C : -0.000014272 0.000019973 0.000000000 8 C : 0.000008916 0.000024322 -0.000000000 9 C : -0.000016151 0.000017491 0.000000000 10 C : 0.000011705 0.000022253 -0.000000000 11 C : 0.000014026 0.000019930 -0.000000000 12 C : -0.000017640 0.000014961 0.000000000 13 C : 0.000015886 0.000017478 -0.000000000 14 C : -0.000018831 0.000012448 -0.000000000 15 C : 0.000017375 0.000015009 -0.000000000 16 C : -0.000019694 0.000009943 -0.000000000 17 C : -0.000020297 -0.000013197 0.000000000 18 C : -0.000018975 -0.000016121 0.000000000 19 C : -0.000017154 -0.000019012 0.000000000 20 C : -0.000021121 -0.000010273 0.000000000 21 C : -0.000014698 -0.000021605 0.000000000 22 C : -0.000021619 -0.000007456 0.000000000 23 C : -0.000011768 -0.000023832 0.000000000 24 C : -0.000021693 -0.000004720 -0.000000000 25 C : -0.000008296 -0.000025122 0.000000000 26 C : -0.000021771 -0.000002148 -0.000000000 27 C : -0.000021273 0.000002712 -0.000000000 28 C : -0.000004693 -0.000025797 0.000000000 29 C : -0.000020772 0.000005077 -0.000000000 30 C : -0.000001119 -0.000025757 0.000000000 31 C : -0.000020383 0.000007509 -0.000000000 32 C : 0.000002260 -0.000025217 -0.000000000 33 C : 0.000020364 -0.000010818 -0.000000000 34 C : 0.000021551 -0.000008317 0.000000000 35 C : 0.000022530 -0.000005652 0.000000000 36 C : 0.000018830 -0.000013087 -0.000000000 37 C : 0.000023256 -0.000002839 0.000000000 38 C : 0.000017265 -0.000015378 -0.000000000 39 C : 0.000022967 0.000002869 0.000000000 40 C : 0.000015433 -0.000017529 -0.000000000 41 C : 0.000022002 0.000005524 0.000000000 42 C : 0.000013356 -0.000019549 -0.000000000 43 C : 0.000010983 -0.000021384 -0.000000000 44 C : 0.000020904 0.000007975 0.000000000 45 C : 0.000008335 -0.000022973 -0.000000000 46 C : 0.000019783 0.000010299 -0.000000000 47 C : 0.000005424 -0.000024261 -0.000000000 48 C : 0.000018553 0.000012557 -0.000000000 49 C : -0.000021509 0.000000315 -0.000000000 50 C : 0.000023316 0.000000042 0.000000000 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0001701992 RMS gradient ... 0.0000138967 MAX gradient ... 0.0000272161 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000095141 0.000464660 0.000000000 2 C : -0.000169330 -0.000099659 0.000000000 3 C : 0.000182362 0.000046577 0.000000000 4 C : -0.000068348 -0.000069035 0.000000000 5 C : -0.000241675 -0.000109988 0.000000000 6 C : 0.000097334 -0.000007844 0.000000000 7 C : 0.000238099 0.000121348 0.000000000 8 C : -0.000098849 0.000044525 0.000000000 9 C : -0.000247816 -0.000211604 0.000000000 10 C : 0.000180422 -0.000093526 0.000000000 11 C : -0.000191417 0.000111180 -0.000000000 12 C : 0.000218872 0.000200523 0.000000000 13 C : 0.000269578 -0.000217835 -0.000000000 14 C : -0.000153820 -0.000222230 0.000000000 15 C : -0.000167763 0.000301306 -0.000000000 16 C : 0.000131217 0.000138528 -0.000000000 17 C : -0.000144340 0.000216259 0.000000000 18 C : 0.000208157 -0.000200842 -0.000000000 19 C : -0.000262672 0.000169814 -0.000000000 20 C : 0.000117860 -0.000134169 -0.000000000 21 C : 0.000290988 -0.000010254 0.000000000 22 C : -0.000104234 -0.000111831 -0.000000000 23 C : -0.000431909 -0.000258637 0.000000000 24 C : 0.000216449 0.000262928 -0.000000000 25 C : 0.000226528 0.000051397 0.000000000 26 C : -0.000167681 0.000169627 -0.000000000 27 C : -0.000142325 -0.000138900 -0.000000000 28 C : -0.000177258 0.000004568 0.000000000 29 C : 0.000215837 -0.000254109 -0.000000000 30 C : 0.000123467 -0.000011872 0.000000000 31 C : -0.000098855 0.000097135 0.000000000 32 C : -0.000113064 0.000000190 0.000000000 33 C : 0.000046323 -0.000390891 -0.000000000 34 C : -0.000204319 -0.000325572 -0.000000000 35 C : -0.000008255 0.000597017 -0.000000000 36 C : 0.000052869 0.000604943 -0.000000000 37 C : 0.000244306 0.000291732 -0.000000000 38 C : -0.000197342 -0.000303795 0.000000000 39 C : 0.000246765 -0.000299535 -0.000000000 40 C : 0.000275381 0.000222063 0.000000000 41 C : -0.000002872 -0.000566976 -0.000000000 42 C : -0.000204149 -0.000113854 0.000000000 43 C : 0.000188284 0.000091037 0.000000000 44 C : -0.000221947 0.000305781 -0.000000000 45 C : -0.000126002 -0.000039571 0.000000000 46 C : -0.000064480 0.000320441 -0.000000000 47 C : 0.000120356 0.000023550 0.000000000 48 C : 0.000020476 -0.000598313 -0.000000000 49 C : 0.000180417 -0.000070633 -0.000000000 50 C : -0.000176764 0.000004346 -0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000001 0.0000000001 -0.0000990949 Norm of the Cartesian gradient ... 0.0022164255 RMS gradient ... 0.0001809704 MAX gradient ... 0.0006049427 ------- TIMINGS ------- Total SCF gradient time .... 1.270 sec Densities .... 0.029 sec ( 2.3%) One electron gradient .... 0.066 sec ( 5.2%) RI-J Coulomb gradient .... 0.355 sec ( 28.0%) XC gradient .... 0.685 sec ( 53.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555226943 Eh Current gradient norm .... 0.002216426 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996347181 Lowest eigenvalues of augmented Hessian: -0.000027877 0.002294676 0.010584958 0.011419194 0.011445346 Length of the computed step .... 0.085708012 The final length of the internal step .... 0.085708012 Converting the step to Cartesian space: Initial RMS(Int)= 0.0067758133 Transforming coordinates: Iter 0: RMS(Cart)= 0.0100224382 RMS(Int)= 0.0067744757 done Storing new coordinates .... done The predicted energy change is .... -0.000014041 Previously predicted energy change .... -0.000016083 Actually observed energy change .... -0.000022941 Ratio of predicted to observed change .... 1.426394191 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000229407 0.0000050000 NO RMS gradient 0.0001371870 0.0001000000 NO MAX gradient 0.0005461772 0.0003000000 NO RMS step 0.0067758133 0.0020000000 NO MAX step 0.0626296290 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0331 Max(Angles) 0.17 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2759 0.000056 0.0002 1.2760 2. B(C 2,C 1) 1.2754 -0.000126 -0.0004 1.2750 3. B(C 3,C 0) 1.2756 0.000006 -0.0006 1.2750 4. B(C 4,C 2) 1.2759 0.000062 0.0001 1.2759 5. B(C 5,C 3) 1.2758 0.000074 0.0001 1.2759 6. B(C 6,C 4) 1.2754 -0.000203 -0.0002 1.2752 7. B(C 7,C 5) 1.2755 -0.000024 -0.0005 1.2750 8. B(C 8,C 6) 1.2758 0.000062 -0.0000 1.2758 9. B(C 9,C 7) 1.2758 0.000085 0.0001 1.2758 10. B(C 10,C 9) 1.2754 -0.000117 -0.0004 1.2751 11. B(C 11,C 8) 1.2753 -0.000264 -0.0000 1.2753 12. B(C 12,C 10) 1.2758 0.000104 -0.0001 1.2757 13. B(C 13,C 11) 1.2757 0.000031 -0.0002 1.2756 14. B(C 14,C 12) 1.2753 -0.000242 -0.0001 1.2752 15. B(C 15,C 13) 1.2754 -0.000239 0.0002 1.2756 16. B(C 17,C 16) 1.2757 0.000091 -0.0002 1.2755 17. B(C 18,C 17) 1.2754 -0.000198 -0.0000 1.2753 18. B(C 19,C 16) 1.2754 -0.000169 0.0002 1.2756 19. B(C 20,C 18) 1.2758 0.000112 -0.0001 1.2757 20. B(C 21,C 19) 1.2757 0.000002 -0.0003 1.2754 21. B(C 22,C 20) 1.2754 -0.000140 -0.0003 1.2751 22. B(C 22,C 0) 20.2993 0.000201 -0.0331 20.2661 23. B(C 23,C 21) 1.2755 0.000079 0.0003 1.2758 24. B(C 24,C 22) 1.2759 0.000085 0.0000 1.2760 25. B(C 25,C 23) 1.2755 -0.000137 -0.0002 1.2753 26. B(C 27,C 24) 1.2754 -0.000110 -0.0004 1.2749 27. B(C 28,C 26) 1.2755 -0.000195 -0.0001 1.2754 28. B(C 29,C 27) 1.2759 0.000064 0.0001 1.2760 29. B(C 30,C 28) 1.2755 0.000004 0.0003 1.2758 30. B(C 30,C 15) 1.2756 -0.000058 -0.0002 1.2754 31. B(C 31,C 29) 1.2755 -0.000059 -0.0005 1.2749 32. B(C 32,C 22) 13.8521 0.000121 -0.0111 13.8411 33. B(C 32,C 0) 17.9679 0.000009 -0.0188 17.9492 34. B(C 33,C 32) 1.2756 0.000160 -0.0004 1.2752 35. B(C 34,C 33) 1.2757 0.000546 -0.0001 1.2756 36. B(C 35,C 32) 1.2752 -0.000435 0.0002 1.2754 37. B(C 36,C 34) 1.2754 -0.000041 -0.0003 1.2752 38. B(C 37,C 35) 1.2758 0.000100 -0.0002 1.2756 39. B(C 39,C 37) 1.2753 -0.000265 -0.0001 1.2752 40. B(C 40,C 38) 1.2754 -0.000038 -0.0003 1.2751 41. B(C 41,C 39) 1.2758 0.000088 -0.0000 1.2758 42. B(C 42,C 41) 1.2754 -0.000145 -0.0004 1.2750 43. B(C 43,C 40) 1.2757 0.000522 -0.0001 1.2756 44. B(C 44,C 42) 1.2758 0.000064 0.0001 1.2759 45. B(C 45,C 32) 9.8138 -0.000234 -0.0008 9.8130 46. B(C 45,C 22) 19.4517 -0.000045 -0.0093 19.4424 47. B(C 45,C 0) 10.8505 0.000060 -0.0052 10.8453 48. B(C 45,C 43) 1.2756 0.000149 -0.0004 1.2751 49. B(C 46,C 44) 1.2754 -0.000068 -0.0005 1.2749 50. B(C 46,C 31) 1.2758 0.000054 0.0001 1.2760 51. B(C 47,C 45) 1.2752 -0.000411 0.0002 1.2754 52. B(C 47,C 14) 1.2757 0.000104 -0.0002 1.2755 53. B(C 48,C 45) 19.1825 -0.000122 0.0132 19.1957 54. B(C 48,C 32) 19.1445 -0.000074 0.0066 19.1511 55. B(C 48,C 22) 10.8924 -0.000034 -0.0024 10.8900 56. B(C 48,C 0) 13.9768 0.000111 -0.0109 13.9659 57. B(C 48,C 26) 1.2754 -0.000361 0.0001 1.2755 58. B(C 48,C 25) 1.2753 -0.000331 0.0001 1.2754 59. B(C 49,C 38) 1.2752 -0.000372 0.0002 1.2754 60. B(C 49,C 36) 1.2752 -0.000368 0.0002 1.2753 61. A(C 1,C 0,C 3) 171.44 -0.000173 0.17 171.61 62. A(C 0,C 1,C 2) 171.99 -0.000015 0.09 172.07 63. A(C 1,C 2,C 4) 172.15 0.000007 0.04 172.19 64. A(C 0,C 3,C 5) 171.92 0.000001 0.07 172.00 65. A(C 2,C 4,C 6) 172.42 -0.000007 0.02 172.44 66. A(C 3,C 5,C 7) 172.01 -0.000017 0.03 172.05 67. A(C 4,C 6,C 8) 172.70 0.000041 -0.03 172.67 68. A(C 5,C 7,C 9) 172.25 -0.000012 0.00 172.25 69. A(C 6,C 8,C 11) 172.87 0.000016 -0.03 172.83 70. A(C 7,C 9,C 10) 172.48 0.000002 -0.02 172.46 71. A(C 9,C 10,C 12) 172.70 0.000024 -0.05 172.65 72. A(C 8,C 11,C 13) 173.10 0.000052 -0.06 173.04 73. A(C 10,C 12,C 14) 172.92 0.000001 -0.04 172.88 74. A(C 11,C 13,C 15) 173.21 0.000030 -0.05 173.15 75. A(C 12,C 14,C 47) 173.06 0.000048 -0.06 173.00 76. A(C 13,C 15,C 30) 173.43 0.000054 -0.07 173.37 77. A(C 17,C 16,C 19) 172.72 0.000036 -0.02 172.70 78. A(C 16,C 17,C 18) 172.59 0.000042 -0.01 172.57 79. A(C 17,C 18,C 20) 172.27 -0.000004 0.03 172.30 80. A(C 16,C 19,C 21) 173.01 0.000050 -0.04 172.97 81. A(C 18,C 20,C 22) 172.28 0.000084 0.03 172.31 82. A(C 19,C 21,C 23) 173.03 -0.000026 -0.01 173.02 83. A(C 20,C 22,C 24) 171.67 -0.000200 0.17 171.84 84. A(C 21,C 23,C 25) 173.56 0.000211 -0.09 173.46 85. A(C 22,C 24,C 27) 172.16 0.000022 0.05 172.21 86. A(C 23,C 25,C 48) 173.29 -0.000188 0.12 173.41 87. A(C 28,C 26,C 48) 173.45 -0.000152 0.10 173.54 88. A(C 24,C 27,C 29) 172.08 -0.000040 0.03 172.12 89. A(C 26,C 28,C 30) 173.81 0.000230 -0.11 173.70 90. A(C 27,C 29,C 31) 172.30 -0.000029 0.00 172.30 91. A(C 15,C 30,C 28) 173.37 -0.000014 -0.03 173.34 92. A(C 29,C 31,C 46) 172.43 -0.000003 -0.02 172.41 93. A(C 33,C 32,C 35) 172.92 -0.000223 0.17 173.09 94. A(C 32,C 33,C 34) 173.13 0.000098 -0.03 173.10 95. A(C 33,C 34,C 36) 173.15 0.000137 -0.08 173.06 96. A(C 32,C 35,C 37) 173.34 0.000258 -0.03 173.31 97. A(C 34,C 36,C 49) 172.77 -0.000267 0.16 172.92 98. A(C 35,C 37,C 39) 173.03 0.000059 -0.02 173.01 99. A(C 40,C 38,C 49) 172.85 -0.000269 0.14 172.98 100. A(C 37,C 39,C 41) 173.00 0.000014 -0.02 172.98 101. A(C 38,C 40,C 43) 173.30 0.000134 -0.12 173.19 102. A(C 39,C 41,C 42) 172.90 0.000033 -0.05 172.86 103. A(C 41,C 42,C 44) 172.80 0.000009 -0.05 172.75 104. A(C 40,C 43,C 45) 173.38 0.000130 -0.09 173.29 105. A(C 42,C 44,C 46) 172.67 0.000011 -0.05 172.62 106. A(C 43,C 45,C 47) 173.26 -0.000208 0.10 173.36 107. A(C 31,C 46,C 44) 172.57 -0.000001 -0.04 172.53 108. A(C 14,C 47,C 45) 173.52 0.000282 -0.10 173.42 109. L(C 25,C 48,C 26,C 23, 2) 180.00 0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 173.67 -0.000159 -0.03 173.64 111. L(C 36,C 49,C 38,C 34, 2) 180.00 -0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 173.05 -0.000109 -0.04 173.01 113. D(C 2,C 1,C 0,C 3) 0.00 -0.000000 0.00 0.00 114. D(C 4,C 2,C 1,C 0) -0.00 0.000000 -0.00 -0.00 115. D(C 5,C 3,C 0,C 1) -0.00 -0.000000 0.00 0.00 116. D(C 6,C 4,C 2,C 1) -0.00 0.000000 -0.00 -0.00 117. D(C 7,C 5,C 3,C 0) 0.00 -0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) 0.00 0.000000 -0.00 -0.00 119. D(C 9,C 7,C 5,C 3) -0.00 -0.000000 0.00 0.00 120. D(C 11,C 8,C 6,C 4) 0.00 0.000000 -0.00 -0.00 121. D(C 10,C 9,C 7,C 5) 0.00 -0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 -0.000000 0.00 0.00 123. D(C 13,C 11,C 8,C 6) 0.00 0.000000 -0.00 -0.00 124. D(C 14,C 12,C 10,C 9) 0.00 -0.000000 0.00 0.00 125. D(C 15,C 13,C 11,C 8) -0.00 0.000000 -0.00 -0.00 126. D(C 47,C 14,C 12,C 10) 0.00 -0.000000 0.00 0.00 127. D(C 30,C 15,C 13,C 11) 0.00 0.000000 -0.00 -0.00 128. D(C 18,C 17,C 16,C 19) 0.00 -0.000000 0.00 0.00 129. D(C 20,C 18,C 17,C 16) -0.00 -0.000000 0.00 0.00 130. D(C 21,C 19,C 16,C 17) -0.00 -0.000000 0.00 0.00 131. D(C 22,C 20,C 18,C 17) -0.00 -0.000000 0.00 0.00 132. D(C 23,C 21,C 19,C 16) 0.00 -0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) 0.00 -0.000000 0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 -0.000000 0.00 0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 0.00 0.00 136. D(C 48,C 25,C 23,C 21) -0.00 -0.000000 0.00 0.00 137. D(C 28,C 26,C 25,C 23) 0.00 0.000000 -0.00 -0.00 138. D(C 29,C 27,C 24,C 22) 0.00 -0.000000 0.00 0.00 139. D(C 30,C 28,C 26,C 48) -0.00 0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 0.00 0.00 141. D(C 15,C 30,C 28,C 26) 0.00 0.000000 -0.00 -0.00 142. D(C 28,C 30,C 15,C 13) -0.00 0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) 0.00 -0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) 0.00 0.000000 -0.00 -0.00 146. D(C 37,C 35,C 32,C 33) 0.00 0.000000 -0.00 -0.00 147. D(C 49,C 36,C 34,C 33) -0.00 0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) 0.00 0.000000 -0.00 -0.00 149. D(C 40,C 38,C 36,C 34) 0.00 0.000000 -0.00 -0.00 150. D(C 41,C 39,C 37,C 35) -0.00 0.000000 -0.00 -0.00 151. D(C 43,C 40,C 38,C 49) 0.00 -0.000000 0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 0.000000 -0.00 -0.00 153. D(C 44,C 42,C 41,C 39) -0.00 0.000000 -0.00 -0.00 154. D(C 45,C 43,C 40,C 38) -0.00 -0.000000 0.00 0.00 155. D(C 46,C 44,C 42,C 41) 0.00 0.000000 -0.00 -0.00 156. D(C 47,C 45,C 43,C 40) -0.00 -0.000000 0.00 0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 -0.00 -0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 0.00 0.00 159. D(C 14,C 47,C 45,C 43) 0.00 -0.000000 0.00 0.00 160. D(C 45,C 47,C 14,C 12) 0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.304 %) Internal coordinates : 0.000 s ( 0.640 %) B/P matrices and projection : 0.005 s (49.643 %) Hessian update/contruction : 0.001 s ( 5.501 %) Making the step : 0.002 s (23.399 %) Converting the step to Cartesian: 0.000 s ( 3.223 %) Storing new data : 0.000 s ( 0.388 %) Checking convergence : 0.000 s ( 1.050 %) Final printing : 0.002 s (15.851 %) Total time : 0.010 s Time for energy+gradient : 126.520 s Time for complete geometry iter : 139.768 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.620381 10.458096 -0.000001 C -1.882869 10.272597 -0.000001 C -3.106742 9.915089 -0.000001 C 0.654641 10.457438 -0.000001 C -4.271546 9.394284 -0.000001 C 1.918018 10.279148 -0.000001 C -5.357024 8.725150 -0.000001 C 3.143657 9.928008 -0.000000 C -6.348740 7.922575 -0.000001 C 4.311537 9.414415 -0.000000 C 5.401209 8.752332 0.000000 C -7.232266 7.002878 -0.000000 C 6.397775 7.955926 0.000000 C -7.997954 5.982686 -0.000000 C 7.287583 7.042511 0.000000 C -8.636538 4.878437 0.000000 C -8.122508 -6.092580 0.000001 C -7.358330 -7.113853 0.000000 C -6.468700 -8.027622 0.000000 C -8.750731 -4.982438 0.000001 C -5.464347 -8.814241 0.000000 C -9.238267 -3.803912 0.000001 C -4.364317 -9.459156 -0.000000 C -9.579074 -2.574510 0.000001 C -3.183121 -9.941674 -0.000000 C -9.777685 -1.314730 0.000001 C -9.741901 1.231971 0.000001 C -1.948400 -10.259367 -0.000001 C -9.510784 2.486238 0.000000 C -0.680729 -10.404831 -0.000001 C -9.143217 3.707969 0.000000 C 0.593949 -10.379224 -0.000001 C 8.698239 -4.882637 0.000000 C 9.225103 -3.721385 0.000000 C 9.608865 -2.504918 0.000000 C 8.035441 -5.972326 -0.000000 C 9.842778 -1.251414 0.000001 C 7.250114 -6.977541 -0.000000 C 9.842701 1.294545 0.000001 C 6.348553 -7.879344 -0.000000 C 9.610003 2.548219 0.000001 C 5.343112 -8.664658 -0.000001 C 4.248466 -9.318436 -0.000001 C 9.230003 3.765898 0.000001 C 3.079247 -9.829176 -0.000001 C 8.710462 4.930359 0.000001 C 1.855078 -10.185208 -0.000001 C 8.059705 6.027275 0.000001 C -9.830538 -0.040405 0.000001 C 9.920468 0.021545 0.000001 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.172351 19.762936 -0.000001 1 C 6.0000 0 12.011 -3.558106 19.412394 -0.000002 2 C 6.0000 0 12.011 -5.870891 18.736803 -0.000002 3 C 6.0000 0 12.011 1.237092 19.761693 -0.000001 4 C 6.0000 0 12.011 -8.072052 17.752624 -0.000001 5 C 6.0000 0 12.011 3.624529 19.424774 -0.000001 6 C 6.0000 0 12.011 -10.123309 16.488143 -0.000001 7 C 6.0000 0 12.011 5.940651 18.761216 -0.000001 8 C 6.0000 0 12.011 -11.997380 14.971497 -0.000001 9 C 6.0000 0 12.011 8.147624 17.790665 -0.000000 10 C 6.0000 0 12.011 10.206806 16.539511 0.000000 11 C 6.0000 0 12.011 -13.667002 13.233522 -0.000001 12 C 6.0000 0 12.011 12.090043 15.034520 0.000001 13 C 6.0000 0 12.011 -15.113942 11.305638 -0.000000 14 C 6.0000 0 12.011 13.771535 13.308416 0.000001 15 C 6.0000 0 12.011 -16.320692 9.218910 0.000000 16 C 6.0000 0 12.011 -15.349315 -11.513308 0.000001 17 C 6.0000 0 12.011 -13.905229 -13.443234 0.000001 18 C 6.0000 0 12.011 -12.224071 -15.170006 0.000000 19 C 6.0000 0 12.011 -16.536486 -9.415443 0.000001 20 C 6.0000 0 12.011 -10.326120 -16.656502 0.000000 21 C 6.0000 0 12.011 -17.457796 -7.188352 0.000002 22 C 6.0000 0 12.011 -8.247365 -17.875215 -0.000000 23 C 6.0000 0 12.011 -18.101826 -4.865120 0.000002 24 C 6.0000 0 12.011 -6.015227 -18.787040 -0.000001 25 C 6.0000 0 12.011 -18.477147 -2.484480 0.000002 26 C 6.0000 0 12.011 -18.409525 2.328088 0.000001 27 C 6.0000 0 12.011 -3.681943 -19.387394 -0.000001 28 C 6.0000 0 12.011 -17.972777 4.698310 0.000001 29 C 6.0000 0 12.011 -1.286391 -19.662281 -0.000001 30 C 6.0000 0 12.011 -17.278176 7.007045 0.000000 31 C 6.0000 0 12.011 1.122401 -19.613890 -0.000001 32 C 6.0000 0 12.011 16.437290 -9.226847 0.000000 33 C 6.0000 0 12.011 17.432918 -7.032399 0.000000 34 C 6.0000 0 12.011 18.158123 -4.733609 0.000001 35 C 6.0000 0 12.011 15.184784 -11.286060 -0.000000 36 C 6.0000 0 12.011 18.600156 -2.364830 0.000001 37 C 6.0000 0 12.011 13.700731 -13.185641 -0.000001 38 C 6.0000 0 12.011 18.600009 2.446335 0.000001 39 C 6.0000 0 12.011 11.997026 -14.889802 -0.000001 40 C 6.0000 0 12.011 18.160274 4.815437 0.000002 41 C 6.0000 0 12.011 10.097018 -16.373830 -0.000001 42 C 6.0000 0 12.011 8.028438 -17.609292 -0.000001 43 C 6.0000 0 12.011 17.442178 7.116516 0.000001 44 C 6.0000 0 12.011 5.818934 -18.574451 -0.000002 45 C 6.0000 0 12.011 16.460387 9.317029 0.000001 46 C 6.0000 0 12.011 3.505589 -19.247253 -0.000002 47 C 6.0000 0 12.011 15.230636 11.389898 0.000001 48 C 6.0000 0 12.011 -18.577025 -0.076355 0.000001 49 C 6.0000 0 12.011 18.746968 0.040714 0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.276042248618 0.00000000 0.00000000 C 2 1 0 1.275020304918 172.07504506 0.00000000 C 1 2 3 1.275022693197 171.61169191 0.00000000 C 3 2 1 1.275933809907 172.19340271 0.00000000 C 4 1 2 1.275895093128 171.99693517 0.00000000 C 5 3 2 1.275148588457 172.43888033 0.00000000 C 6 4 1 1.274947323302 172.04588304 0.00000000 C 7 5 3 1.275784563306 172.66888422 0.00000000 C 8 6 4 1.275821835968 172.24850026 0.00000000 C 10 8 6 1.275044152121 172.45548670 0.00000000 C 9 7 5 1.275327313247 172.83338770 0.00000000 C 11 10 8 1.275699327097 172.65263239 0.00000000 C 12 9 7 1.275566249909 173.03857945 0.00000000 C 13 11 10 1.275179879139 172.88005672 0.00000000 C 14 12 9 1.275600510862 173.15126514 0.00000000 C 16 14 12 10.983052636984 147.27674791 0.00000000 C 17 16 14 1.275525760665 145.87652370 0.00000000 C 18 17 16 1.275309672157 172.57286560 0.00000000 C 17 16 14 1.275570785602 26.82275487 179.99999271 C 19 18 17 1.275733143291 172.30159309 0.00000000 C 20 17 16 1.275388055880 172.96874426 0.00000000 C 21 19 18 1.275139370098 172.31339407 0.00000000 C 22 20 17 1.275765305564 173.02001860 0.00000000 C 23 21 19 1.275949922121 171.83813127 0.00000000 C 24 22 20 1.275340186848 173.46518689 0.00000000 C 26 24 22 2.546952493244 170.23573518 0.00000000 C 25 23 21 1.274936899375 172.20925407 0.00000000 C 27 26 24 1.275383170062 170.36452987 0.00000000 C 28 25 23 1.275989990303 172.11678918 0.00000000 C 16 14 12 1.275429152151 173.36637227 0.00000000 C 30 28 25 1.274935506750 172.30311720 0.00000000 C 32 30 28 9.792445080410 147.00451551 0.00000000 C 33 32 30 1.275182681690 148.55029878 0.00000000 C 34 33 32 1.275565325947 173.10512543 0.00000000 C 33 32 30 1.275430033622 24.54376113 179.99999502 C 35 34 33 1.275142212697 173.06119451 0.00000000 C 36 33 32 1.275615958831 173.31104906 0.00000000 C 37 35 34 2.545958743947 169.42800100 0.00000000 C 38 36 33 1.275171329147 173.00650807 0.00000000 C 39 37 35 1.275087504454 169.48659507 0.00000000 C 40 38 36 1.275785938021 172.98442294 0.00000000 C 42 40 38 1.275019413669 172.85569916 0.00000000 C 41 39 37 1.275594629989 173.18360597 0.00000000 C 43 42 40 1.275903134198 172.74895439 0.00000000 C 44 41 39 1.275105036602 173.28680693 0.00000000 C 45 43 42 1.274891734703 172.61952158 0.00000000 C 46 44 41 1.275424310620 173.36575691 0.00000000 C 26 24 22 1.275420366795 173.41575784 0.00000000 C 37 35 34 1.275327238743 172.92222381 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.411370385201 0.00000000 0.00000000 C 2 1 0 2.409439191483 172.07504506 0.00000000 C 1 2 3 2.409443704677 171.61169191 0.00000000 C 3 2 1 2.411165465735 172.19340271 0.00000000 C 4 1 2 2.411092301625 171.99693517 0.00000000 C 5 3 2 2.409681612240 172.43888033 0.00000000 C 6 4 1 2.409301276216 172.04588304 0.00000000 C 7 5 3 2.410883430533 172.66888422 0.00000000 C 8 6 4 2.410953865656 172.24850026 0.00000000 C 10 8 6 2.409484256167 172.45548670 0.00000000 C 9 7 5 2.410019353147 172.83338770 0.00000000 C 11 10 8 2.410722357441 172.65263239 0.00000000 C 12 9 7 2.410470878000 173.03857945 0.00000000 C 13 11 10 2.409740743060 172.88005672 0.00000000 C 14 12 9 2.410535621820 173.15126514 0.00000000 C 16 14 12 20.754961598341 147.27674791 0.00000000 C 17 16 14 2.410394364418 145.87652370 0.00000000 C 18 17 16 2.409986016317 172.57286560 0.00000000 C 17 16 14 2.410479449219 26.82275487 179.99999271 C 19 18 17 2.410786260787 172.30159309 0.00000000 C 20 17 16 2.410134140088 172.96874426 0.00000000 C 21 19 18 2.409664192066 172.31339407 0.00000000 C 22 20 17 2.410847038675 173.02001860 0.00000000 C 23 21 19 2.411195913406 171.83813127 0.00000000 C 24 22 20 2.410043680726 173.46518689 0.00000000 C 26 24 22 4.813042688340 170.23573518 0.00000000 C 25 23 21 2.409281577850 172.20925407 0.00000000 C 27 26 24 2.410124907229 170.36452987 0.00000000 C 28 25 23 2.411271631298 172.11678918 0.00000000 C 16 14 12 2.410211800785 173.36637227 0.00000000 C 30 28 25 2.409278946169 172.30311720 0.00000000 C 32 30 28 18.505039383439 147.00451551 0.00000000 C 33 32 30 2.409746039112 148.55029878 0.00000000 C 34 33 32 2.410469131966 173.10512543 0.00000000 C 33 32 30 2.410213466523 24.54376113 179.99999502 C 35 34 33 2.409669563799 173.06119451 0.00000000 C 36 33 32 2.410564814251 173.31104906 0.00000000 C 37 35 34 4.811164774321 169.42800100 0.00000000 C 38 36 33 2.409724585915 173.00650807 0.00000000 C 39 37 35 2.409566180204 169.48659507 0.00000000 C 40 38 36 2.410886028367 172.98442294 0.00000000 C 42 40 38 2.409437507268 172.85569916 0.00000000 C 41 39 37 2.410524508580 173.18360597 0.00000000 C 43 42 40 2.411107497045 172.74895439 0.00000000 C 44 41 39 2.409599311161 173.28680693 0.00000000 C 45 43 42 2.409196228989 172.61952158 0.00000000 C 46 44 41 2.410202651616 173.36575691 0.00000000 C 26 24 22 2.410195198868 173.41575784 0.00000000 C 37 35 34 2.410019212354 172.92222381 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27296 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66614 la=0 lb=0: 7788 shell pairs la=1 lb=0: 10822 shell pairs la=1 lb=1: 3836 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.58 MB left = 7457.42 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.978087731416 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.240e-10 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.579e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.349 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303132 Total number of batches ... 4752 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.7 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5383463425273476 0.00e+00 1.83e-04 4.36e-04 4.44e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.032) - skipping pre-diagonalization Will do a full diagonalization *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -1903.5384617648246603 -1.15e-04 5.26e-04 1.10e-03 3.13e-03 2.5 *** Restarting incremental Fock matrix formation *** 3 -1903.5387375398290715 -2.76e-04 1.04e-04 3.53e-04 5.23e-05 1.1 4 -1903.5387361388288809 1.40e-06 4.20e-05 1.47e-04 1.48e-04 1.1 5 -1903.5387378788550450 -1.74e-06 3.21e-05 1.28e-04 1.80e-05 1.5 6 -1903.5387377981455757 8.07e-08 1.55e-05 8.76e-05 2.47e-05 1.2 7 -1903.5387379296494146 -1.32e-07 1.30e-05 4.18e-05 6.37e-06 1.2 8 -1903.5387379096323457 2.00e-08 6.90e-06 2.50e-05 1.45e-05 1.3 9 -1903.5387379366543428 -2.70e-08 5.57e-06 2.21e-05 3.29e-06 1.4 10 -1903.5387379318958665 4.76e-09 3.33e-06 1.41e-05 6.98e-06 1.3 11 -1903.5387379380376842 -6.14e-09 1.78e-06 8.08e-06 1.31e-06 1.4 12 -1903.5387379374365082 6.01e-10 1.08e-06 5.45e-06 2.54e-06 1.7 13 -1903.5387379382086692 -7.72e-10 5.62e-07 2.23e-06 2.61e-07 1.5 14 -1903.5387379381531900 5.55e-11 3.33e-07 1.47e-06 6.35e-07 1.5 15 -1903.5387379382204927 -6.73e-11 2.27e-07 7.97e-07 2.03e-07 2.1 16 -1903.5387379382168547 3.64e-12 1.14e-07 4.67e-07 2.85e-07 1.7 17 -1903.5387379382295876 -1.27e-11 1.26e-07 3.81e-07 6.18e-08 1.7 18 -1903.5387379382250401 4.55e-12 5.96e-08 2.18e-07 1.03e-07 1.9 19 -1903.5387379382259496 -9.09e-13 9.91e-08 2.70e-07 4.20e-08 2.2 20 -1903.5387379382304971 -4.55e-12 4.58e-08 1.54e-07 5.62e-08 1.9 21 -1903.5387379382332256 -2.73e-12 5.59e-08 1.07e-07 2.15e-08 1.8 22 -1903.5387379382150357 1.82e-11 3.04e-08 5.67e-08 2.22e-08 1.9 *** Restarting incremental Fock matrix formation *** 23 -1903.5387379382232211 -8.19e-12 2.51e-08 5.76e-08 6.73e-09 2.0 24 -1903.5387379382177642 5.46e-12 1.38e-08 2.78e-08 6.01e-09 2.0 25 -1903.5387379382186737 -9.09e-13 4.34e-09 7.42e-09 1.76e-09 2.0 26 -1903.5387379382241306 -5.46e-12 5.44e-10 7.75e-10 1.20e-09 2.3 27 -1903.5387379382259496 -1.82e-12 0.00e+00 0.00e+00 9.93e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 28 -1903.5387379382259496 0.00e+00 0.00e+00 0.00e+00 9.93e-10 1.2 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 28 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53873793822595 Eh -51797.92241 eV Components: Nuclear Repulsion : 3013.97808773141560 Eh 82014.51330 eV Electronic Energy : -4917.51682566964155 Eh -133812.43572 eV One Electron Energy: -8544.87717867042920 Eh -232517.92901 eV Two Electron Energy: 3627.36035300078811 Eh 98705.49330 eV Virial components: Potential Energy : -3799.23880494936748 Eh -103382.54375 eV Kinetic Energy : 1895.70006701114153 Eh 51584.62133 eV Virial Ratio : 2.00413497423115 DFT components: N(Alpha) : 149.999999474905 electrons N(Beta) : 149.999999474905 electrons N(Total) : 299.999998949811 electrons E(X) : -259.528488669176 Eh E(C) : -9.788266427027 Eh E(XC) : -269.316755096202 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 3.1337e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9257e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 57 sec Finished LeanSCF after 57.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019114779 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604690 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555248027741 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001964 0.000026899 -0.000000000 2 C : -0.000005648 0.000025977 -0.000000000 3 C : -0.000008990 0.000024418 -0.000000000 4 C : 0.000001846 0.000026751 -0.000000000 5 C : -0.000011849 0.000022366 -0.000000000 6 C : 0.000005513 0.000025869 -0.000000000 7 C : -0.000014217 0.000020062 -0.000000000 8 C : 0.000008812 0.000024325 -0.000000000 9 C : -0.000016175 0.000017628 -0.000000000 10 C : 0.000011660 0.000022346 -0.000000000 11 C : 0.000014052 0.000020069 0.000000000 12 C : -0.000017739 0.000015111 -0.000000000 13 C : 0.000015971 0.000017617 0.000000000 14 C : -0.000018979 0.000012574 -0.000000000 15 C : 0.000017491 0.000015131 0.000000000 16 C : -0.000019870 0.000010026 0.000000000 17 C : -0.000020316 -0.000013273 0.000000000 18 C : -0.000018927 -0.000016170 0.000000000 19 C : -0.000017043 -0.000018982 0.000000000 20 C : -0.000021191 -0.000010338 0.000000000 21 C : -0.000014569 -0.000021478 -0.000000000 22 C : -0.000021686 -0.000007490 0.000000000 23 C : -0.000011657 -0.000023608 -0.000000000 24 C : -0.000021742 -0.000004735 0.000000000 25 C : -0.000008269 -0.000024926 -0.000000000 26 C : -0.000021710 -0.000002155 0.000000000 27 C : -0.000021253 0.000002675 0.000000000 28 C : -0.000004740 -0.000025671 -0.000000000 29 C : -0.000020889 0.000005067 0.000000000 30 C : -0.000001199 -0.000025732 -0.000000000 31 C : -0.000020537 0.000007537 0.000000000 32 C : 0.000002194 -0.000025286 -0.000000000 33 C : 0.000020268 -0.000010734 0.000000000 34 C : 0.000021496 -0.000008272 0.000000000 35 C : 0.000022482 -0.000005649 0.000000000 36 C : 0.000018815 -0.000013048 -0.000000000 37 C : 0.000023129 -0.000002857 0.000000000 38 C : 0.000017308 -0.000015372 -0.000000000 39 C : 0.000022912 0.000002841 0.000000000 40 C : 0.000015518 -0.000017569 -0.000000000 41 C : 0.000022088 0.000005510 0.000000000 42 C : 0.000013449 -0.000019648 -0.000000000 43 C : 0.000011054 -0.000021522 -0.000000000 44 C : 0.000021023 0.000007973 0.000000000 45 C : 0.000008364 -0.000023125 -0.000000000 46 C : 0.000019861 0.000010309 0.000000000 47 C : 0.000005402 -0.000024390 -0.000000000 48 C : 0.000018677 0.000012644 0.000000000 49 C : -0.000021476 0.000000292 0.000000000 50 C : 0.000023251 0.000000012 0.000000000 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001701853 RMS gradient ... 0.0000138956 MAX gradient ... 0.0000268987 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000725676 0.000381968 -0.000000000 2 C : -0.000580655 -0.000220743 -0.000000000 3 C : 0.000532638 0.000168236 -0.000000000 4 C : -0.000602827 -0.000067933 -0.000000000 5 C : -0.000424811 -0.000244118 -0.000000000 6 C : 0.000594154 -0.000149531 -0.000000000 7 C : 0.000360449 0.000200486 -0.000000000 8 C : -0.000550866 0.000165161 -0.000000000 9 C : -0.000165963 -0.000161942 0.000000000 10 C : 0.000459821 -0.000286035 0.000000000 11 C : -0.000417942 0.000243712 -0.000000000 12 C : 0.000102565 0.000072274 -0.000000000 13 C : 0.000241362 -0.000265929 0.000000000 14 C : 0.000087922 0.000136726 0.000000000 15 C : -0.000111287 0.000236699 0.000000000 16 C : -0.000074230 -0.000259036 -0.000000000 17 C : 0.000106602 -0.000159144 0.000000000 18 C : 0.000088418 -0.000051737 -0.000000000 19 C : -0.000176688 0.000120443 0.000000000 20 C : -0.000087219 0.000288450 0.000000000 21 C : 0.000404650 -0.000098203 -0.000000000 22 C : 0.000093512 -0.000649423 0.000000000 23 C : -0.000597133 -0.000019308 -0.000000000 24 C : 0.000023874 0.000668449 0.000000000 25 C : 0.000617108 -0.000068082 -0.000000000 26 C : -0.000023388 -0.000092657 0.000000001 27 C : -0.000016937 0.000055126 -0.000000000 28 C : -0.000609875 0.000111043 -0.000000000 29 C : 0.000013280 -0.000640567 0.000000000 30 C : 0.000659669 0.000002880 -0.000000000 31 C : 0.000098577 0.000617023 0.000000000 32 C : -0.000653046 -0.000014349 -0.000000000 33 C : 0.000263129 0.000443513 0.000000000 34 C : -0.000282838 -0.000584722 -0.000000000 35 C : 0.000098259 0.000662198 0.000000000 36 C : -0.000182894 0.000158894 0.000000000 37 C : 0.000015094 -0.000295411 0.000000000 38 C : -0.000143579 -0.000259287 -0.000000000 39 C : 0.000017223 0.000309570 0.000000001 40 C : 0.000267277 0.000276985 0.000000000 41 C : 0.000106596 -0.000660828 0.000000000 42 C : -0.000446509 -0.000262802 -0.000000000 43 C : 0.000488640 0.000284522 -0.000000000 44 C : -0.000299433 0.000595438 0.000000000 45 C : -0.000590430 -0.000181015 -0.000000000 46 C : 0.000125469 -0.000468997 0.000000000 47 C : 0.000616304 0.000170481 -0.000000000 48 C : -0.000212296 -0.000135452 0.000000000 49 C : 0.000115505 -0.000067898 0.000000001 50 C : -0.000072929 -0.000005129 -0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000001 -0.0000925782 Norm of the Cartesian gradient ... 0.0034629892 RMS gradient ... 0.0002827519 MAX gradient ... 0.0007256763 ------- TIMINGS ------- Total SCF gradient time .... 1.249 sec Densities .... 0.030 sec ( 2.4%) One electron gradient .... 0.066 sec ( 5.3%) RI-J Coulomb gradient .... 0.353 sec ( 28.2%) XC gradient .... 0.670 sec ( 53.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555248028 Eh Current gradient norm .... 0.003462989 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.991126003 Lowest eigenvalues of augmented Hessian: -0.000035940 0.001335142 0.009712302 0.010589824 0.011419194 Length of the computed step .... 0.134115860 The final length of the internal step .... 0.134115860 Converting the step to Cartesian space: Initial RMS(Int)= 0.0106027897 Transforming coordinates: Iter 0: RMS(Cart)= 0.0173179065 RMS(Int)= 0.0105997588 done Storing new coordinates .... done The predicted energy change is .... -0.000018293 Previously predicted energy change .... -0.000014041 Actually observed energy change .... -0.000021084 Ratio of predicted to observed change .... 1.501621134 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000210844 0.0000050000 NO RMS gradient 0.0001715236 0.0001000000 NO MAX gradient 0.0005464705 0.0003000000 NO RMS step 0.0106027897 0.0020000000 NO MAX step 0.0976636220 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0517 Max(Angles) 0.28 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2760 0.000125 0.0000 1.2761 2. B(C 2,C 1) 1.2750 -0.000484 -0.0002 1.2748 3. B(C 3,C 0) 1.2750 -0.000475 -0.0004 1.2747 4. B(C 4,C 2) 1.2759 0.000077 -0.0000 1.2759 5. B(C 5,C 3) 1.2759 0.000132 0.0000 1.2759 6. B(C 6,C 4) 1.2751 -0.000412 -0.0000 1.2751 7. B(C 7,C 5) 1.2749 -0.000478 -0.0003 1.2746 8. B(C 8,C 6) 1.2758 0.000001 -0.0001 1.2757 9. B(C 9,C 7) 1.2758 0.000100 -0.0000 1.2758 10. B(C 10,C 9) 1.2750 -0.000440 -0.0002 1.2749 11. B(C 11,C 8) 1.2753 -0.000231 0.0001 1.2755 12. B(C 12,C 10) 1.2757 0.000042 -0.0001 1.2756 13. B(C 13,C 11) 1.2756 -0.000109 -0.0002 1.2754 14. B(C 14,C 12) 1.2752 -0.000319 0.0001 1.2752 15. B(C 15,C 13) 1.2756 0.000054 0.0003 1.2759 16. B(C 17,C 16) 1.2755 -0.000094 -0.0002 1.2753 17. B(C 18,C 17) 1.2753 -0.000193 0.0001 1.2754 18. B(C 19,C 16) 1.2756 0.000099 0.0003 1.2758 19. B(C 20,C 18) 1.2757 0.000019 -0.0001 1.2756 20. B(C 21,C 19) 1.2754 -0.000200 -0.0002 1.2752 21. B(C 22,C 20) 1.2751 -0.000378 -0.0001 1.2751 22. B(C 22,C 0) 20.2661 0.000156 -0.0517 20.2144 23. B(C 23,C 21) 1.2758 0.000448 0.0002 1.2760 24. B(C 24,C 22) 1.2759 0.000091 -0.0001 1.2759 25. B(C 25,C 23) 1.2753 -0.000204 -0.0001 1.2753 26. B(C 27,C 24) 1.2749 -0.000511 -0.0002 1.2747 27. B(C 28,C 26) 1.2754 -0.000219 -0.0000 1.2754 28. B(C 29,C 27) 1.2760 0.000111 0.0000 1.2760 29. B(C 30,C 28) 1.2758 0.000403 0.0002 1.2760 30. B(C 30,C 15) 1.2754 -0.000213 -0.0002 1.2753 31. B(C 31,C 29) 1.2749 -0.000546 -0.0003 1.2747 32. B(C 32,C 22) 13.8411 0.000108 -0.0176 13.8235 33. B(C 32,C 0) 17.9492 -0.000071 -0.0247 17.9246 34. B(C 33,C 32) 1.2752 -0.000266 -0.0002 1.2749 35. B(C 34,C 33) 1.2756 0.000391 -0.0001 1.2754 36. B(C 35,C 32) 1.2754 -0.000091 0.0004 1.2758 37. B(C 36,C 34) 1.2751 -0.000277 -0.0001 1.2751 38. B(C 37,C 35) 1.2756 -0.000058 -0.0002 1.2754 39. B(C 39,C 37) 1.2752 -0.000350 0.0001 1.2753 40. B(C 40,C 38) 1.2751 -0.000287 -0.0001 1.2750 41. B(C 41,C 39) 1.2758 0.000037 -0.0001 1.2757 42. B(C 42,C 41) 1.2750 -0.000480 -0.0001 1.2749 43. B(C 43,C 40) 1.2756 0.000382 -0.0001 1.2755 44. B(C 44,C 42) 1.2759 0.000087 -0.0000 1.2759 45. B(C 45,C 32) 9.8130 -0.000286 0.0054 9.8184 46. B(C 45,C 22) 19.4424 -0.000096 -0.0109 19.4315 47. B(C 45,C 0) 10.8453 0.000001 -0.0064 10.8389 48. B(C 45,C 43) 1.2751 -0.000291 -0.0002 1.2749 49. B(C 46,C 44) 1.2749 -0.000531 -0.0003 1.2746 50. B(C 46,C 31) 1.2760 0.000108 0.0000 1.2760 51. B(C 47,C 45) 1.2754 -0.000066 0.0003 1.2758 52. B(C 47,C 14) 1.2755 -0.000065 -0.0002 1.2753 53. B(C 48,C 45) 19.1958 -0.000157 0.0254 19.2212 54. B(C 48,C 32) 19.1511 -0.000105 0.0154 19.1665 55. B(C 48,C 22) 10.8900 -0.000061 0.0000 10.8901 56. B(C 48,C 0) 13.9659 0.000112 -0.0179 13.9480 57. B(C 48,C 26) 1.2755 -0.000176 0.0002 1.2757 58. B(C 48,C 25) 1.2754 -0.000123 0.0002 1.2757 59. B(C 49,C 38) 1.2754 0.000020 0.0002 1.2756 60. B(C 49,C 36) 1.2753 0.000015 0.0002 1.2755 61. A(C 1,C 0,C 3) 171.61 -0.000273 0.28 171.89 62. A(C 0,C 1,C 2) 172.08 -0.000079 0.13 172.21 63. A(C 1,C 2,C 4) 172.19 -0.000046 0.07 172.26 64. A(C 0,C 3,C 5) 172.00 -0.000013 0.12 172.12 65. A(C 2,C 4,C 6) 172.44 -0.000010 0.03 172.47 66. A(C 3,C 5,C 7) 172.05 0.000037 0.07 172.12 67. A(C 4,C 6,C 8) 172.67 0.000039 -0.04 172.63 68. A(C 5,C 7,C 9) 172.25 0.000092 0.02 172.27 69. A(C 6,C 8,C 11) 172.83 0.000042 -0.05 172.78 70. A(C 7,C 9,C 10) 172.46 0.000131 -0.02 172.43 71. A(C 9,C 10,C 12) 172.65 0.000124 -0.07 172.58 72. A(C 8,C 11,C 13) 173.04 0.000064 -0.10 172.94 73. A(C 10,C 12,C 14) 172.88 0.000083 -0.07 172.81 74. A(C 11,C 13,C 15) 173.15 0.000060 -0.09 173.06 75. A(C 12,C 14,C 47) 173.00 -0.000001 -0.11 172.89 76. A(C 13,C 15,C 30) 173.37 0.000069 -0.11 173.25 77. A(C 17,C 16,C 19) 172.70 0.000049 -0.00 172.70 78. A(C 16,C 17,C 18) 172.57 0.000027 0.01 172.58 79. A(C 17,C 18,C 20) 172.30 -0.000031 0.06 172.36 80. A(C 16,C 19,C 21) 172.97 0.000065 -0.03 172.93 81. A(C 18,C 20,C 22) 172.31 0.000008 0.04 172.35 82. A(C 19,C 21,C 23) 173.02 -0.000020 0.01 173.03 83. A(C 20,C 22,C 24) 171.84 -0.000249 0.24 172.08 84. A(C 21,C 23,C 25) 173.47 0.000155 -0.14 173.33 85. A(C 22,C 24,C 27) 172.21 -0.000019 0.06 172.27 86. A(C 23,C 25,C 48) 173.42 -0.000102 0.15 173.56 87. A(C 28,C 26,C 48) 173.54 -0.000098 0.10 173.64 88. A(C 24,C 27,C 29) 172.12 -0.000033 0.05 172.17 89. A(C 26,C 28,C 30) 173.70 0.000150 -0.19 173.50 90. A(C 27,C 29,C 31) 172.30 0.000024 0.01 172.31 91. A(C 15,C 30,C 28) 173.34 -0.000021 -0.06 173.28 92. A(C 29,C 31,C 46) 172.40 0.000070 -0.03 172.37 93. A(C 33,C 32,C 35) 173.09 -0.000287 0.19 173.28 94. A(C 32,C 33,C 34) 173.11 -0.000042 -0.02 173.08 95. A(C 33,C 34,C 36) 173.06 0.000052 -0.06 173.00 96. A(C 32,C 35,C 37) 173.31 0.000120 -0.12 173.19 97. A(C 34,C 36,C 49) 172.92 -0.000029 0.27 173.19 98. A(C 35,C 37,C 39) 173.01 -0.000033 -0.05 172.95 99. A(C 40,C 38,C 49) 172.98 -0.000046 0.23 173.21 100. A(C 37,C 39,C 41) 172.98 0.000029 -0.05 172.94 101. A(C 38,C 40,C 43) 173.18 0.000026 -0.13 173.06 102. A(C 39,C 41,C 42) 172.86 0.000064 -0.08 172.78 103. A(C 41,C 42,C 44) 172.75 0.000080 -0.07 172.68 104. A(C 40,C 43,C 45) 173.29 -0.000049 -0.13 173.15 105. A(C 42,C 44,C 46) 172.62 0.000085 -0.07 172.55 106. A(C 43,C 45,C 47) 173.37 -0.000305 0.06 173.43 107. A(C 31,C 46,C 44) 172.53 0.000084 -0.05 172.48 108. A(C 14,C 47,C 45) 173.42 0.000142 -0.23 173.20 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 173.64 -0.000235 -0.02 173.62 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 -0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 173.01 0.000053 0.03 173.04 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 -0.00 -0.00 114. D(C 4,C 2,C 1,C 0) -0.00 -0.000000 -0.00 -0.00 115. D(C 5,C 3,C 0,C 1) 0.00 0.000000 -0.00 -0.00 116. D(C 6,C 4,C 2,C 1) -0.00 -0.000000 0.00 0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 -0.00 -0.00 118. D(C 8,C 6,C 4,C 2) -0.00 -0.000000 0.00 0.00 119. D(C 9,C 7,C 5,C 3) 0.00 0.000000 -0.00 -0.00 120. D(C 11,C 8,C 6,C 4) -0.00 -0.000000 0.00 0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 -0.00 -0.00 122. D(C 12,C 10,C 9,C 7) 0.00 0.000000 -0.00 -0.00 123. D(C 13,C 11,C 8,C 6) -0.00 -0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 -0.00 -0.00 125. D(C 15,C 13,C 11,C 8) -0.00 -0.000000 0.00 0.00 126. D(C 47,C 14,C 12,C 10) 0.00 0.000000 -0.00 -0.00 127. D(C 30,C 15,C 13,C 11) -0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 0.000000 -0.00 -0.00 129. D(C 20,C 18,C 17,C 16) 0.00 0.000000 -0.00 -0.00 130. D(C 21,C 19,C 16,C 17) 0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) 0.00 0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) 0.00 0.000000 -0.00 -0.00 133. D(C 24,C 22,C 20,C 18) 0.00 0.000000 -0.00 -0.00 134. D(C 25,C 23,C 21,C 19) 0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) 0.00 0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) 0.00 -0.000000 0.00 0.00 137. D(C 28,C 26,C 25,C 23) -0.00 -0.000000 0.00 0.00 138. D(C 29,C 27,C 24,C 22) 0.00 0.000000 -0.00 -0.00 139. D(C 30,C 28,C 26,C 48) -0.00 -0.000000 0.00 0.00 140. D(C 31,C 29,C 27,C 24) 0.00 0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) -0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) -0.00 -0.000000 0.00 0.00 143. D(C 46,C 31,C 29,C 27) 0.00 0.000000 -0.00 -0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 0.00 0.00 145. D(C 36,C 34,C 33,C 32) -0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) -0.00 -0.000000 0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 -0.000000 0.00 0.00 148. D(C 39,C 37,C 35,C 32) -0.00 -0.000000 0.00 0.00 149. D(C 40,C 38,C 36,C 34) -0.00 -0.000000 0.00 0.00 150. D(C 41,C 39,C 37,C 35) -0.00 -0.000000 0.00 0.00 151. D(C 43,C 40,C 38,C 49) 0.00 -0.000000 0.00 0.00 152. D(C 42,C 41,C 39,C 37) -0.00 -0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) -0.00 -0.000000 0.00 0.00 154. D(C 45,C 43,C 40,C 38) 0.00 0.000000 -0.00 -0.00 155. D(C 46,C 44,C 42,C 41) -0.00 -0.000000 0.00 0.00 156. D(C 47,C 45,C 43,C 40) 0.00 0.000000 -0.00 -0.00 157. D(C 31,C 46,C 44,C 42) -0.00 -0.000000 -0.00 -0.00 158. D(C 44,C 46,C 31,C 29) 0.00 0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) 0.00 0.000000 -0.00 -0.00 160. D(C 45,C 47,C 14,C 12) 0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.319 %) Internal coordinates : 0.000 s ( 0.724 %) B/P matrices and projection : 0.005 s (49.649 %) Hessian update/contruction : 0.001 s ( 5.703 %) Making the step : 0.002 s (22.675 %) Converting the step to Cartesian: 0.000 s ( 3.267 %) Storing new data : 0.000 s ( 0.394 %) Checking convergence : 0.000 s ( 1.053 %) Final printing : 0.002 s (16.206 %) Total time : 0.009 s Time for energy+gradient : 119.034 s Time for complete geometry iter : 131.483 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.620008 10.428050 0.000003 C -1.882999 10.245893 0.000004 C -3.108442 9.894506 0.000004 C 0.654658 10.430150 0.000003 C -4.276367 9.380848 0.000004 C 1.918821 10.257285 0.000002 C -5.366262 8.718999 0.000004 C 3.146090 9.913039 0.000001 C -6.362690 7.922489 0.000003 C 4.316981 9.406412 -0.000000 C 5.410157 8.750436 -0.000002 C -7.251047 7.007261 0.000003 C 6.410048 7.958402 -0.000002 C -8.020155 5.989878 0.000002 C 7.302671 7.047658 -0.000003 C -8.660985 4.886621 0.000001 C -8.120782 -6.081884 -0.000004 C -7.353186 -7.100321 -0.000003 C -6.460387 -8.011170 -0.000002 C -8.752920 -4.973667 -0.000004 C -5.454353 -8.795406 -0.000001 C -9.243703 -3.796713 -0.000004 C -4.353364 -9.438550 -0.000000 C -9.588206 -2.568149 -0.000004 C -3.173467 -9.924061 0.000001 C -9.787505 -1.308542 -0.000004 C -9.759275 1.238693 -0.000002 C -1.940071 -10.246069 0.000002 C -9.533789 2.493958 -0.000001 C -0.673040 -10.397105 0.000003 C -9.167520 3.716277 0.000000 C 0.601457 -10.377278 0.000003 C 8.698281 -4.884061 0.000001 C 9.223485 -3.722343 0.000000 C 9.605098 -2.505352 -0.000001 C 8.040421 -5.977162 0.000002 C 9.835415 -1.251274 -0.000002 C 7.257918 -6.984322 0.000003 C 9.840616 1.295061 -0.000004 C 6.357877 -7.887767 0.000003 C 9.615886 2.550094 -0.000004 C 5.353262 -8.673967 0.000004 C 4.258430 -9.327186 0.000004 C 9.240911 3.769192 -0.000004 C 3.088352 -9.835931 0.000004 C 8.723509 4.934335 -0.000004 C 1.863375 -10.188229 0.000004 C 8.075750 6.033407 -0.000004 C -9.844384 -0.034145 -0.000003 C 9.915437 0.021709 -0.000003 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.171645 19.706158 0.000006 1 C 6.0000 0 12.011 -3.558353 19.361932 0.000007 2 C 6.0000 0 12.011 -5.874104 18.697906 0.000008 3 C 6.0000 0 12.011 1.237125 19.710126 0.000005 4 C 6.0000 0 12.011 -8.081163 17.727234 0.000008 5 C 6.0000 0 12.011 3.626046 19.383459 0.000003 6 C 6.0000 0 12.011 -10.140765 16.476521 0.000007 7 C 6.0000 0 12.011 5.945249 18.732929 0.000001 8 C 6.0000 0 12.011 -12.023741 14.971335 0.000007 9 C 6.0000 0 12.011 8.157913 17.775543 -0.000001 10 C 6.0000 0 12.011 10.223716 16.535927 -0.000003 11 C 6.0000 0 12.011 -13.702494 13.241805 0.000005 12 C 6.0000 0 12.011 12.113235 15.039200 -0.000005 13 C 6.0000 0 12.011 -15.155897 11.319230 0.000004 14 C 6.0000 0 12.011 13.800049 13.318143 -0.000006 15 C 6.0000 0 12.011 -16.366889 9.234376 0.000002 16 C 6.0000 0 12.011 -15.346055 -11.493096 -0.000007 17 C 6.0000 0 12.011 -13.895508 -13.417662 -0.000006 18 C 6.0000 0 12.011 -12.208362 -15.138917 -0.000004 19 C 6.0000 0 12.011 -16.540622 -9.398868 -0.000008 20 C 6.0000 0 12.011 -10.307234 -16.620909 -0.000002 21 C 6.0000 0 12.011 -17.468068 -7.174747 -0.000008 22 C 6.0000 0 12.011 -8.226666 -17.836274 -0.000000 23 C 6.0000 0 12.011 -18.119084 -4.853098 -0.000008 24 C 6.0000 0 12.011 -5.996984 -18.753757 0.000002 25 C 6.0000 0 12.011 -18.495703 -2.472787 -0.000007 26 C 6.0000 0 12.011 -18.442356 2.340791 -0.000004 27 C 6.0000 0 12.011 -3.666203 -19.362265 0.000003 28 C 6.0000 0 12.011 -18.016250 4.712897 -0.000002 29 C 6.0000 0 12.011 -1.271861 -19.647681 0.000005 30 C 6.0000 0 12.011 -17.324102 7.022747 0.000000 31 C 6.0000 0 12.011 1.136590 -19.610213 0.000006 32 C 6.0000 0 12.011 16.437369 -9.229538 0.000002 33 C 6.0000 0 12.011 17.429861 -7.034208 0.000000 34 C 6.0000 0 12.011 18.151004 -4.734429 -0.000002 35 C 6.0000 0 12.011 15.194194 -11.295199 0.000004 36 C 6.0000 0 12.011 18.586241 -2.364566 -0.000004 37 C 6.0000 0 12.011 13.715478 -13.198456 0.000005 38 C 6.0000 0 12.011 18.596068 2.447310 -0.000007 39 C 6.0000 0 12.011 12.014646 -14.905719 0.000006 40 C 6.0000 0 12.011 18.171391 4.818979 -0.000008 41 C 6.0000 0 12.011 10.116199 -16.391422 0.000007 42 C 6.0000 0 12.011 8.047266 -17.625828 0.000008 43 C 6.0000 0 12.011 17.462791 7.122741 -0.000008 44 C 6.0000 0 12.011 5.836139 -18.587216 0.000008 45 C 6.0000 0 12.011 16.485044 9.324542 -0.000008 46 C 6.0000 0 12.011 3.521269 -19.252962 0.000007 47 C 6.0000 0 12.011 15.260956 11.401487 -0.000007 48 C 6.0000 0 12.011 -18.603190 -0.064525 -0.000006 49 C 6.0000 0 12.011 18.737461 0.041023 -0.000005 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.276059910637 0.00000000 0.00000000 C 2 1 0 1.274826270114 172.20708692 0.00000000 C 1 2 3 1.274667661777 171.88743171 0.00000000 C 3 2 1 1.275889402834 172.25980911 0.00000000 C 4 1 2 1.275927084856 172.11912401 0.00000000 C 5 3 2 1.275113148110 172.47145905 0.00000000 C 6 4 1 1.274635093249 172.11781911 0.00000000 C 7 5 3 1.275655837880 172.63097611 0.00000000 C 8 6 4 1.275796630007 172.27126378 0.00000000 C 10 8 6 1.274887699874 172.43090899 0.00000000 C 9 7 5 1.275469071747 172.78408966 0.00000000 C 11 10 8 1.275577950998 172.58302112 0.00000000 C 12 9 7 1.275380234554 172.94161006 0.00000000 C 13 11 10 1.275237626259 172.80776117 0.00000000 C 14 12 9 1.275867696393 173.06220803 0.00000000 C 16 14 12 10.981800188948 147.03016797 0.00000000 C 17 16 14 1.275310440205 145.81421479 0.00000000 C 18 17 16 1.275436002633 172.57869997 0.00000000 C 17 16 14 1.275830778101 26.88128641 180.00005438 C 19 18 17 1.275589819457 172.36422088 0.00000000 C 20 17 16 1.275182153167 172.93502341 0.00000000 C 21 19 18 1.275073103924 172.35379795 0.00000000 C 22 20 17 1.275951107523 173.02821105 0.00000000 C 23 21 19 1.275883104420 172.07509174 0.00000000 C 24 22 20 1.275275612106 173.32688421 0.00000000 C 26 24 22 2.547391959739 170.37407881 0.00000000 C 25 23 21 1.274737233874 172.26541290 0.00000000 C 27 26 24 1.275356042259 170.45139266 0.00000000 C 28 25 23 1.276001882748 172.16595614 0.00000000 C 16 14 12 1.275257939190 173.25311281 0.00000000 C 30 28 25 1.274651233197 172.31088215 0.00000000 C 32 30 28 9.784374518317 146.73670819 0.00000000 C 33 32 30 1.274923456984 148.48193076 0.00000000 C 34 33 32 1.275419241758 173.08251829 0.00000000 C 33 32 30 1.275793482299 24.80465176 180.00001323 C 35 34 33 1.275051448336 172.99680300 0.00000000 C 36 33 32 1.275414646410 173.19572316 0.00000000 C 37 35 34 2.546340286489 169.71033965 0.00000000 C 38 36 33 1.275259475218 172.95317142 0.00000000 C 39 37 35 1.274995084527 169.73104792 0.00000000 C 40 38 36 1.275680803980 172.93821883 0.00000000 C 42 40 38 1.274893249352 172.77559904 0.00000000 C 41 39 37 1.275463082252 173.05487461 0.00000000 C 43 42 40 1.275893277100 172.67725661 0.00000000 C 44 41 39 1.274857902717 173.15262225 0.00000000 C 45 43 42 1.274630120963 172.54580681 0.00000000 C 15 13 11 1.275286799793 172.89095694 0.00000000 C 26 24 22 1.275666098033 173.56458883 0.00000000 C 37 35 34 1.275495804018 173.19031849 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.411403761579 0.00000000 0.00000000 C 2 1 0 2.409072518843 172.20708692 0.00000000 C 1 2 3 2.408772792525 171.88743171 0.00000000 C 3 2 1 2.411081548528 172.25980911 0.00000000 C 4 1 2 2.411152757230 172.11912401 0.00000000 C 5 3 2 2.409614639689 172.47145905 0.00000000 C 6 4 1 2.408711246925 172.11781911 0.00000000 C 7 5 3 2.410640174731 172.63097611 0.00000000 C 8 6 4 2.410906233292 172.27126378 0.00000000 C 10 8 6 2.409188604267 172.43090899 0.00000000 C 9 7 5 2.410287237889 172.78408966 0.00000000 C 11 10 8 2.410492989854 172.58302112 0.00000000 C 12 9 7 2.410119359923 172.94161006 0.00000000 C 13 11 10 2.409849869301 172.80776117 0.00000000 C 14 12 9 2.411040529299 173.06220803 0.00000000 C 16 14 12 20.752594814557 147.03016797 0.00000000 C 17 16 14 2.409987467717 145.81421479 0.00000000 C 18 17 16 2.410224746319 172.57869997 0.00000000 C 17 16 14 2.410970763839 26.88128641 180.00005438 C 19 18 17 2.410515417991 172.36422088 0.00000000 C 20 17 16 2.409745040350 172.93502341 0.00000000 C 21 19 18 2.409538967145 172.35379795 0.00000000 C 22 20 17 2.411198153491 173.02821105 0.00000000 C 23 21 19 2.411069646251 172.07509174 0.00000000 C 24 22 20 2.409921652150 173.32688421 0.00000000 C 26 24 22 4.813873159659 170.37407881 0.00000000 C 25 23 21 2.408904264734 172.26541290 0.00000000 C 27 26 24 2.410073643111 170.45139266 0.00000000 C 28 25 23 2.411294104762 172.16595614 0.00000000 C 16 14 12 2.409888255177 173.25311281 0.00000000 C 30 28 25 2.408741747008 172.31088215 0.00000000 C 32 30 28 18.489788231336 146.73670819 0.00000000 C 33 32 30 2.409256175412 148.48193076 0.00000000 C 34 33 32 2.410193072856 173.08251829 0.00000000 C 33 32 30 2.410900284987 24.80465176 180.00001323 C 35 34 33 2.409498044015 172.99680300 0.00000000 C 36 33 32 2.410184388908 173.19572316 0.00000000 C 37 35 34 4.811885785236 169.71033965 0.00000000 C 38 36 33 2.409891157850 172.95317142 0.00000000 C 39 37 35 2.409391531852 169.73104792 0.00000000 C 40 38 36 2.410687353822 172.93821883 0.00000000 C 42 40 38 2.409199091260 172.77559904 0.00000000 C 41 39 37 2.410275919383 173.05487461 0.00000000 C 43 42 40 2.411088869830 172.67725661 0.00000000 C 44 41 39 2.409132295801 173.15262225 0.00000000 C 45 43 42 2.408701850668 172.54580681 0.00000000 C 15 13 11 2.409942793813 172.89095694 0.00000000 C 26 24 22 2.410659563610 173.56458883 0.00000000 C 37 35 34 2.410337754560 173.19031849 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27314 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66618 la=0 lb=0: 7788 shell pairs la=1 lb=0: 10834 shell pairs la=1 lb=1: 3842 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.59 MB left = 7457.41 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.990463705911 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.173e-10 Time for diagonalization ... 0.183 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.580e-06 Time for construction of square roots ... 0.152 sec Total time needed ... 0.349 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303126 Total number of batches ... 4751 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.3 sec Maximum memory used throughout the entire GUESS-calculation: 73.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5375538618718565 0.00e+00 2.71e-04 6.87e-04 7.31e-03 0.700 1.5 Warning: op=0 Small HOMO/LUMO gap ( 0.032) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5379106503041839 -3.57e-04 2.37e-04 5.25e-04 5.16e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -1903.5381663685975582 -2.56e-04 1.71e-04 3.62e-04 3.61e-03 0.700 2.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -1903.5383454607936073 -1.79e-04 4.05e-04 8.37e-04 2.53e-03 1.9 *** Restarting incremental Fock matrix formation *** 5 -1903.5387637947378607 -4.18e-04 3.34e-05 1.15e-04 2.96e-05 1.1 6 -1903.5387633273321626 4.67e-07 2.16e-05 5.31e-05 8.59e-05 1.2 7 -1903.5387638512183912 -5.24e-07 4.32e-06 1.13e-05 3.05e-06 1.8 8 -1903.5387638509364479 2.82e-10 1.99e-06 5.50e-06 5.33e-06 1.2 9 -1903.5387638524907743 -1.55e-09 1.78e-06 6.30e-06 2.50e-06 1.2 10 -1903.5387638519950997 4.96e-10 1.01e-06 4.27e-06 2.95e-06 1.3 11 -1903.5387638528909520 -8.96e-10 7.16e-07 2.07e-06 1.14e-06 1.3 12 -1903.5387638527636227 1.27e-10 4.41e-07 1.20e-06 2.30e-06 1.4 13 -1903.5387638529546166 -1.91e-10 2.74e-07 1.03e-06 2.60e-07 1.4 14 -1903.5387638529455216 9.09e-12 1.55e-07 7.30e-07 3.47e-07 1.4 15 -1903.5387638529673495 -2.18e-11 1.55e-07 5.34e-07 1.23e-07 1.5 16 -1903.5387638529573451 1.00e-11 8.76e-08 3.62e-07 2.38e-07 1.6 17 -1903.5387638529655305 -8.19e-12 6.98e-08 1.59e-07 3.35e-08 1.9 18 -1903.5387638529673495 -1.82e-12 3.55e-08 9.04e-08 3.51e-08 1.6 19 -1903.5387638529655305 1.82e-12 5.26e-08 9.12e-08 1.35e-08 2.0 20 -1903.5387638529691685 -3.64e-12 2.47e-08 5.82e-08 2.10e-08 1.7 21 -1903.5387638529609831 8.19e-12 1.91e-08 4.72e-08 4.10e-09 1.8 22 -1903.5387638529646210 -3.64e-12 9.24e-09 1.63e-08 7.02e-09 2.5 23 -1903.5387638529709875 -6.37e-12 2.14e-09 4.59e-09 1.96e-09 1.8 24 -1903.5387638529600736 1.09e-11 3.58e-09 5.15e-09 2.33e-09 1.9 *** Restarting incremental Fock matrix formation *** 25 -1903.5387638529673495 -7.28e-12 2.51e-09 4.39e-09 2.05e-09 2.0 26 -1903.5387638529664400 9.09e-13 8.41e-10 1.25e-09 1.23e-09 2.0 27 -1903.5387638529600736 6.37e-12 8.34e-10 1.35e-09 1.09e-09 2.2 28 -1903.5387638529618926 -1.82e-12 7.22e-10 1.08e-09 2.42e-09 2.1 29 -1903.5387638529673495 -5.46e-12 0.00e+00 0.00e+00 9.97e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 30 -1903.5387638529673495 0.00e+00 0.00e+00 0.00e+00 9.97e-10 1.1 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 30 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53876385296735 Eh -51797.92312 eV Components: Nuclear Repulsion : 3013.99046370591077 Eh 82014.85007 eV Electronic Energy : -4917.52922755887812 Eh -133812.77319 eV One Electron Energy: -8544.90183958864691 Eh -232518.60007 eV Two Electron Energy: 3627.37261202976924 Eh 98705.82688 eV Virial components: Potential Energy : -3799.24597385255765 Eh -103382.73883 eV Kinetic Energy : 1895.70720999959053 Eh 51584.81571 eV Virial Ratio : 2.00413120434003 DFT components: N(Alpha) : 149.999999479306 electrons N(Beta) : 149.999999479306 electrons N(Total) : 299.999998958612 electrons E(X) : -259.529984042218 Eh E(C) : -9.788320564923 Eh E(XC) : -269.318304607141 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.5270e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9652e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 1 sec Finished LeanSCF after 61.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, -0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019115398 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604693 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555274557230 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001920 0.000026376 0.000000000 2 C : -0.000005476 0.000025567 0.000000000 3 C : -0.000008757 0.000024201 0.000000000 4 C : 0.000001745 0.000026327 0.000000000 5 C : -0.000011644 0.000022345 0.000000000 6 C : 0.000005322 0.000025625 0.000000000 7 C : -0.000014116 0.000020197 0.000000000 8 C : 0.000008624 0.000024282 0.000000000 9 C : -0.000016193 0.000017844 0.000000000 10 C : 0.000011551 0.000022467 -0.000000000 11 C : 0.000014060 0.000020299 -0.000000000 12 C : -0.000017880 0.000015357 0.000000000 13 C : 0.000016111 0.000017888 -0.000000000 14 C : -0.000019208 0.000012791 0.000000000 15 C : 0.000017741 0.000015397 -0.000000000 16 C : -0.000020164 0.000010177 0.000000000 17 C : -0.000020268 -0.000013342 -0.000000000 18 C : -0.000018806 -0.000016189 -0.000000000 19 C : -0.000016860 -0.000018891 -0.000000000 20 C : -0.000021213 -0.000010415 -0.000000000 21 C : -0.000014387 -0.000021268 -0.000000000 22 C : -0.000021722 -0.000007544 -0.000000000 23 C : -0.000011513 -0.000023277 -0.000000000 24 C : -0.000021790 -0.000004784 -0.000000000 25 C : -0.000008247 -0.000024645 0.000000000 26 C : -0.000021636 -0.000002200 -0.000000000 27 C : -0.000021295 0.000002620 -0.000000000 28 C : -0.000004818 -0.000025486 0.000000000 29 C : -0.000021132 0.000005062 -0.000000000 30 C : -0.000001324 -0.000025687 0.000000000 31 C : -0.000020818 0.000007597 0.000000000 32 C : 0.000002087 -0.000025374 0.000000000 33 C : 0.000020215 -0.000010610 0.000000000 34 C : 0.000021409 -0.000008151 0.000000000 35 C : 0.000022305 -0.000005566 -0.000000000 36 C : 0.000018911 -0.000013036 0.000000000 37 C : 0.000022773 -0.000002834 -0.000000000 38 C : 0.000017458 -0.000015427 0.000000000 39 C : 0.000022689 0.000002741 -0.000000000 40 C : 0.000015688 -0.000017692 0.000000000 41 C : 0.000022153 0.000005417 -0.000000000 42 C : 0.000013594 -0.000019839 0.000000000 43 C : 0.000011146 -0.000021746 0.000000000 44 C : 0.000021248 0.000007938 -0.000000000 45 C : 0.000008387 -0.000023351 0.000000000 46 C : 0.000020115 0.000010361 -0.000000000 47 C : 0.000005351 -0.000024570 0.000000000 48 C : 0.000019003 0.000012854 -0.000000000 49 C : -0.000021458 0.000000234 -0.000000000 50 C : 0.000022958 -0.000000038 -0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0001701359 RMS gradient ... 0.0000138915 MAX gradient ... 0.0000263757 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001127693 0.000246566 -0.000000000 2 C : -0.000786616 -0.000274742 0.000000001 3 C : 0.000684276 0.000233717 0.000000000 4 C : -0.000967667 -0.000053668 0.000000002 5 C : -0.000424635 -0.000268700 0.000000000 6 C : 0.000915885 -0.000229808 -0.000000001 7 C : 0.000315306 0.000177426 0.000000001 8 C : -0.000830507 0.000234496 0.000000001 9 C : 0.000026735 0.000000950 -0.000000000 10 C : 0.000569240 -0.000365480 -0.000000001 11 C : -0.000471548 0.000275768 0.000000001 12 C : -0.000103734 -0.000140879 0.000000001 13 C : 0.000067925 -0.000174132 -0.000000001 14 C : 0.000333131 0.000515107 0.000000000 15 C : 0.000063427 0.000041662 0.000000000 16 C : -0.000270400 -0.000624323 -0.000000000 17 C : 0.000348771 -0.000543383 -0.000000001 18 C : -0.000111369 0.000172734 0.000000000 19 C : 0.000013284 -0.000036764 -0.000000001 20 C : -0.000279420 0.000662703 -0.000000000 21 C : 0.000347195 -0.000115604 0.000000001 22 C : 0.000233360 -0.000948025 -0.000000001 23 C : -0.000549261 0.000146039 -0.000000001 24 C : -0.000168413 0.000797990 0.000000000 25 C : 0.000789486 -0.000148685 0.000000001 26 C : 0.000138237 -0.000439133 -0.000000002 27 C : 0.000119527 0.000352606 0.000000005 28 C : -0.000837156 0.000166515 -0.000000001 29 C : -0.000181410 -0.000765664 0.000000000 30 C : 0.000990679 0.000014109 0.000000002 31 C : 0.000237000 0.000915607 0.000000000 32 C : -0.000991925 -0.000023268 -0.000000000 33 C : 0.000385523 0.001156482 -0.000000001 34 C : -0.000215691 -0.000552279 0.000000000 35 C : 0.000170770 0.000391821 -0.000000001 36 C : -0.000424455 -0.000439614 -0.000000000 37 C : -0.000214420 -0.000594991 0.000000001 38 C : 0.000041786 -0.000072794 0.000000001 39 C : -0.000209221 0.000633274 -0.000000004 40 C : 0.000098652 0.000183837 -0.000000000 41 C : 0.000181763 -0.000433054 -0.000000001 42 C : -0.000502319 -0.000301934 0.000000001 43 C : 0.000602540 0.000366401 0.000000000 44 C : -0.000227785 0.000600795 -0.000000000 45 C : -0.000860754 -0.000264027 0.000000000 46 C : 0.000245234 -0.001139379 0.000000000 47 C : 0.000918844 0.000259473 0.000000001 48 C : -0.000432054 0.000465274 -0.000000001 49 C : 0.000050960 -0.000046113 -0.000000005 50 C : 0.000043532 -0.000014905 0.000000003 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000005 0.0000000005 -0.0000835481 Norm of the Cartesian gradient ... 0.0048669499 RMS gradient ... 0.0003973848 MAX gradient ... 0.0011564821 ------- TIMINGS ------- Total SCF gradient time .... 1.277 sec Densities .... 0.028 sec ( 2.2%) One electron gradient .... 0.086 sec ( 6.7%) RI-J Coulomb gradient .... 0.364 sec ( 28.5%) XC gradient .... 0.669 sec ( 52.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555274557 Eh Current gradient norm .... 0.004866950 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.987935713 Lowest eigenvalues of augmented Hessian: -0.000034713 0.000856151 0.007951561 0.010587440 0.011419194 Length of the computed step .... 0.156755688 The final length of the internal step .... 0.156755688 Converting the step to Cartesian space: Initial RMS(Int)= 0.0123926252 Transforming coordinates: Iter 0: RMS(Cart)= 0.0212721176 RMS(Int)= 0.0123892171 done Storing new coordinates .... done The predicted energy change is .... -0.000017783 Previously predicted energy change .... -0.000018293 Actually observed energy change .... -0.000026529 Ratio of predicted to observed change .... 1.450236433 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000265295 0.0000050000 NO RMS gradient 0.0002352161 0.0001000000 NO MAX gradient 0.0008530727 0.0003000000 NO RMS step 0.0123926252 0.0020000000 NO MAX step 0.1119360224 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0592 Max(Angles) 0.31 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2761 0.000160 -0.0002 1.2759 2. B(C 2,C 1) 1.2748 -0.000664 0.0002 1.2750 3. B(C 3,C 0) 1.2747 -0.000803 0.0001 1.2748 4. B(C 4,C 2) 1.2759 0.000062 -0.0002 1.2757 5. B(C 5,C 3) 1.2759 0.000171 -0.0001 1.2758 6. B(C 6,C 4) 1.2751 -0.000437 0.0002 1.2753 7. B(C 7,C 5) 1.2746 -0.000771 0.0002 1.2748 8. B(C 8,C 6) 1.2757 -0.000075 -0.0001 1.2755 9. B(C 9,C 7) 1.2758 0.000096 -0.0001 1.2757 10. B(C 10,C 9) 1.2749 -0.000578 0.0002 1.2751 11. B(C 11,C 8) 1.2755 -0.000054 0.0002 1.2757 12. B(C 12,C 10) 1.2756 -0.000034 -0.0001 1.2755 13. B(C 13,C 11) 1.2754 -0.000228 -0.0001 1.2753 14. B(C 14,C 12) 1.2752 -0.000208 0.0002 1.2755 15. B(C 15,C 13) 1.2759 0.000386 0.0001 1.2760 16. B(C 17,C 16) 1.2753 -0.000256 -0.0001 1.2752 17. B(C 18,C 17) 1.2754 -0.000054 0.0002 1.2756 18. B(C 19,C 16) 1.2758 0.000392 0.0001 1.2760 19. B(C 20,C 18) 1.2756 -0.000090 -0.0001 1.2755 20. B(C 21,C 19) 1.2752 -0.000328 0.0000 1.2752 21. B(C 22,C 20) 1.2751 -0.000446 0.0002 1.2753 22. B(C 22,C 0) 20.2143 0.000105 -0.0592 20.1551 23. B(C 23,C 21) 1.2760 0.000646 -0.0000 1.2759 24. B(C 24,C 22) 1.2759 0.000069 -0.0002 1.2757 25. B(C 25,C 23) 1.2753 -0.000169 0.0001 1.2753 26. B(C 27,C 24) 1.2747 -0.000724 0.0002 1.2749 27. B(C 28,C 26) 1.2754 -0.000141 0.0000 1.2754 28. B(C 29,C 27) 1.2760 0.000134 -0.0002 1.2758 29. B(C 30,C 28) 1.2760 0.000646 -0.0001 1.2760 30. B(C 30,C 15) 1.2753 -0.000296 -0.0000 1.2752 31. B(C 31,C 29) 1.2747 -0.000853 0.0002 1.2748 32. B(C 32,C 22) 13.8235 0.000068 -0.0192 13.8043 33. B(C 32,C 0) 17.9246 -0.000108 -0.0244 17.9002 34. B(C 33,C 32) 1.2749 -0.000523 0.0001 1.2750 35. B(C 34,C 33) 1.2754 0.000074 -0.0000 1.2754 36. B(C 35,C 32) 1.2758 0.000390 0.0002 1.2760 37. B(C 36,C 34) 1.2751 -0.000338 0.0002 1.2752 38. B(C 37,C 35) 1.2754 -0.000212 -0.0001 1.2753 39. B(C 39,C 37) 1.2753 -0.000237 0.0002 1.2755 40. B(C 40,C 38) 1.2750 -0.000362 0.0002 1.2752 41. B(C 41,C 39) 1.2757 -0.000036 -0.0001 1.2755 42. B(C 42,C 41) 1.2749 -0.000620 0.0002 1.2751 43. B(C 43,C 40) 1.2755 0.000092 -0.0000 1.2754 44. B(C 44,C 42) 1.2759 0.000087 -0.0001 1.2758 45. B(C 45,C 32) 9.8184 -0.000246 0.0101 9.8285 46. B(C 45,C 22) 19.4315 -0.000103 -0.0100 19.4215 47. B(C 45,C 0) 10.8389 -0.000053 -0.0050 10.8339 48. B(C 45,C 43) 1.2749 -0.000555 0.0001 1.2750 49. B(C 46,C 44) 1.2746 -0.000814 0.0002 1.2748 50. B(C 46,C 31) 1.2760 0.000141 -0.0001 1.2759 51. B(C 47,C 45) 1.2758 0.000402 0.0002 1.2760 52. B(C 47,C 14) 1.2753 -0.000222 -0.0000 1.2752 53. B(C 48,C 45) 19.2211 -0.000167 0.0339 19.2551 54. B(C 48,C 32) 19.1664 -0.000122 0.0233 19.1897 55. B(C 48,C 22) 10.8901 -0.000063 0.0030 10.8931 56. B(C 48,C 0) 13.9480 0.000084 -0.0204 13.9276 57. B(C 48,C 26) 1.2757 0.000219 0.0000 1.2757 58. B(C 48,C 25) 1.2757 0.000277 0.0000 1.2757 59. B(C 49,C 38) 1.2755 0.000301 0.0002 1.2757 60. B(C 49,C 36) 1.2755 0.000287 0.0002 1.2757 61. A(C 1,C 0,C 3) 171.89 -0.000253 0.31 172.20 62. A(C 0,C 1,C 2) 172.21 -0.000082 0.14 172.35 63. A(C 1,C 2,C 4) 172.26 -0.000079 0.08 172.34 64. A(C 0,C 3,C 5) 172.12 -0.000001 0.14 172.26 65. A(C 2,C 4,C 6) 172.47 -0.000009 0.04 172.51 66. A(C 3,C 5,C 7) 172.12 0.000069 0.10 172.21 67. A(C 4,C 6,C 8) 172.63 0.000018 -0.04 172.59 68. A(C 5,C 7,C 9) 172.27 0.000145 0.04 172.31 69. A(C 6,C 8,C 11) 172.78 0.000040 -0.05 172.73 70. A(C 7,C 9,C 10) 172.43 0.000194 -0.02 172.42 71. A(C 9,C 10,C 12) 172.58 0.000163 -0.07 172.51 72. A(C 8,C 11,C 13) 172.94 0.000040 -0.10 172.84 73. A(C 10,C 12,C 14) 172.81 0.000128 -0.09 172.72 74. A(C 11,C 13,C 15) 173.06 0.000050 -0.10 172.96 75. A(C 12,C 14,C 47) 172.89 -0.000074 -0.13 172.76 76. A(C 13,C 15,C 30) 173.25 0.000056 -0.13 173.12 77. A(C 17,C 16,C 19) 172.70 0.000012 0.02 172.72 78. A(C 16,C 17,C 18) 172.58 -0.000017 0.03 172.61 79. A(C 17,C 18,C 20) 172.36 -0.000066 0.09 172.45 80. A(C 16,C 19,C 21) 172.94 0.000038 -0.01 172.92 81. A(C 18,C 20,C 22) 172.35 -0.000047 0.04 172.40 82. A(C 19,C 21,C 23) 173.03 -0.000045 0.03 173.06 83. A(C 20,C 22,C 24) 172.08 -0.000181 0.24 172.32 84. A(C 21,C 23,C 25) 173.33 0.000043 -0.14 173.18 85. A(C 22,C 24,C 27) 172.27 -0.000017 0.05 172.31 86. A(C 23,C 25,C 48) 173.56 0.000051 0.12 173.68 87. A(C 28,C 26,C 48) 173.64 0.000016 0.06 173.70 88. A(C 24,C 27,C 29) 172.17 -0.000011 0.05 172.22 89. A(C 26,C 28,C 30) 173.50 0.000021 -0.22 173.28 90. A(C 27,C 29,C 31) 172.31 0.000073 0.01 172.32 91. A(C 15,C 30,C 28) 173.28 -0.000047 -0.07 173.21 92. A(C 29,C 31,C 46) 172.37 0.000116 -0.03 172.34 93. A(C 33,C 32,C 35) 173.29 -0.000217 0.16 173.44 94. A(C 32,C 33,C 34) 173.08 -0.000174 0.00 173.08 95. A(C 33,C 34,C 36) 173.00 -0.000078 -0.01 172.99 96. A(C 32,C 35,C 37) 173.20 -0.000040 -0.16 173.03 97. A(C 34,C 36,C 49) 173.19 0.000230 0.29 173.48 98. A(C 35,C 37,C 39) 172.95 -0.000134 -0.06 172.89 99. A(C 40,C 38,C 49) 173.21 0.000202 0.25 173.46 100. A(C 37,C 39,C 41) 172.94 0.000031 -0.07 172.87 101. A(C 38,C 40,C 43) 173.05 -0.000115 -0.09 172.96 102. A(C 39,C 41,C 42) 172.78 0.000063 -0.09 172.68 103. A(C 41,C 42,C 44) 172.68 0.000109 -0.08 172.60 104. A(C 40,C 43,C 45) 173.15 -0.000213 -0.14 173.02 105. A(C 42,C 44,C 46) 172.55 0.000115 -0.08 172.47 106. A(C 43,C 45,C 47) 173.43 -0.000251 -0.01 173.42 107. A(C 31,C 46,C 44) 172.48 0.000132 -0.06 172.42 108. A(C 14,C 47,C 45) 173.20 -0.000030 -0.29 172.91 109. L(C 25,C 48,C 26,C 23, 2) 180.00 0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 173.62 -0.000182 -0.02 173.60 111. L(C 36,C 49,C 38,C 34, 2) 180.00 -0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 173.04 0.000206 0.07 173.11 113. D(C 2,C 1,C 0,C 3) -0.00 -0.000000 0.00 0.00 114. D(C 4,C 2,C 1,C 0) -0.00 -0.000000 0.00 0.00 115. D(C 5,C 3,C 0,C 1) -0.00 -0.000000 0.00 0.00 116. D(C 6,C 4,C 2,C 1) 0.00 -0.000000 0.00 0.00 117. D(C 7,C 5,C 3,C 0) -0.00 -0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) 0.00 0.000000 -0.00 -0.00 119. D(C 9,C 7,C 5,C 3) -0.00 -0.000000 0.00 0.00 120. D(C 11,C 8,C 6,C 4) 0.00 0.000000 -0.00 0.00 121. D(C 10,C 9,C 7,C 5) -0.00 -0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 -0.000000 0.00 0.00 123. D(C 13,C 11,C 8,C 6) 0.00 0.000000 -0.00 -0.00 124. D(C 14,C 12,C 10,C 9) -0.00 -0.000000 0.00 0.00 125. D(C 15,C 13,C 11,C 8) 0.00 0.000000 -0.00 -0.00 126. D(C 47,C 14,C 12,C 10) -0.00 -0.000000 0.00 -0.00 127. D(C 30,C 15,C 13,C 11) 0.00 0.000000 -0.00 -0.00 128. D(C 18,C 17,C 16,C 19) -0.00 -0.000000 0.00 0.00 129. D(C 20,C 18,C 17,C 16) -0.00 -0.000000 0.00 0.00 130. D(C 21,C 19,C 16,C 17) -0.00 -0.000000 0.00 -0.00 131. D(C 22,C 20,C 18,C 17) -0.00 -0.000000 0.00 0.00 132. D(C 23,C 21,C 19,C 16) -0.00 -0.000000 0.00 -0.00 133. D(C 24,C 22,C 20,C 18) -0.00 -0.000000 0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 0.00 0.00 136. D(C 48,C 25,C 23,C 21) -0.00 0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 0.000000 -0.00 -0.00 138. D(C 29,C 27,C 24,C 22) -0.00 -0.000000 0.00 0.00 139. D(C 30,C 28,C 26,C 48) 0.00 0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 0.00 0.00 141. D(C 15,C 30,C 28,C 26) 0.00 0.000000 -0.00 -0.00 142. D(C 28,C 30,C 15,C 13) 0.00 0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) -0.00 -0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) 0.00 0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) 0.00 0.000000 -0.00 -0.00 146. D(C 37,C 35,C 32,C 33) 0.00 0.000000 -0.00 -0.00 147. D(C 49,C 36,C 34,C 33) 0.00 0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) 0.00 0.000000 -0.00 -0.00 149. D(C 40,C 38,C 36,C 34) 0.00 0.000000 -0.00 -0.00 150. D(C 41,C 39,C 37,C 35) 0.00 0.000000 -0.00 -0.00 151. D(C 43,C 40,C 38,C 49) 0.00 0.000000 -0.00 -0.00 152. D(C 42,C 41,C 39,C 37) 0.00 0.000000 -0.00 0.00 153. D(C 44,C 42,C 41,C 39) 0.00 0.000000 -0.00 0.00 154. D(C 45,C 43,C 40,C 38) -0.00 0.000000 -0.00 -0.00 155. D(C 46,C 44,C 42,C 41) 0.00 0.000000 0.00 0.00 156. D(C 47,C 45,C 43,C 40) -0.00 -0.000000 0.00 -0.00 157. D(C 31,C 46,C 44,C 42) -0.00 -0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 0.00 0.00 159. D(C 14,C 47,C 45,C 43) -0.00 -0.000000 0.00 -0.00 160. D(C 45,C 47,C 14,C 12) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.318 %) Internal coordinates : 0.000 s ( 0.689 %) B/P matrices and projection : 0.005 s (49.502 %) Hessian update/contruction : 0.001 s ( 5.667 %) Making the step : 0.002 s (22.850 %) Converting the step to Cartesian: 0.000 s ( 2.892 %) Storing new data : 0.000 s ( 0.371 %) Checking convergence : 0.000 s ( 1.049 %) Final printing : 0.002 s (16.631 %) Total time : 0.009 s Time for energy+gradient : 123.282 s Time for complete geometry iter : 136.437 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.620747 10.393599 -0.000001 C -1.884134 10.215432 -0.000002 C -3.111693 9.870842 -0.000003 C 0.654058 10.398527 0.000000 C -4.283021 9.365395 -0.000003 C 1.918905 10.231525 0.000001 C -5.378115 8.711755 -0.000004 C 3.148485 9.894978 0.000002 C -6.379965 7.922303 -0.000004 C 4.322827 9.396658 0.000003 C 5.420622 8.748007 0.000003 C -7.274010 7.012342 -0.000004 C 6.424868 7.961655 0.000004 C -8.047433 5.998337 -0.000004 C 7.321376 7.054404 0.000004 C -8.691145 4.896622 -0.000003 C -8.116709 -6.066837 0.000004 C -7.345337 -7.082339 0.000004 C -6.449491 -7.990493 0.000004 C -8.753512 -4.961139 0.000004 C -5.442247 -8.772986 0.000003 C -9.248913 -3.786114 0.000003 C -4.340470 -9.415218 0.000002 C -9.598960 -2.559165 0.000002 C -3.162334 -9.904527 0.000002 C -9.800850 -1.299908 0.000002 C -9.782703 1.247479 -0.000001 C -1.930066 -10.231654 0.000001 C -9.563174 2.503848 -0.000002 C -0.663968 -10.389085 -0.000000 C -9.198008 3.726432 -0.000002 C 0.610811 -10.375902 -0.000001 C 8.700442 -4.888120 -0.000003 C 9.222137 -3.724693 -0.000003 C 9.600007 -2.506577 -0.000002 C 8.048780 -5.985160 -0.000003 C 9.826255 -1.251562 -0.000001 C 7.269247 -6.994503 -0.000004 C 9.837658 1.295237 0.000001 C 6.370650 -7.899720 -0.000004 C 9.622123 2.552095 0.000002 C 5.366647 -8.686484 -0.000003 C 4.271011 -9.338799 -0.000003 C 9.254176 3.773290 0.000003 C 3.099887 -9.844787 -0.000002 C 8.740644 4.940304 0.000004 C 1.873452 -10.192696 -0.000002 C 8.096331 6.041632 0.000004 C -9.862981 -0.025705 0.000001 C 9.908588 0.021472 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.173041 19.641056 -0.000002 1 C 6.0000 0 12.011 -3.560497 19.304369 -0.000003 2 C 6.0000 0 12.011 -5.880248 18.653187 -0.000005 3 C 6.0000 0 12.011 1.235990 19.650368 0.000000 4 C 6.0000 0 12.011 -8.093736 17.698031 -0.000006 5 C 6.0000 0 12.011 3.626206 19.334781 0.000002 6 C 6.0000 0 12.011 -10.163164 16.462831 -0.000007 7 C 6.0000 0 12.011 5.949774 18.698799 0.000004 8 C 6.0000 0 12.011 -12.056387 14.970983 -0.000007 9 C 6.0000 0 12.011 8.168960 17.757111 0.000005 10 C 6.0000 0 12.011 10.243491 16.531337 0.000006 11 C 6.0000 0 12.011 -13.745887 13.251406 -0.000007 12 C 6.0000 0 12.011 12.141240 15.045348 0.000007 13 C 6.0000 0 12.011 -15.207445 11.335214 -0.000007 14 C 6.0000 0 12.011 13.835395 13.330892 0.000007 15 C 6.0000 0 12.011 -16.423885 9.253274 -0.000006 16 C 6.0000 0 12.011 -15.338358 -11.464661 0.000007 17 C 6.0000 0 12.011 -13.880674 -13.383681 0.000007 18 C 6.0000 0 12.011 -12.187772 -15.099843 0.000007 19 C 6.0000 0 12.011 -16.541740 -9.375194 0.000007 20 C 6.0000 0 12.011 -10.284356 -16.578540 0.000006 21 C 6.0000 0 12.011 -17.477913 -7.154719 0.000006 22 C 6.0000 0 12.011 -8.202299 -17.792183 0.000005 23 C 6.0000 0 12.011 -18.139405 -4.836121 0.000005 24 C 6.0000 0 12.011 -5.975945 -18.716843 0.000003 25 C 6.0000 0 12.011 -18.520922 -2.456470 0.000003 26 C 6.0000 0 12.011 -18.486630 2.357394 -0.000001 27 C 6.0000 0 12.011 -3.647296 -19.335024 0.000002 28 C 6.0000 0 12.011 -18.071779 4.731588 -0.000003 29 C 6.0000 0 12.011 -1.254718 -19.632525 -0.000000 30 C 6.0000 0 12.011 -17.381717 7.041936 -0.000005 31 C 6.0000 0 12.011 1.154265 -19.607613 -0.000002 32 C 6.0000 0 12.011 16.441452 -9.237209 -0.000006 33 C 6.0000 0 12.011 17.427312 -7.038649 -0.000005 34 C 6.0000 0 12.011 18.141385 -4.736743 -0.000003 35 C 6.0000 0 12.011 15.209990 -11.310313 -0.000007 36 C 6.0000 0 12.011 18.568931 -2.365110 -0.000002 37 C 6.0000 0 12.011 13.736886 -13.217695 -0.000007 38 C 6.0000 0 12.011 18.590479 2.447643 0.000003 39 C 6.0000 0 12.011 12.038784 -14.928308 -0.000007 40 C 6.0000 0 12.011 18.183178 4.822760 0.000004 41 C 6.0000 0 12.011 10.141493 -16.415076 -0.000006 42 C 6.0000 0 12.011 8.071041 -17.647773 -0.000006 43 C 6.0000 0 12.011 17.487858 7.130485 0.000006 44 C 6.0000 0 12.011 5.857937 -18.603951 -0.000005 45 C 6.0000 0 12.011 16.517422 9.335822 0.000007 46 C 6.0000 0 12.011 3.540310 -19.261404 -0.000003 47 C 6.0000 0 12.011 15.299848 11.417030 0.000007 48 C 6.0000 0 12.011 -18.638332 -0.048576 0.000001 49 C 6.0000 0 12.011 18.724518 0.040577 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275887898517 0.00000000 0.00000000 C 2 1 0 1.275007879932 172.34703810 0.00000000 C 1 2 3 1.274813975900 172.19439081 0.00000000 C 3 2 1 1.275729014807 172.33908418 0.00000000 C 4 1 2 1.275824846753 172.25707161 0.00000000 C 5 3 2 1.275333576512 172.50883619 0.00000000 C 6 4 1 1.274805588215 172.21397083 0.00000000 C 7 5 3 1.275515502241 172.59426178 0.00000000 C 8 6 4 1.275697333703 172.31403613 0.00000000 C 10 8 6 1.275108385262 172.41595255 0.00000000 C 9 7 5 1.275673998181 172.73239084 0.00000000 C 11 10 8 1.275483632039 172.51557162 0.00000000 C 12 9 7 1.275299834091 172.83974037 0.00000000 C 13 11 10 1.275472684464 172.72065868 0.00000000 C 14 12 9 1.275986736247 172.96271475 0.00000000 C 16 14 12 10.978497845208 146.70373652 0.00000000 C 17 16 14 1.275248634067 145.77906022 0.00000000 C 18 17 16 1.275649978113 172.61115701 0.00000000 C 17 16 14 1.275964676719 26.93953235 179.99993137 C 19 18 17 1.275474921578 172.45145624 0.00000000 C 20 17 16 1.275188658794 172.92191522 0.00000000 C 21 19 18 1.275293826699 172.39578223 0.00000000 C 22 20 17 1.275906148595 173.06260908 0.00000000 C 23 21 19 1.275706428264 172.31616806 0.00000000 C 24 22 20 1.275338492942 173.18505627 0.00000000 C 26 24 22 2.547452019859 170.48344453 0.00000000 C 25 23 21 1.274949703302 172.31292711 0.00000000 C 27 26 24 1.275404485702 170.49672589 0.00000000 C 28 25 23 1.275847866843 172.22071476 0.00000000 C 16 14 12 1.275246937061 173.12268808 0.00000000 C 30 28 25 1.274847184882 172.31954215 0.00000000 C 32 30 28 9.775370820682 146.44061008 0.00000000 C 33 32 30 1.275040923575 148.30391263 0.00000000 C 34 33 32 1.275379733925 173.08234450 0.00000000 C 33 32 30 1.275993051136 25.13702544 180.00001675 C 35 34 33 1.275244493462 172.98485156 0.00000000 C 36 33 32 1.275321735080 173.03157073 0.00000000 C 37 35 34 2.546824889519 170.03730438 0.00000000 C 38 36 33 1.275497866634 172.88980585 0.00000000 C 39 37 35 1.275204362952 170.01263692 0.00000000 C 40 38 36 1.275546725692 172.87291907 0.00000000 C 42 40 38 1.275120923390 172.68533532 0.00000000 C 41 39 37 1.275422849719 172.96323383 0.00000000 C 43 42 40 1.275756459353 172.59836783 0.00000000 C 44 41 39 1.275005067130 173.01619780 0.00000000 C 45 43 42 1.274827310224 172.47041859 0.00000000 C 15 13 11 1.275250353365 172.76382945 0.00000000 C 27 26 24 1.275712977855 3.19972287 180.00000000 C 37 35 34 1.275694554644 173.48121466 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.411078705781 0.00000000 0.00000000 C 2 1 0 2.409415711663 172.34703810 0.00000000 C 1 2 3 2.409049286146 172.19439081 0.00000000 C 3 2 1 2.410778459082 172.33908418 0.00000000 C 4 1 2 2.410959555216 172.25707161 0.00000000 C 5 3 2 2.410031189001 172.50883619 0.00000000 C 6 4 1 2.409033435719 172.21397083 0.00000000 C 7 5 3 2.410374978806 172.59426178 0.00000000 C 8 6 4 2.410718590472 172.31403613 0.00000000 C 10 8 6 2.409605639211 172.41595255 0.00000000 C 9 7 5 2.410674492726 172.73239084 0.00000000 C 11 10 8 2.410314752853 172.51557162 0.00000000 C 12 9 7 2.409967425068 172.83974037 0.00000000 C 13 11 10 2.410294064934 172.72065868 0.00000000 C 14 12 9 2.411265482023 172.96271475 0.00000000 C 16 14 12 20.746354289287 146.70373652 0.00000000 C 17 16 14 2.409870671044 145.77906022 0.00000000 C 18 17 16 2.410629101376 172.61115701 0.00000000 C 17 16 14 2.411223795556 26.93953235 179.99993137 C 19 18 17 2.410298292467 172.45145624 0.00000000 C 20 17 16 2.409757334202 172.92191522 0.00000000 C 21 19 18 2.409956072742 172.39578223 0.00000000 C 22 20 17 2.411113193431 173.06260908 0.00000000 C 23 21 19 2.410735776702 172.31616806 0.00000000 C 24 22 20 2.410040479708 173.18505627 0.00000000 C 26 24 22 4.813986656839 170.48344453 0.00000000 C 25 23 21 2.409305773765 172.31292711 0.00000000 C 27 26 24 2.410165187952 170.49672589 0.00000000 C 28 25 23 2.411003056882 172.22071476 0.00000000 C 16 14 12 2.409867464166 173.12268808 0.00000000 C 30 28 25 2.409112042027 172.31954215 0.00000000 C 32 30 28 18.472773708614 146.44061008 0.00000000 C 33 32 30 2.409478155098 148.30391263 0.00000000 C 34 33 32 2.410118413871 173.08234450 0.00000000 C 33 32 30 2.411277415434 25.13702544 180.00001675 C 35 34 33 2.409862846434 172.98485156 0.00000000 C 36 33 32 2.410008811938 173.03157073 0.00000000 C 37 35 34 4.812801552245 170.03730438 0.00000000 C 38 36 33 2.410341652338 172.88980585 0.00000000 C 39 37 35 2.409787010761 170.01263692 0.00000000 C 40 38 36 2.410433982577 172.87291907 0.00000000 C 42 40 38 2.409629332839 172.68533532 0.00000000 C 41 39 37 2.410199890913 172.96323383 0.00000000 C 43 42 40 2.410830321758 172.59836783 0.00000000 C 44 41 39 2.409410396237 173.01619780 0.00000000 C 45 43 42 2.409074484367 172.47041859 0.00000000 C 15 13 11 2.409873920046 172.76382945 0.00000000 C 27 26 24 2.410748153635 3.19972287 180.00000000 C 37 35 34 2.410713338813 173.48121466 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27307 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66616 la=0 lb=0: 7790 shell pairs la=1 lb=0: 10820 shell pairs la=1 lb=1: 3847 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.58 MB left = 7457.42 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.788556416940 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.543e-10 Time for diagonalization ... 0.184 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.579e-06 Time for construction of square roots ... 0.155 sec Total time needed ... 0.354 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303112 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.7 sec Maximum memory used throughout the entire GUESS-calculation: 73.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5370342998776323 0.00e+00 3.05e-04 7.62e-04 8.40e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.033) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5375518225609994 -5.18e-04 2.68e-04 5.83e-04 5.93e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -1903.5379227173898471 -3.71e-04 1.94e-04 4.02e-04 4.15e-03 0.700 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -1903.5381824933610915 -2.60e-04 4.57e-04 9.46e-04 2.91e-03 1.9 *** Restarting incremental Fock matrix formation *** 5 -1903.5387892692015157 -6.07e-04 3.62e-05 1.24e-04 3.52e-05 1.1 6 -1903.5387887382530607 5.31e-07 2.36e-05 5.43e-05 8.37e-05 1.1 7 -1903.5387893491288196 -6.11e-07 5.22e-06 1.48e-05 4.42e-06 1.2 8 -1903.5387893509960122 -1.87e-09 4.82e-06 8.73e-06 6.77e-06 1.2 9 -1903.5387893525157779 -1.52e-09 2.81e-06 7.73e-06 3.48e-06 1.2 10 -1903.5387893528195491 -3.04e-10 2.04e-06 5.10e-06 2.24e-06 1.3 11 -1903.5387893534052637 -5.86e-10 1.21e-06 3.58e-06 2.33e-06 1.8 12 -1903.5387893532306407 1.75e-10 8.11e-07 3.01e-06 2.79e-06 1.4 13 -1903.5387893536071715 -3.77e-10 5.57e-07 1.63e-06 2.90e-07 1.4 14 -1903.5387893536035335 3.64e-12 2.14e-07 1.01e-06 4.33e-07 1.4 15 -1903.5387893536271804 -2.36e-11 3.13e-07 8.75e-07 2.48e-07 1.5 16 -1903.5387893536117190 1.55e-11 1.44e-07 8.04e-07 3.26e-07 1.5 17 -1903.5387893536226329 -1.09e-11 1.67e-07 4.59e-07 9.29e-08 1.6 18 -1903.5387893536380943 -1.55e-11 6.82e-08 2.07e-07 6.99e-08 1.8 19 -1903.5387893536271804 1.09e-11 1.07e-07 2.34e-07 5.69e-08 1.7 20 -1903.5387893536299089 -2.73e-12 5.90e-08 1.52e-07 5.23e-08 1.7 21 -1903.5387893536308184 -9.09e-13 5.27e-08 9.95e-08 1.22e-08 1.8 22 -1903.5387893536390038 -8.19e-12 3.03e-08 6.10e-08 1.27e-08 1.9 23 -1903.5387893536308184 8.19e-12 2.20e-08 4.27e-08 4.95e-09 1.9 24 -1903.5387893536353658 -4.55e-12 9.61e-09 2.50e-08 7.47e-09 1.9 *** Restarting incremental Fock matrix formation *** 25 -1903.5387893536299089 5.46e-12 5.99e-09 1.63e-08 2.43e-09 2.1 26 -1903.5387893536162665 1.36e-11 3.35e-09 9.06e-09 3.20e-09 2.0 27 -1903.5387893536217234 -5.46e-12 5.15e-09 1.32e-08 2.00e-09 2.1 28 -1903.5387893536362753 -1.46e-11 1.03e-09 2.00e-09 1.59e-09 2.5 29 -1903.5387893536244519 1.18e-11 3.83e-10 4.83e-10 1.11e-09 2.2 30 -1903.5387893536380943 -1.36e-11 2.62e-10 3.27e-10 1.09e-09 7.1 31 -1903.5387893536335469 4.55e-12 0.00e+00 0.00e+00 9.96e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 32 -1903.5387893536335469 0.00e+00 0.00e+00 0.00e+00 9.96e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 32 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53878935363355 Eh -51797.92381 eV Components: Nuclear Repulsion : 3013.78855641694008 Eh 82009.35590 eV Electronic Energy : -4917.32734577057272 Eh -133807.27971 eV One Electron Energy: -8544.49801411830049 Eh -232507.61142 eV Two Electron Energy: 3627.17066834772731 Eh 98700.33171 eV Virial components: Potential Energy : -3799.23607700134471 Eh -103382.46952 eV Kinetic Energy : 1895.69728764771139 Eh 51584.54570 eV Virial Ratio : 2.00413647355884 DFT components: N(Alpha) : 149.999999507310 electrons N(Beta) : 149.999999507310 electrons N(Total) : 299.999999014620 electrons E(X) : -259.527923442060 Eh E(C) : -9.788243674292 Eh E(XC) : -269.316167116352 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.9059e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9600e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 8 sec Finished LeanSCF after 68.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.6 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 57.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019114363 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604672 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555299044529 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001862 0.000025778 -0.000000000 2 C : -0.000005276 0.000025104 -0.000000000 3 C : -0.000008490 0.000023951 -0.000000000 4 C : 0.000001642 0.000025828 -0.000000000 5 C : -0.000011405 0.000022315 -0.000000000 6 C : 0.000005108 0.000025310 0.000000000 7 C : -0.000013986 0.000020341 -0.000000000 8 C : 0.000008395 0.000024190 0.000000000 9 C : -0.000016193 0.000018084 -0.000000000 10 C : 0.000011395 0.000022573 0.000000000 11 C : 0.000014035 0.000020554 0.000000000 12 C : -0.000018016 0.000015636 -0.000000000 13 C : 0.000016253 0.000018218 0.000000000 14 C : -0.000019451 0.000013047 -0.000000000 15 C : 0.000018047 0.000015734 0.000000000 16 C : -0.000020492 0.000010368 -0.000000000 17 C : -0.000020143 -0.000013382 0.000000000 18 C : -0.000018623 -0.000016159 0.000000000 19 C : -0.000016640 -0.000018748 0.000000000 20 C : -0.000021160 -0.000010489 0.000000000 21 C : -0.000014196 -0.000021022 0.000000000 22 C : -0.000021705 -0.000007621 0.000000000 23 C : -0.000011371 -0.000022922 0.000000000 24 C : -0.000021830 -0.000004870 0.000000000 25 C : -0.000008236 -0.000024352 0.000000000 26 C : -0.000021600 -0.000002281 0.000000000 27 C : -0.000021421 0.000002563 -0.000000000 28 C : -0.000004906 -0.000025291 0.000000000 29 C : -0.000021451 0.000005075 -0.000000000 30 C : -0.000001464 -0.000025637 -0.000000000 31 C : -0.000021153 0.000007689 -0.000000000 32 C : 0.000001965 -0.000025460 -0.000000000 33 C : 0.000020208 -0.000010482 -0.000000000 34 C : 0.000021301 -0.000007992 -0.000000000 35 C : 0.000022045 -0.000005431 -0.000000000 36 C : 0.000019084 -0.000013047 -0.000000000 37 C : 0.000022311 -0.000002779 -0.000000000 38 C : 0.000017667 -0.000015518 -0.000000000 39 C : 0.000022389 0.000002600 0.000000000 40 C : 0.000015891 -0.000017860 -0.000000000 41 C : 0.000022189 0.000005276 0.000000000 42 C : 0.000013747 -0.000020070 -0.000000000 43 C : 0.000011231 -0.000021999 -0.000000000 44 C : 0.000021519 0.000007888 0.000000000 45 C : 0.000008396 -0.000023592 -0.000000000 46 C : 0.000020480 0.000010450 0.000000000 47 C : 0.000005283 -0.000024756 -0.000000000 48 C : 0.000019437 0.000013133 0.000000000 49 C : -0.000021499 0.000000153 0.000000000 50 C : 0.000022552 -0.000000096 -0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001700721 RMS gradient ... 0.0000138863 MAX gradient ... 0.0000258280 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000958295 0.000088391 0.000000001 2 C : -0.000597932 -0.000209104 -0.000000000 3 C : 0.000490460 0.000195139 0.000000000 4 C : -0.000849557 -0.000026298 -0.000000002 5 C : -0.000207428 -0.000156899 -0.000000001 6 C : 0.000781199 -0.000176673 0.000000001 7 C : 0.000107970 0.000063124 -0.000000000 8 C : -0.000692674 0.000190809 -0.000000001 9 C : 0.000202058 0.000162885 -0.000000000 10 C : 0.000393490 -0.000255276 0.000000001 11 C : -0.000281624 0.000175667 -0.000000000 12 C : -0.000258491 -0.000281670 -0.000000000 13 C : -0.000140899 -0.000010671 0.000000001 14 C : 0.000395013 0.000623355 -0.000000000 15 C : 0.000226397 -0.000140869 0.000000000 16 C : -0.000311475 -0.000676907 0.000000000 17 C : 0.000394106 -0.000643665 0.000000001 18 C : -0.000249452 0.000308304 0.000000000 19 C : 0.000178630 -0.000191158 0.000000001 20 C : -0.000315300 0.000700736 0.000000000 21 C : 0.000127672 -0.000060876 -0.000000000 22 C : 0.000227480 -0.000763124 0.000000001 23 C : -0.000254267 0.000158012 0.000000000 24 C : -0.000280377 0.000556651 -0.000000000 25 C : 0.000569605 -0.000133280 -0.000000000 26 C : 0.000253569 -0.000405054 0.000000002 27 C : 0.000209324 0.000330657 -0.000000006 28 C : -0.000651028 0.000117248 0.000000001 29 C : -0.000286822 -0.000536988 -0.000000001 30 C : 0.000825282 0.000020404 -0.000000001 31 C : 0.000230631 0.000749390 -0.000000000 32 C : -0.000833774 -0.000023225 0.000000001 33 C : 0.000212256 0.001211697 0.000000001 34 C : -0.000028217 -0.000265983 -0.000000000 35 C : 0.000215582 -0.000040252 0.000000000 36 C : -0.000423527 -0.000749477 -0.000000000 37 C : -0.000366859 -0.000567452 -0.000000002 38 C : 0.000222365 0.000120519 -0.000000000 39 C : -0.000356747 0.000611332 0.000000006 40 C : -0.000123375 0.000009774 -0.000000000 41 C : 0.000224085 -0.000023228 0.000000002 42 C : -0.000299831 -0.000190460 -0.000000000 43 C : 0.000412231 0.000258728 -0.000000001 44 C : -0.000026516 0.000330208 0.000000001 45 C : -0.000695711 -0.000217755 0.000000000 46 C : 0.000114334 -0.001182670 -0.000000001 47 C : 0.000760026 0.000215479 -0.000000001 48 C : -0.000400819 0.000765568 0.000000001 49 C : 0.000038847 -0.000018262 0.000000006 50 C : 0.000161799 -0.000016803 -0.000000005 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000007 -0.0000000001 -0.0000738896 Norm of the Cartesian gradient ... 0.0043154014 RMS gradient ... 0.0003523510 MAX gradient ... 0.0012116968 ------- TIMINGS ------- Total SCF gradient time .... 1.335 sec Densities .... 0.032 sec ( 2.4%) One electron gradient .... 0.065 sec ( 4.9%) RI-J Coulomb gradient .... 0.364 sec ( 27.3%) XC gradient .... 0.688 sec ( 51.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555299045 Eh Current gradient norm .... 0.004315401 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.992716398 Lowest eigenvalues of augmented Hessian: -0.000022012 0.000669288 0.006890578 0.010586852 0.011419194 Length of the computed step .... 0.121358630 The final length of the internal step .... 0.121358630 Converting the step to Cartesian space: Initial RMS(Int)= 0.0095942421 Transforming coordinates: Iter 0: RMS(Cart)= 0.0166561115 RMS(Int)= 0.0095929191 done Storing new coordinates .... done The predicted energy change is .... -0.000011168 Previously predicted energy change .... -0.000017783 Actually observed energy change .... -0.000024487 Ratio of predicted to observed change .... 1.377002507 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000244873 0.0000050000 NO RMS gradient 0.0002152195 0.0001000000 NO MAX gradient 0.0007137187 0.0003000000 NO RMS step 0.0095942421 0.0020000000 NO MAX step 0.0836746303 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0443 Max(Angles) 0.21 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2759 0.000133 -0.0003 1.2756 2. B(C 2,C 1) 1.2750 -0.000496 0.0004 1.2754 3. B(C 3,C 0) 1.2748 -0.000699 0.0005 1.2753 4. B(C 4,C 2) 1.2757 0.000033 -0.0002 1.2756 5. B(C 5,C 3) 1.2758 0.000153 -0.0002 1.2756 6. B(C 6,C 4) 1.2753 -0.000222 0.0003 1.2756 7. B(C 7,C 5) 1.2748 -0.000647 0.0005 1.2753 8. B(C 8,C 6) 1.2755 -0.000096 -0.0001 1.2755 9. B(C 9,C 7) 1.2757 0.000074 -0.0001 1.2756 10. B(C 10,C 9) 1.2751 -0.000393 0.0004 1.2755 11. B(C 11,C 8) 1.2757 0.000163 0.0001 1.2758 12. B(C 12,C 10) 1.2755 -0.000061 -0.0000 1.2755 13. B(C 13,C 11) 1.2753 -0.000220 0.0001 1.2754 14. B(C 14,C 12) 1.2755 0.000031 0.0002 1.2757 15. B(C 15,C 13) 1.2760 0.000520 -0.0001 1.2758 16. B(C 17,C 16) 1.2752 -0.000251 0.0001 1.2754 17. B(C 18,C 17) 1.2756 0.000145 0.0001 1.2758 18. B(C 19,C 16) 1.2760 0.000506 -0.0001 1.2758 19. B(C 20,C 18) 1.2755 -0.000116 -0.0000 1.2755 20. B(C 21,C 19) 1.2752 -0.000264 0.0002 1.2754 21. B(C 22,C 20) 1.2753 -0.000255 0.0003 1.2756 22. B(C 22,C 0) 20.1550 0.000057 -0.0443 20.1108 23. B(C 23,C 21) 1.2759 0.000531 -0.0002 1.2757 24. B(C 24,C 22) 1.2757 0.000027 -0.0002 1.2755 25. B(C 25,C 23) 1.2753 -0.000067 0.0001 1.2755 26. B(C 27,C 24) 1.2749 -0.000556 0.0004 1.2754 27. B(C 28,C 26) 1.2754 -0.000032 0.0001 1.2755 28. B(C 29,C 27) 1.2758 0.000108 -0.0002 1.2756 29. B(C 30,C 28) 1.2760 0.000553 -0.0003 1.2757 30. B(C 30,C 15) 1.2752 -0.000228 0.0001 1.2754 31. B(C 31,C 29) 1.2748 -0.000714 0.0005 1.2753 32. B(C 32,C 22) 13.8043 0.000007 -0.0119 13.7924 33. B(C 32,C 0) 17.9002 -0.000068 -0.0158 17.8843 34. B(C 33,C 32) 1.2750 -0.000458 0.0003 1.2754 35. B(C 34,C 33) 1.2754 -0.000205 0.0001 1.2755 36. B(C 35,C 32) 1.2760 0.000631 -0.0001 1.2759 37. B(C 36,C 34) 1.2752 -0.000202 0.0003 1.2755 38. B(C 37,C 35) 1.2753 -0.000234 0.0001 1.2754 39. B(C 39,C 37) 1.2755 0.000008 0.0002 1.2757 40. B(C 40,C 38) 1.2752 -0.000227 0.0003 1.2755 41. B(C 41,C 39) 1.2755 -0.000072 -0.0001 1.2755 42. B(C 42,C 41) 1.2751 -0.000427 0.0004 1.2755 43. B(C 43,C 40) 1.2754 -0.000169 0.0001 1.2755 44. B(C 44,C 42) 1.2758 0.000061 -0.0002 1.2756 45. B(C 45,C 32) 9.8285 -0.000084 0.0077 9.8362 46. B(C 45,C 22) 19.4215 -0.000047 -0.0066 19.4149 47. B(C 45,C 0) 10.8339 -0.000080 -0.0011 10.8328 48. B(C 45,C 43) 1.2750 -0.000482 0.0004 1.2754 49. B(C 46,C 44) 1.2748 -0.000669 0.0005 1.2753 50. B(C 46,C 31) 1.2759 0.000122 -0.0002 1.2756 51. B(C 47,C 45) 1.2760 0.000633 -0.0001 1.2758 52. B(C 47,C 14) 1.2753 -0.000231 0.0001 1.2754 53. B(C 48,C 45) 19.2550 -0.000140 0.0298 19.2849 54. B(C 48,C 32) 19.1897 -0.000122 0.0233 19.2130 55. B(C 48,C 22) 10.8932 -0.000051 0.0042 10.8974 56. B(C 48,C 0) 13.9277 0.000027 -0.0138 13.9139 57. B(C 48,C 26) 1.2757 0.000323 -0.0001 1.2756 58. B(C 48,C 25) 1.2757 0.000363 -0.0001 1.2756 59. B(C 49,C 38) 1.2757 0.000433 -0.0000 1.2757 60. B(C 49,C 36) 1.2757 0.000417 -0.0000 1.2757 61. A(C 1,C 0,C 3) 172.19 -0.000109 0.21 172.40 62. A(C 0,C 1,C 2) 172.35 -0.000020 0.09 172.43 63. A(C 1,C 2,C 4) 172.34 -0.000070 0.06 172.40 64. A(C 0,C 3,C 5) 172.26 0.000019 0.09 172.35 65. A(C 2,C 4,C 6) 172.51 0.000004 0.03 172.53 66. A(C 3,C 5,C 7) 172.21 0.000042 0.08 172.29 67. A(C 4,C 6,C 8) 172.59 -0.000002 -0.02 172.57 68. A(C 5,C 7,C 9) 172.31 0.000101 0.04 172.36 69. A(C 6,C 8,C 11) 172.73 0.000019 -0.03 172.70 70. A(C 7,C 9,C 10) 172.42 0.000139 0.00 172.42 71. A(C 9,C 10,C 12) 172.52 0.000106 -0.03 172.48 72. A(C 8,C 11,C 13) 172.84 -0.000002 -0.06 172.78 73. A(C 10,C 12,C 14) 172.72 0.000111 -0.06 172.66 74. A(C 11,C 13,C 15) 172.96 0.000011 -0.07 172.90 75. A(C 12,C 14,C 47) 172.76 -0.000124 -0.07 172.69 76. A(C 13,C 15,C 30) 173.12 0.000025 -0.09 173.03 77. A(C 17,C 16,C 19) 172.72 -0.000043 0.04 172.76 78. A(C 16,C 17,C 18) 172.61 -0.000054 0.04 172.65 79. A(C 17,C 18,C 20) 172.45 -0.000081 0.08 172.53 80. A(C 16,C 19,C 21) 172.92 -0.000003 0.01 172.93 81. A(C 18,C 20,C 22) 172.40 -0.000055 0.03 172.43 82. A(C 19,C 21,C 23) 173.06 -0.000071 0.04 173.11 83. A(C 20,C 22,C 24) 172.32 -0.000019 0.15 172.46 84. A(C 21,C 23,C 25) 173.19 -0.000083 -0.08 173.10 85. A(C 22,C 24,C 27) 172.31 0.000016 0.02 172.34 86. A(C 23,C 25,C 48) 173.68 0.000207 0.03 173.71 87. A(C 28,C 26,C 48) 173.70 0.000141 -0.01 173.68 88. A(C 24,C 27,C 29) 172.22 -0.000000 0.04 172.26 89. A(C 26,C 28,C 30) 173.28 -0.000116 -0.14 173.14 90. A(C 27,C 29,C 31) 172.32 0.000079 0.00 172.32 91. A(C 15,C 30,C 28) 173.21 -0.000071 -0.04 173.17 92. A(C 29,C 31,C 46) 172.34 0.000093 -0.02 172.31 93. A(C 33,C 32,C 35) 173.44 0.000021 0.06 173.50 94. A(C 32,C 33,C 34) 173.08 -0.000232 0.03 173.11 95. A(C 33,C 34,C 36) 172.98 -0.000225 0.04 173.02 96. A(C 32,C 35,C 37) 173.03 -0.000133 -0.12 172.91 97. A(C 34,C 36,C 49) 173.48 0.000371 0.16 173.64 98. A(C 35,C 37,C 39) 172.89 -0.000173 -0.03 172.86 99. A(C 40,C 38,C 49) 173.46 0.000345 0.12 173.58 100. A(C 37,C 39,C 41) 172.87 0.000032 -0.05 172.82 101. A(C 38,C 40,C 43) 172.96 -0.000252 -0.02 172.94 102. A(C 39,C 41,C 42) 172.69 0.000031 -0.06 172.63 103. A(C 41,C 42,C 44) 172.60 0.000077 -0.05 172.55 104. A(C 40,C 43,C 45) 173.02 -0.000277 -0.07 172.94 105. A(C 42,C 44,C 46) 172.47 0.000076 -0.05 172.42 106. A(C 43,C 45,C 47) 173.42 0.000010 -0.07 173.36 107. A(C 31,C 46,C 44) 172.42 0.000104 -0.04 172.38 108. A(C 14,C 47,C 45) 172.91 -0.000140 -0.21 172.70 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 173.60 -0.000049 -0.03 173.57 111. L(C 36,C 49,C 38,C 34, 2) 180.00 -0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 173.11 0.000224 0.04 173.16 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 -0.00 -0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00 115. D(C 5,C 3,C 0,C 1) 0.00 0.000000 -0.00 0.00 116. D(C 6,C 4,C 2,C 1) 0.00 0.000000 -0.00 -0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 -0.00 -0.00 118. D(C 8,C 6,C 4,C 2) 0.00 0.000000 -0.00 0.00 119. D(C 9,C 7,C 5,C 3) 0.00 0.000000 -0.00 0.00 120. D(C 11,C 8,C 6,C 4) 0.00 0.000000 -0.00 0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 -0.00 -0.00 122. D(C 12,C 10,C 9,C 7) 0.00 0.000000 -0.00 0.00 123. D(C 13,C 11,C 8,C 6) 0.00 -0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 -0.00 -0.00 125. D(C 15,C 13,C 11,C 8) 0.00 -0.000000 0.00 0.00 126. D(C 47,C 14,C 12,C 10) 0.00 0.000000 -0.00 0.00 127. D(C 30,C 15,C 13,C 11) 0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 0.000000 -0.00 0.00 129. D(C 20,C 18,C 17,C 16) 0.00 0.000000 -0.00 0.00 130. D(C 21,C 19,C 16,C 17) 0.00 -0.000000 0.00 0.00 131. D(C 22,C 20,C 18,C 17) 0.00 0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) 0.00 -0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) 0.00 0.000000 -0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 -0.000000 0.00 0.00 135. D(C 27,C 24,C 22,C 20) 0.00 0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) -0.00 -0.000000 0.00 0.00 137. D(C 28,C 26,C 25,C 23) -0.00 -0.000000 0.00 0.00 138. D(C 29,C 27,C 24,C 22) 0.00 0.000000 -0.00 -0.00 139. D(C 30,C 28,C 26,C 48) -0.00 -0.000000 0.00 0.00 140. D(C 31,C 29,C 27,C 24) 0.00 0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) -0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) -0.00 -0.000000 0.00 0.00 143. D(C 46,C 31,C 29,C 27) 0.00 0.000000 -0.00 -0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 0.00 0.00 145. D(C 36,C 34,C 33,C 32) -0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 -0.000000 0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 -0.000000 0.00 0.00 148. D(C 39,C 37,C 35,C 32) 0.00 -0.000000 0.00 0.00 149. D(C 40,C 38,C 36,C 34) -0.00 -0.000000 0.00 0.00 150. D(C 41,C 39,C 37,C 35) 0.00 -0.000000 0.00 0.00 151. D(C 43,C 40,C 38,C 49) -0.00 -0.000000 0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 0.000000 -0.00 -0.00 153. D(C 44,C 42,C 41,C 39) 0.00 0.000000 -0.00 0.00 154. D(C 45,C 43,C 40,C 38) -0.00 -0.000000 0.00 0.00 155. D(C 46,C 44,C 42,C 41) 0.00 0.000000 -0.00 -0.00 156. D(C 47,C 45,C 43,C 40) -0.00 -0.000000 0.00 0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 -0.00 -0.00 158. D(C 44,C 46,C 31,C 29) 0.00 0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) 0.00 -0.000000 0.00 0.00 160. D(C 45,C 47,C 14,C 12) 0.00 0.000000 -0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.305 %) Internal coordinates : 0.000 s ( 0.653 %) B/P matrices and projection : 0.005 s (48.689 %) Hessian update/contruction : 0.001 s ( 5.948 %) Making the step : 0.002 s (23.729 %) Converting the step to Cartesian: 0.000 s ( 3.274 %) Storing new data : 0.000 s ( 0.400 %) Checking convergence : 0.000 s ( 1.084 %) Final printing : 0.002 s (15.886 %) Total time : 0.009 s Time for energy+gradient : 130.573 s Time for complete geometry iter : 143.049 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.622326 10.368060 0.000001 C -1.885891 10.192965 0.000001 C -3.115166 9.853096 0.000002 C 0.652965 10.374502 -0.000000 C -4.288841 9.353550 0.000003 C 1.918104 10.211109 -0.000001 C -5.387701 8.705722 0.000003 C 3.149564 9.879644 -0.000002 C -6.393495 7.921392 0.000003 C 4.326278 9.387251 -0.000002 C 5.427660 8.743939 -0.000003 C -7.291685 7.015410 0.000003 C 6.435377 7.962062 -0.000003 C -8.068597 6.003979 0.000003 C 7.335081 7.057714 -0.000003 C -8.714716 4.903835 0.000003 C -8.113051 -6.053661 -0.000003 C -7.338816 -7.067132 -0.000003 C -6.441084 -7.973570 -0.000003 C -8.753570 -4.950242 -0.000003 C -5.433350 -8.755405 -0.000003 C -9.253195 -3.776802 -0.000003 C -4.331247 -9.397679 -0.000002 C -9.608429 -2.551592 -0.000002 C -3.154477 -9.889821 -0.000001 C -9.813925 -1.292783 -0.000001 C -9.803637 1.254460 0.000000 C -1.922729 -10.220578 -0.000001 C -9.587367 2.511482 0.000001 C -0.657419 -10.382486 -0.000000 C -9.222382 3.733838 0.000002 C 0.617901 -10.373937 0.000001 C 8.704412 -4.891730 0.000003 C 9.223252 -3.726641 0.000002 C 9.598565 -2.507631 0.000001 C 8.056789 -5.991004 0.000003 C 9.823070 -1.252020 0.000001 C 7.278779 -7.001611 0.000003 C 9.838836 1.294782 -0.000001 C 6.380984 -7.907864 0.000003 C 9.628648 2.552857 -0.000002 C 5.377138 -8.694712 0.000003 C 4.280590 -9.346230 0.000003 C 9.265499 3.775569 -0.000003 C 3.108712 -9.850032 0.000002 C 8.754917 4.944298 -0.000003 C 1.880912 -10.194868 0.000001 C 8.112285 6.046484 -0.000003 C -9.880310 -0.018867 -0.000000 C 9.907088 0.020899 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.176027 19.592793 0.000001 1 C 6.0000 0 12.011 -3.563818 19.261913 0.000003 2 C 6.0000 0 12.011 -5.886811 18.619653 0.000004 3 C 6.0000 0 12.011 1.233924 19.604967 -0.000000 4 C 6.0000 0 12.011 -8.104735 17.675648 0.000005 5 C 6.0000 0 12.011 3.624691 19.296200 -0.000001 6 C 6.0000 0 12.011 -10.181279 16.451430 0.000006 7 C 6.0000 0 12.011 5.951813 18.669821 -0.000003 8 C 6.0000 0 12.011 -12.081954 14.969261 0.000006 9 C 6.0000 0 12.011 8.175481 17.739334 -0.000004 10 C 6.0000 0 12.011 10.256790 16.523650 -0.000005 11 C 6.0000 0 12.011 -13.779288 13.257205 0.000006 12 C 6.0000 0 12.011 12.161099 15.046116 -0.000006 13 C 6.0000 0 12.011 -15.247439 11.345876 0.000006 14 C 6.0000 0 12.011 13.861294 13.337147 -0.000006 15 C 6.0000 0 12.011 -16.468427 9.266905 0.000005 16 C 6.0000 0 12.011 -15.331444 -11.439761 -0.000006 17 C 6.0000 0 12.011 -13.868353 -13.354945 -0.000006 18 C 6.0000 0 12.011 -12.171885 -15.067863 -0.000006 19 C 6.0000 0 12.011 -16.541849 -9.354602 -0.000006 20 C 6.0000 0 12.011 -10.267543 -16.545318 -0.000005 21 C 6.0000 0 12.011 -17.486004 -7.137122 -0.000005 22 C 6.0000 0 12.011 -8.184871 -17.759040 -0.000004 23 C 6.0000 0 12.011 -18.157300 -4.821810 -0.000004 24 C 6.0000 0 12.011 -5.961098 -18.689054 -0.000003 25 C 6.0000 0 12.011 -18.545630 -2.443005 -0.000002 26 C 6.0000 0 12.011 -18.526189 2.370585 0.000001 27 C 6.0000 0 12.011 -3.633430 -19.314093 -0.000001 28 C 6.0000 0 12.011 -18.117499 4.746013 0.000002 29 C 6.0000 0 12.011 -1.242341 -19.620054 -0.000000 30 C 6.0000 0 12.011 -17.427776 7.055932 0.000004 31 C 6.0000 0 12.011 1.167663 -19.603899 0.000001 32 C 6.0000 0 12.011 16.448955 -9.244031 0.000005 33 C 6.0000 0 12.011 17.429420 -7.042331 0.000004 34 C 6.0000 0 12.011 18.138660 -4.738736 0.000003 35 C 6.0000 0 12.011 15.225125 -11.321357 0.000006 36 C 6.0000 0 12.011 18.562913 -2.365974 0.000001 37 C 6.0000 0 12.011 13.754898 -13.231127 0.000006 38 C 6.0000 0 12.011 18.592706 2.446784 -0.000002 39 C 6.0000 0 12.011 12.058313 -14.943698 0.000006 40 C 6.0000 0 12.011 18.195508 4.824201 -0.000004 41 C 6.0000 0 12.011 10.161318 -16.430624 0.000005 42 C 6.0000 0 12.011 8.089142 -17.661815 0.000005 43 C 6.0000 0 12.011 17.509256 7.134792 -0.000005 44 C 6.0000 0 12.011 5.874615 -18.613864 0.000004 45 C 6.0000 0 12.011 16.544396 9.343368 -0.000006 46 C 6.0000 0 12.011 3.554409 -19.265509 0.000003 47 C 6.0000 0 12.011 15.329997 11.426200 -0.000006 48 C 6.0000 0 12.011 -18.671080 -0.035654 -0.000001 49 C 6.0000 0 12.011 18.721684 0.039493 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275638840110 0.00000000 0.00000000 C 2 1 0 1.275393268427 172.43428807 0.00000000 C 1 2 3 1.275307251761 172.40010675 0.00000000 C 3 2 1 1.275562167452 172.39919401 0.00000000 C 4 1 2 1.275646749784 172.35156353 0.00000000 C 5 3 2 1.275607354780 172.53454752 0.00000000 C 6 4 1 1.275289266700 172.29404906 0.00000000 C 7 5 3 1.275458456998 172.57375995 0.00000000 C 8 6 4 1.275581416520 172.35822865 0.00000000 C 10 8 6 1.275496399558 172.41770306 0.00000000 C 9 7 5 1.275754152896 172.70012408 0.00000000 C 11 10 8 1.275470733264 172.48150342 0.00000000 C 12 9 7 1.275376805916 172.77639747 0.00000000 C 13 11 10 1.275661310167 172.66005748 0.00000000 C 14 12 9 1.275847347114 172.89690351 0.00000000 C 16 14 12 10.974002020361 146.43121118 0.00000000 C 17 16 14 1.275367790656 145.76513292 0.00000000 C 18 17 16 1.275755179903 172.65421992 0.00000000 C 17 16 14 1.275851678270 26.99165542 180.00005287 C 19 18 17 1.275458966048 172.52910201 0.00000000 C 20 17 16 1.275376880775 172.92869654 0.00000000 C 21 19 18 1.275596559740 172.42686802 0.00000000 C 22 20 17 1.275669187705 173.10561367 0.00000000 C 23 21 19 1.275535450759 172.46295455 0.00000000 C 24 22 20 1.275472453390 173.10264492 0.00000000 C 26 24 22 2.547262979616 170.49708455 0.00000000 C 25 23 21 1.275384162258 172.33544240 0.00000000 C 27 26 24 1.275490846293 170.46929199 0.00000000 C 28 25 23 1.275626579521 172.26107302 0.00000000 C 16 14 12 1.275388982012 173.03030088 0.00000000 C 30 28 25 1.275348006006 172.32403667 0.00000000 C 32 30 28 9.769659702547 146.24897680 0.00000000 C 33 32 30 1.275393338615 148.13955657 0.00000000 C 34 33 32 1.275478466022 173.10829110 0.00000000 C 33 32 30 1.275859429382 25.36099714 179.99998421 C 35 34 33 1.275524492668 173.02467509 0.00000000 C 36 33 32 1.275392972331 172.91321142 0.00000000 C 37 35 34 2.546850591258 170.21725941 0.00000000 C 38 36 33 1.275668404113 172.85934635 0.00000000 C 39 37 35 1.275512374707 170.16042541 0.00000000 C 40 38 36 1.275475112565 172.82185036 0.00000000 C 42 40 38 1.275497385293 172.62633782 0.00000000 C 41 39 37 1.275500637301 172.94331459 0.00000000 C 43 42 40 1.275583650374 172.54653259 0.00000000 C 44 41 39 1.275390103848 172.94252808 0.00000000 C 45 43 42 1.275305645858 172.42439544 0.00000000 C 15 13 11 1.275394967359 172.69236532 0.00000000 C 27 26 24 1.275633262643 3.21448264 179.99999915 C 37 35 34 1.275688009667 173.63885632 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.410608053601 0.00000000 0.00000000 C 2 1 0 2.410143990374 172.43428807 0.00000000 C 1 2 3 2.409981442431 172.40010675 0.00000000 C 3 2 1 2.410463163275 172.39919401 0.00000000 C 4 1 2 2.410623000718 172.35156353 0.00000000 C 5 3 2 2.410548554950 172.53454752 0.00000000 C 6 4 1 2.409947455592 172.29404906 0.00000000 C 7 5 3 2.410267178920 172.57375995 0.00000000 C 8 6 4 2.410499538743 172.35822865 0.00000000 C 10 8 6 2.410338879968 172.41770306 0.00000000 C 9 7 5 2.410825963186 172.70012408 0.00000000 C 11 10 8 2.410290377700 172.48150342 0.00000000 C 12 9 7 2.410112880736 172.77639747 0.00000000 C 13 11 10 2.410650515856 172.66005748 0.00000000 C 14 12 9 2.411002074735 172.89690351 0.00000000 C 16 14 12 20.737858411581 146.43121118 0.00000000 C 17 16 14 2.410095844364 145.76513292 0.00000000 C 18 17 16 2.410827903949 172.65421992 0.00000000 C 17 16 14 2.411010259434 26.99165542 180.00005287 C 19 18 17 2.410268140885 172.52910201 0.00000000 C 20 17 16 2.410113022199 172.92869654 0.00000000 C 21 19 18 2.410528155281 172.42686802 0.00000000 C 22 20 17 2.410665402244 173.10561367 0.00000000 C 23 21 19 2.410412676043 172.46295455 0.00000000 C 24 22 20 2.410293628267 173.10264492 0.00000000 C 26 24 22 4.813629422551 170.49708455 0.00000000 C 25 23 21 2.410126782207 172.33544240 0.00000000 C 27 26 24 2.410328385817 170.46929199 0.00000000 C 28 25 23 2.410584884445 172.26107302 0.00000000 C 16 14 12 2.410135890224 173.03030088 0.00000000 C 30 28 25 2.410058456795 172.32403667 0.00000000 C 32 30 28 18.461981259421 146.24897680 0.00000000 C 33 32 30 2.410144123011 148.13955657 0.00000000 C 34 33 32 2.410304990496 173.10829110 0.00000000 C 33 32 30 2.411024906914 25.36099714 179.99998421 C 35 34 33 2.410391968251 173.02467509 0.00000000 C 36 33 32 2.410143430834 172.91321142 0.00000000 C 37 35 34 4.812850121494 170.21725941 0.00000000 C 38 36 33 2.410663921470 172.85934635 0.00000000 C 39 37 35 2.410369068624 170.16042541 0.00000000 C 40 38 36 2.410298653381 172.82185036 0.00000000 C 42 40 38 2.410340742736 172.62633782 0.00000000 C 41 39 37 2.410346888141 172.94331459 0.00000000 C 43 42 40 2.410503760114 172.54653259 0.00000000 C 44 41 39 2.410138010186 172.94252808 0.00000000 C 45 43 42 2.409978407714 172.42439544 0.00000000 C 15 13 11 2.410147200891 172.69236532 0.00000000 C 27 26 24 2.410597513715 3.21448264 179.99999915 C 37 35 34 2.410700970598 173.63885632 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27297 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66598 la=0 lb=0: 7782 shell pairs la=1 lb=0: 10808 shell pairs la=1 lb=1: 3857 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.57 MB left = 7457.43 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.539311735791 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.657e-10 Time for diagonalization ... 0.182 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.579e-06 Time for construction of square roots ... 0.152 sec Total time needed ... 0.348 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303108 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.2 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5378806389626334 0.00e+00 2.16e-04 5.06e-04 6.02e-03 0.700 1.6 Warning: op=0 Small HOMO/LUMO gap ( 0.033) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5381535572178109 -2.73e-04 1.92e-04 3.95e-04 4.25e-03 0.700 2.0 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -1903.5383491590437188 -1.96e-04 4.66e-04 9.30e-04 2.98e-03 1.9 *** Restarting incremental Fock matrix formation *** 4 -1903.5388058430189631 -4.57e-04 6.63e-05 2.34e-04 5.56e-05 1.1 5 -1903.5388036569038377 2.19e-06 4.96e-05 1.43e-04 1.88e-04 1.1 6 -1903.5388061349267446 -2.48e-06 1.32e-05 7.91e-05 8.26e-06 1.1 7 -1903.5388060971181403 3.78e-08 8.97e-06 5.45e-05 1.39e-05 1.2 8 -1903.5388061519715848 -5.49e-08 5.17e-06 1.94e-05 5.23e-06 1.6 9 -1903.5388061440417005 7.93e-09 3.67e-06 1.62e-05 1.13e-05 1.3 10 -1903.5388061546400422 -1.06e-08 2.45e-06 1.01e-05 2.36e-06 1.4 11 -1903.5388061528701655 1.77e-09 1.69e-06 6.79e-06 4.40e-06 1.3 12 -1903.5388061552384897 -2.37e-09 8.75e-07 3.65e-06 6.73e-07 1.4 13 -1903.5388061550365819 2.02e-10 5.99e-07 2.52e-06 1.06e-06 1.5 14 -1903.5388061553157968 -2.79e-10 2.70e-07 1.09e-06 1.89e-07 1.5 15 -1903.5388061552930594 2.27e-11 1.77e-07 7.01e-07 4.14e-07 1.5 16 -1903.5388061553221632 -2.91e-11 1.20e-07 4.01e-07 1.07e-07 1.6 17 -1903.5388061553276202 -5.46e-12 6.99e-08 2.51e-07 1.44e-07 1.6 18 -1903.5388061553258012 1.82e-12 8.36e-08 2.26e-07 4.68e-08 1.7 19 -1903.5388061553312582 -5.46e-12 4.11e-08 1.06e-07 9.11e-08 1.7 20 -1903.5388061553212538 1.00e-11 5.62e-08 9.74e-08 1.89e-08 3.7 21 -1903.5388061553321677 -1.09e-11 2.73e-08 6.95e-08 2.21e-08 8.6 22 -1903.5388061553285297 3.64e-12 1.69e-08 4.21e-08 6.23e-09 1.9 23 -1903.5388061553267107 1.82e-12 7.79e-09 1.79e-08 8.85e-09 1.9 *** Restarting incremental Fock matrix formation *** 24 -1903.5388061553121588 1.46e-11 3.47e-09 5.28e-09 1.80e-09 2.0 25 -1903.5388061553294392 -1.73e-11 6.16e-10 7.13e-10 1.50e-09 2.0 26 -1903.5388061553239822 5.46e-12 6.33e-10 7.87e-10 1.19e-09 2.1 27 -1903.5388061553167063 7.28e-12 8.27e-10 1.24e-09 1.16e-09 2.5 28 -1903.5388061553239822 -7.28e-12 7.48e-10 9.85e-10 1.69e-09 2.4 29 -1903.5388061553258012 -1.82e-12 0.00e+00 0.00e+00 9.99e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 30 -1903.5388061553258012 0.00e+00 0.00e+00 0.00e+00 9.99e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 30 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53880615532580 Eh -51797.92427 eV Components: Nuclear Repulsion : 3013.53931173579076 Eh 82002.57360 eV Electronic Energy : -4917.07811789111656 Eh -133800.49787 eV One Electron Energy: -8543.99956148722231 Eh -232494.04784 eV Two Electron Energy: 3626.92144359610575 Eh 98693.54996 eV Virial components: Potential Energy : -3799.22036892323649 Eh -103382.04208 eV Kinetic Energy : 1895.68156276791046 Eh 51584.11781 eV Virial Ratio : 2.00414481184063 DFT components: N(Alpha) : 149.999999536156 electrons N(Beta) : 149.999999536156 electrons N(Total) : 299.999999072312 electrons E(X) : -259.524652272071 Eh E(C) : -9.788122312797 Eh E(XC) : -269.312774584869 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.9768e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9895e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 8 sec Finished LeanSCF after 69.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.6 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 57.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019112793 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604645 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555314303407 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001813 0.000025366 0.000000000 2 C : -0.000005132 0.000024791 0.000000000 3 C : -0.000008300 0.000023778 0.000000000 4 C : 0.000001582 0.000025469 0.000000000 5 C : -0.000011232 0.000022290 0.000000000 6 C : 0.000004963 0.000025061 -0.000000000 7 C : -0.000013882 0.000020434 0.000000000 8 C : 0.000008226 0.000024087 -0.000000000 9 C : -0.000016173 0.000018246 0.000000000 10 C : 0.000011261 0.000022613 -0.000000000 11 C : 0.000013982 0.000020711 -0.000000000 12 C : -0.000018090 0.000015830 0.000000000 13 C : 0.000016321 0.000018446 -0.000000000 14 C : -0.000019601 0.000013232 0.000000000 15 C : 0.000018245 0.000015975 -0.000000000 16 C : -0.000020709 0.000010516 0.000000000 17 C : -0.000019996 -0.000013382 -0.000000000 18 C : -0.000018454 -0.000016101 -0.000000000 19 C : -0.000016468 -0.000018616 -0.000000000 20 C : -0.000021063 -0.000010538 -0.000000000 21 C : -0.000014064 -0.000020839 -0.000000000 22 C : -0.000021653 -0.000007692 -0.000000000 23 C : -0.000011284 -0.000022686 -0.000000000 24 C : -0.000021860 -0.000004961 -0.000000000 25 C : -0.000008236 -0.000024166 -0.000000000 26 C : -0.000021643 -0.000002366 -0.000000000 27 C : -0.000021588 0.000002535 0.000000000 28 C : -0.000004967 -0.000025164 -0.000000000 29 C : -0.000021703 0.000005103 0.000000000 30 C : -0.000001558 -0.000025602 -0.000000000 31 C : -0.000021388 0.000007772 0.000000000 32 C : 0.000001881 -0.000025512 0.000000000 33 C : 0.000020218 -0.000010412 0.000000000 34 C : 0.000021209 -0.000007890 0.000000000 35 C : 0.000021847 -0.000005334 0.000000000 36 C : 0.000019215 -0.000013062 0.000000000 37 C : 0.000022016 -0.000002736 0.000000000 38 C : 0.000017810 -0.000015583 0.000000000 39 C : 0.000022214 0.000002497 -0.000000000 40 C : 0.000016020 -0.000017982 0.000000000 41 C : 0.000022210 0.000005178 -0.000000000 42 C : 0.000013837 -0.000020229 0.000000000 43 C : 0.000011276 -0.000022166 0.000000000 44 C : 0.000021707 0.000007869 -0.000000000 45 C : 0.000008391 -0.000023748 0.000000000 46 C : 0.000020761 0.000010543 -0.000000000 47 C : 0.000005229 -0.000024874 0.000000000 48 C : 0.000019748 0.000013345 -0.000000000 49 C : -0.000021606 0.000000088 -0.000000000 50 C : 0.000022298 -0.000000136 0.000000000 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001700240 RMS gradient ... 0.0000138824 MAX gradient ... 0.0000256022 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000366773 -0.000026282 -0.000000000 2 C : -0.000168447 -0.000076760 0.000000000 3 C : 0.000110282 0.000090873 -0.000000000 4 C : -0.000342892 -0.000000679 0.000000001 5 C : 0.000046567 -0.000011087 0.000000000 6 C : 0.000296400 -0.000038764 -0.000000000 7 C : -0.000088058 -0.000041123 0.000000000 8 C : -0.000249932 0.000068130 0.000000000 9 C : 0.000216357 0.000186534 0.000000000 10 C : 0.000077917 -0.000053531 -0.000000000 11 C : -0.000005758 0.000032088 -0.000000000 12 C : -0.000231926 -0.000229384 0.000000000 13 C : -0.000218075 0.000078402 -0.000000001 14 C : 0.000224913 0.000374284 0.000000000 15 C : 0.000230699 -0.000162612 -0.000000000 16 C : -0.000166406 -0.000370451 0.000000000 17 C : 0.000207438 -0.000382471 -0.000000000 18 C : -0.000209279 0.000242994 -0.000000000 19 C : 0.000186723 -0.000207446 -0.000000001 20 C : -0.000165648 0.000370997 -0.000000000 21 C : -0.000082051 0.000002574 0.000000000 22 C : 0.000104090 -0.000250530 -0.000000000 23 C : 0.000069581 0.000066611 -0.000000000 24 C : -0.000264905 0.000110053 -0.000000000 25 C : 0.000137108 -0.000047297 0.000000000 26 C : 0.000280231 -0.000173825 -0.000000001 27 C : 0.000231660 0.000152535 0.000000004 28 C : -0.000203941 0.000004008 -0.000000001 29 C : -0.000263673 -0.000111601 0.000000001 30 C : 0.000299655 0.000025766 0.000000001 31 C : 0.000109813 0.000257706 0.000000000 32 C : -0.000308066 -0.000018899 -0.000000001 33 C : -0.000163482 0.000624102 -0.000000000 34 C : 0.000131148 0.000009077 0.000000000 35 C : 0.000238523 -0.000267026 0.000000000 36 C : -0.000153722 -0.000549875 0.000000000 37 C : -0.000383672 -0.000158326 0.000000002 38 C : 0.000239957 0.000159405 0.000000000 39 C : -0.000373452 0.000185321 -0.000000005 40 C : -0.000216988 -0.000087707 0.000000000 41 C : 0.000237944 0.000219939 -0.000000002 42 C : -0.000009163 -0.000027658 0.000000000 43 C : 0.000076713 0.000056427 0.000000000 44 C : 0.000151425 0.000037556 -0.000000001 45 C : -0.000232310 -0.000082826 -0.000000000 46 C : -0.000198324 -0.000612999 0.000000000 47 C : 0.000268929 0.000079801 0.000000000 48 C : -0.000111189 0.000560348 -0.000000001 49 C : 0.000053025 0.000003742 -0.000000004 50 C : 0.000217487 -0.000010110 0.000000005 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000002 -0.0000000000 -0.0000649054 Norm of the Cartesian gradient ... 0.0022149901 RMS gradient ... 0.0001808532 MAX gradient ... 0.0006241024 ------- TIMINGS ------- Total SCF gradient time .... 1.248 sec Densities .... 0.032 sec ( 2.6%) One electron gradient .... 0.066 sec ( 5.3%) RI-J Coulomb gradient .... 0.362 sec ( 29.0%) XC gradient .... 0.662 sec ( 53.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555314303 Eh Current gradient norm .... 0.002214990 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996255993 Lowest eigenvalues of augmented Hessian: -0.000013719 0.000577899 0.006086865 0.010586420 0.011419194 Length of the computed step .... 0.086777171 The final length of the internal step .... 0.086777171 Converting the step to Cartesian space: Initial RMS(Int)= 0.0068603377 Transforming coordinates: Iter 0: RMS(Cart)= 0.0118410064 RMS(Int)= 0.0068601826 done Storing new coordinates .... done The predicted energy change is .... -0.000006911 Previously predicted energy change .... -0.000011168 Actually observed energy change .... -0.000015259 Ratio of predicted to observed change .... 1.366320989 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000152589 0.0000050000 NO RMS gradient 0.0001281291 0.0001000000 NO MAX gradient 0.0004469479 0.0003000000 NO RMS step 0.0068603377 0.0020000000 NO MAX step 0.0558525627 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0296 Max(Angles) 0.10 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2756 0.000058 -0.0002 1.2754 2. B(C 2,C 1) 1.2754 -0.000125 0.0003 1.2757 3. B(C 3,C 0) 1.2753 -0.000255 0.0005 1.2758 4. B(C 4,C 2) 1.2756 0.000008 -0.0001 1.2755 5. B(C 5,C 3) 1.2756 0.000086 -0.0002 1.2755 6. B(C 6,C 4) 1.2756 0.000045 0.0002 1.2758 7. B(C 7,C 5) 1.2753 -0.000213 0.0004 1.2757 8. B(C 8,C 6) 1.2755 -0.000052 0.0000 1.2755 9. B(C 9,C 7) 1.2756 0.000047 -0.0001 1.2755 10. B(C 10,C 9) 1.2755 -0.000047 0.0003 1.2758 11. B(C 11,C 8) 1.2758 0.000234 -0.0001 1.2757 12. B(C 12,C 10) 1.2755 -0.000023 0.0000 1.2755 13. B(C 13,C 11) 1.2754 -0.000093 0.0001 1.2755 14. B(C 14,C 12) 1.2757 0.000189 0.0000 1.2757 15. B(C 15,C 13) 1.2758 0.000345 -0.0003 1.2756 16. B(C 17,C 16) 1.2754 -0.000098 0.0002 1.2755 17. B(C 18,C 17) 1.2758 0.000224 -0.0000 1.2757 18. B(C 19,C 16) 1.2759 0.000337 -0.0002 1.2756 19. B(C 20,C 18) 1.2755 -0.000054 0.0000 1.2755 20. B(C 21,C 19) 1.2754 -0.000069 0.0002 1.2756 21. B(C 22,C 20) 1.2756 0.000021 0.0002 1.2758 22. B(C 22,C 0) 20.1107 0.000030 -0.0296 20.0812 23. B(C 23,C 21) 1.2757 0.000199 -0.0002 1.2754 24. B(C 24,C 22) 1.2755 -0.000004 -0.0001 1.2754 25. B(C 25,C 23) 1.2755 0.000042 0.0001 1.2756 26. B(C 27,C 24) 1.2754 -0.000153 0.0004 1.2757 27. B(C 28,C 26) 1.2755 0.000051 0.0001 1.2756 28. B(C 29,C 27) 1.2756 0.000048 -0.0002 1.2754 29. B(C 30,C 28) 1.2757 0.000213 -0.0003 1.2754 30. B(C 30,C 15) 1.2754 -0.000063 0.0002 1.2756 31. B(C 31,C 29) 1.2753 -0.000249 0.0005 1.2758 32. B(C 32,C 22) 13.7925 -0.000042 -0.0043 13.7882 33. B(C 32,C 0) 17.8843 -0.000003 -0.0092 17.8752 34. B(C 33,C 32) 1.2754 -0.000162 0.0003 1.2757 35. B(C 34,C 33) 1.2755 -0.000230 0.0001 1.2756 36. B(C 35,C 32) 1.2759 0.000441 -0.0003 1.2756 37. B(C 36,C 34) 1.2755 -0.000012 0.0002 1.2757 38. B(C 37,C 35) 1.2754 -0.000112 0.0001 1.2755 39. B(C 39,C 37) 1.2757 0.000171 0.0000 1.2757 40. B(C 40,C 38) 1.2755 -0.000026 0.0002 1.2757 41. B(C 41,C 39) 1.2755 -0.000046 -0.0000 1.2755 42. B(C 42,C 41) 1.2755 -0.000069 0.0003 1.2758 43. B(C 43,C 40) 1.2755 -0.000202 0.0001 1.2756 44. B(C 44,C 42) 1.2756 0.000025 -0.0001 1.2755 45. B(C 45,C 32) 9.8362 0.000076 0.0023 9.8385 46. B(C 45,C 22) 19.4149 0.000022 -0.0049 19.4101 47. B(C 45,C 0) 10.8328 -0.000074 0.0019 10.8347 48. B(C 45,C 43) 1.2754 -0.000171 0.0003 1.2757 49. B(C 46,C 44) 1.2753 -0.000221 0.0004 1.2757 50. B(C 46,C 31) 1.2756 0.000060 -0.0002 1.2755 51. B(C 47,C 45) 1.2758 0.000447 -0.0003 1.2756 52. B(C 47,C 14) 1.2754 -0.000092 0.0002 1.2756 53. B(C 48,C 45) 19.2848 -0.000100 0.0239 19.3087 54. B(C 48,C 32) 19.2129 -0.000111 0.0215 19.2344 55. B(C 48,C 22) 10.8974 -0.000032 0.0037 10.9011 56. B(C 48,C 0) 13.9140 -0.000025 -0.0067 13.9072 57. B(C 48,C 26) 1.2756 0.000235 -0.0002 1.2755 58. B(C 48,C 25) 1.2756 0.000250 -0.0002 1.2755 59. B(C 49,C 38) 1.2757 0.000210 -0.0001 1.2756 60. B(C 49,C 36) 1.2757 0.000201 -0.0001 1.2756 61. A(C 1,C 0,C 3) 172.40 0.000048 0.10 172.50 62. A(C 0,C 1,C 2) 172.43 0.000051 0.04 172.47 63. A(C 1,C 2,C 4) 172.40 -0.000034 0.04 172.44 64. A(C 0,C 3,C 5) 172.35 0.000030 0.05 172.40 65. A(C 2,C 4,C 6) 172.53 0.000019 0.01 172.55 66. A(C 3,C 5,C 7) 172.29 -0.000012 0.06 172.35 67. A(C 4,C 6,C 8) 172.57 -0.000012 -0.01 172.57 68. A(C 5,C 7,C 9) 172.36 0.000013 0.04 172.39 69. A(C 6,C 8,C 11) 172.70 -0.000003 -0.01 172.69 70. A(C 7,C 9,C 10) 172.42 0.000025 0.01 172.43 71. A(C 9,C 10,C 12) 172.48 0.000006 -0.00 172.48 72. A(C 8,C 11,C 13) 172.78 -0.000033 -0.03 172.75 73. A(C 10,C 12,C 14) 172.66 0.000054 -0.03 172.63 74. A(C 11,C 13,C 15) 172.90 -0.000026 -0.03 172.87 75. A(C 12,C 14,C 47) 172.69 -0.000131 -0.01 172.68 76. A(C 13,C 15,C 30) 173.03 -0.000003 -0.05 172.98 77. A(C 17,C 16,C 19) 172.76 -0.000076 0.04 172.80 78. A(C 16,C 17,C 18) 172.65 -0.000061 0.04 172.69 79. A(C 17,C 18,C 20) 172.53 -0.000070 0.06 172.59 80. A(C 16,C 19,C 21) 172.93 -0.000031 0.01 172.94 81. A(C 18,C 20,C 22) 172.43 -0.000030 0.02 172.45 82. A(C 19,C 21,C 23) 173.11 -0.000069 0.04 173.14 83. A(C 20,C 22,C 24) 172.46 0.000122 0.06 172.53 84. A(C 21,C 23,C 25) 173.10 -0.000160 -0.03 173.08 85. A(C 22,C 24,C 27) 172.34 0.000047 0.01 172.34 86. A(C 23,C 25,C 48) 173.71 0.000280 -0.04 173.67 87. A(C 28,C 26,C 48) 173.68 0.000207 -0.06 173.63 88. A(C 24,C 27,C 29) 172.26 -0.000002 0.03 172.29 89. A(C 26,C 28,C 30) 173.14 -0.000190 -0.06 173.08 90. A(C 27,C 29,C 31) 172.32 0.000052 0.00 172.32 91. A(C 15,C 30,C 28) 173.17 -0.000068 -0.02 173.15 92. A(C 29,C 31,C 46) 172.31 0.000033 -0.01 172.30 93. A(C 33,C 32,C 35) 173.50 0.000240 -0.00 173.50 94. A(C 32,C 33,C 34) 173.11 -0.000196 0.04 173.15 95. A(C 33,C 34,C 36) 173.02 -0.000286 0.06 173.08 96. A(C 32,C 35,C 37) 172.91 -0.000147 -0.04 172.87 97. A(C 34,C 36,C 49) 173.64 0.000371 0.01 173.65 98. A(C 35,C 37,C 39) 172.86 -0.000148 0.01 172.87 99. A(C 40,C 38,C 49) 173.58 0.000355 -0.00 173.58 100. A(C 37,C 39,C 41) 172.82 0.000025 -0.03 172.80 101. A(C 38,C 40,C 43) 172.94 -0.000293 0.02 172.96 102. A(C 39,C 41,C 42) 172.63 -0.000011 -0.02 172.60 103. A(C 41,C 42,C 44) 172.55 0.000014 -0.02 172.52 104. A(C 40,C 43,C 45) 172.94 -0.000227 -0.02 172.93 105. A(C 42,C 44,C 46) 172.42 0.000008 -0.02 172.41 106. A(C 43,C 45,C 47) 173.35 0.000269 -0.08 173.27 107. A(C 31,C 46,C 44) 172.38 0.000035 -0.02 172.36 108. A(C 14,C 47,C 45) 172.70 -0.000169 -0.09 172.61 109. L(C 25,C 48,C 26,C 23, 2) 180.00 0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 173.57 0.000054 -0.05 173.52 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 -0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 173.16 0.000130 -0.02 173.14 113. D(C 2,C 1,C 0,C 3) -0.00 -0.000000 0.00 0.00 114. D(C 4,C 2,C 1,C 0) -0.00 -0.000000 0.00 -0.00 115. D(C 5,C 3,C 0,C 1) -0.00 -0.000000 0.00 -0.00 116. D(C 6,C 4,C 2,C 1) -0.00 -0.000000 0.00 0.00 117. D(C 7,C 5,C 3,C 0) -0.00 -0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) -0.00 -0.000000 0.00 -0.00 119. D(C 9,C 7,C 5,C 3) -0.00 -0.000000 0.00 0.00 120. D(C 11,C 8,C 6,C 4) -0.00 -0.000000 0.00 -0.00 121. D(C 10,C 9,C 7,C 5) -0.00 -0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 -0.000000 0.00 -0.00 123. D(C 13,C 11,C 8,C 6) -0.00 0.000000 -0.00 -0.00 124. D(C 14,C 12,C 10,C 9) -0.00 -0.000000 0.00 0.00 125. D(C 15,C 13,C 11,C 8) 0.00 0.000000 -0.00 -0.00 126. D(C 47,C 14,C 12,C 10) -0.00 -0.000000 0.00 -0.00 127. D(C 30,C 15,C 13,C 11) 0.00 0.000000 -0.00 -0.00 128. D(C 18,C 17,C 16,C 19) -0.00 -0.000000 0.00 0.00 129. D(C 20,C 18,C 17,C 16) -0.00 -0.000000 0.00 -0.00 130. D(C 21,C 19,C 16,C 17) -0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) -0.00 -0.000000 0.00 0.00 132. D(C 23,C 21,C 19,C 16) 0.00 0.000000 -0.00 -0.00 133. D(C 24,C 22,C 20,C 18) -0.00 -0.000000 0.00 0.00 134. D(C 25,C 23,C 21,C 19) 0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 0.00 0.00 136. D(C 48,C 25,C 23,C 21) 0.00 0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 0.000000 -0.00 -0.00 138. D(C 29,C 27,C 24,C 22) -0.00 -0.000000 0.00 0.00 139. D(C 30,C 28,C 26,C 48) 0.00 0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 0.00 0.00 141. D(C 15,C 30,C 28,C 26) 0.00 0.000000 -0.00 -0.00 142. D(C 28,C 30,C 15,C 13) 0.00 0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) -0.00 -0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) 0.00 0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) 0.00 0.000000 -0.00 -0.00 146. D(C 37,C 35,C 32,C 33) 0.00 0.000000 -0.00 -0.00 147. D(C 49,C 36,C 34,C 33) 0.00 0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) 0.00 0.000000 -0.00 -0.00 149. D(C 40,C 38,C 36,C 34) 0.00 0.000000 -0.00 -0.00 150. D(C 41,C 39,C 37,C 35) -0.00 0.000000 -0.00 -0.00 151. D(C 43,C 40,C 38,C 49) 0.00 0.000000 -0.00 -0.00 152. D(C 42,C 41,C 39,C 37) -0.00 -0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) -0.00 -0.000000 0.00 -0.00 154. D(C 45,C 43,C 40,C 38) 0.00 0.000000 -0.00 -0.00 155. D(C 46,C 44,C 42,C 41) -0.00 -0.000000 0.00 0.00 156. D(C 47,C 45,C 43,C 40) 0.00 0.000000 -0.00 -0.00 157. D(C 31,C 46,C 44,C 42) -0.00 -0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 0.00 0.00 159. D(C 14,C 47,C 45,C 43) -0.00 0.000000 -0.00 -0.00 160. D(C 45,C 47,C 14,C 12) -0.00 0.000000 0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.319 %) Internal coordinates : 0.000 s ( 0.648 %) B/P matrices and projection : 0.005 s (49.915 %) Hessian update/contruction : 0.001 s ( 5.537 %) Making the step : 0.002 s (23.018 %) Converting the step to Cartesian: 0.000 s ( 2.933 %) Storing new data : 0.000 s ( 0.393 %) Checking convergence : 0.000 s ( 1.041 %) Final printing : 0.002 s (16.196 %) Total time : 0.009 s Time for energy+gradient : 130.600 s Time for complete geometry iter : 143.795 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.624195 10.351426 -0.000001 C -1.887842 10.178371 -0.000002 C -3.118187 9.841177 -0.000003 C 0.651561 10.358109 0.000000 C -4.293222 9.345102 -0.000003 C 1.916710 10.196063 0.000001 C -5.394262 8.700670 -0.000004 C 3.149263 9.866980 0.000002 C -6.402454 7.919398 -0.000004 C 4.327203 9.377761 0.000003 C 5.430700 8.737505 0.000004 C -7.303148 7.015988 -0.000004 C 6.440664 7.958482 0.000004 C -8.082509 6.006269 -0.000004 C 7.342533 7.056232 0.000004 C -8.730488 4.907514 -0.000003 C -8.111405 -6.043871 0.000004 C -7.335099 -7.055969 0.000004 C -6.436256 -7.961254 0.000004 C -8.754700 -4.942336 0.000004 C -5.428324 -8.742908 0.000003 C -9.257730 -3.770132 0.000003 C -4.326185 -9.385504 0.000003 C -9.617138 -2.546396 0.000003 C -3.150165 -9.879165 0.000002 C -9.826413 -1.288104 0.000002 C -9.820732 1.258790 -0.000001 C -1.918547 -10.211789 0.000001 C -9.604970 2.515965 -0.000002 C -0.653728 -10.376104 0.000000 C -9.239280 3.737825 -0.000003 C 0.622058 -10.370011 -0.000001 C 8.709708 -4.893266 -0.000003 C 9.227645 -3.727448 -0.000003 C 9.602737 -2.508240 -0.000002 C 8.063137 -5.992823 -0.000004 C 9.828259 -1.252632 -0.000001 C 7.285096 -7.003567 -0.000004 C 9.846261 1.293975 0.000001 C 6.387480 -7.910032 -0.000004 C 9.636906 2.552395 0.000002 C 5.383439 -8.696613 -0.000004 C 4.286203 -9.347517 -0.000003 C 9.275056 3.775593 0.000003 C 3.113893 -9.849981 -0.000003 C 8.765289 4.945030 0.000004 C 1.885194 -10.193175 -0.000002 C 8.122070 6.046574 0.000004 C -9.895636 -0.014491 0.000001 C 9.913551 0.020132 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.179557 19.561361 -0.000002 1 C 6.0000 0 12.011 -3.567504 19.234334 -0.000004 2 C 6.0000 0 12.011 -5.892520 18.597130 -0.000005 3 C 6.0000 0 12.011 1.231272 19.573990 0.000000 4 C 6.0000 0 12.011 -8.113013 17.659683 -0.000006 5 C 6.0000 0 12.011 3.622057 19.267766 0.000002 6 C 6.0000 0 12.011 -10.193679 16.441883 -0.000007 7 C 6.0000 0 12.011 5.951245 18.645890 0.000004 8 C 6.0000 0 12.011 -12.098885 14.965494 -0.000008 9 C 6.0000 0 12.011 8.177228 17.721399 0.000005 10 C 6.0000 0 12.011 10.262536 16.511492 0.000007 11 C 6.0000 0 12.011 -13.800950 13.258296 -0.000008 12 C 6.0000 0 12.011 12.171090 15.039351 0.000008 13 C 6.0000 0 12.011 -15.273729 11.350204 -0.000007 14 C 6.0000 0 12.011 13.875377 13.334346 0.000008 15 C 6.0000 0 12.011 -16.498231 9.273857 -0.000006 16 C 6.0000 0 12.011 -15.328333 -11.421261 0.000008 17 C 6.0000 0 12.011 -13.861329 -13.333849 0.000008 18 C 6.0000 0 12.011 -12.162761 -15.044590 0.000007 19 C 6.0000 0 12.011 -16.543986 -9.339661 0.000007 20 C 6.0000 0 12.011 -10.258045 -16.521701 0.000006 21 C 6.0000 0 12.011 -17.494575 -7.124518 0.000006 22 C 6.0000 0 12.011 -8.175304 -17.736032 0.000005 23 C 6.0000 0 12.011 -18.173757 -4.811991 0.000005 24 C 6.0000 0 12.011 -5.952950 -18.668916 0.000004 25 C 6.0000 0 12.011 -18.569229 -2.434163 0.000003 26 C 6.0000 0 12.011 -18.558494 2.378769 -0.000001 27 C 6.0000 0 12.011 -3.625528 -19.297485 0.000002 28 C 6.0000 0 12.011 -18.150763 4.754485 -0.000003 29 C 6.0000 0 12.011 -1.235367 -19.607995 0.000000 30 C 6.0000 0 12.011 -17.459708 7.063466 -0.000005 31 C 6.0000 0 12.011 1.175519 -19.596482 -0.000002 32 C 6.0000 0 12.011 16.458963 -9.246932 -0.000006 33 C 6.0000 0 12.011 17.437721 -7.043855 -0.000005 34 C 6.0000 0 12.011 18.146543 -4.739887 -0.000004 35 C 6.0000 0 12.011 15.237120 -11.324794 -0.000007 36 C 6.0000 0 12.011 18.572717 -2.367130 -0.000002 37 C 6.0000 0 12.011 13.766836 -13.234823 -0.000007 38 C 6.0000 0 12.011 18.606736 2.445259 0.000003 39 C 6.0000 0 12.011 12.070588 -14.947794 -0.000007 40 C 6.0000 0 12.011 18.211114 4.823328 0.000005 41 C 6.0000 0 12.011 10.173225 -16.434218 -0.000007 42 C 6.0000 0 12.011 8.099750 -17.664248 -0.000006 43 C 6.0000 0 12.011 17.527316 7.134836 0.000006 44 C 6.0000 0 12.011 5.884405 -18.613767 -0.000005 45 C 6.0000 0 12.011 16.563995 9.344752 0.000007 46 C 6.0000 0 12.011 3.562500 -19.262310 -0.000003 47 C 6.0000 0 12.011 15.348488 11.426369 0.000008 48 C 6.0000 0 12.011 -18.700043 -0.027384 0.000001 49 C 6.0000 0 12.011 18.733897 0.038043 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275442120926 0.00000000 0.00000000 C 2 1 0 1.275715269416 172.47168071 0.00000000 C 1 2 3 1.275773006957 172.50205761 0.00000000 C 3 2 1 1.275459334227 172.43792381 0.00000000 C 4 1 2 1.275484698046 172.40086886 0.00000000 C 5 3 2 1.275767920042 172.54830358 0.00000000 C 6 4 1 1.275728360661 172.35012842 0.00000000 C 7 5 3 1.275474991993 172.56723471 0.00000000 C 8 6 4 1.275491172827 172.39488220 0.00000000 C 10 8 6 1.275787150373 172.43141881 0.00000000 C 9 7 5 1.275695245854 172.68667363 0.00000000 C 11 10 8 1.275501365011 172.47820147 0.00000000 C 12 9 7 1.275513875820 172.74936107 0.00000000 C 13 11 10 1.275705177443 172.63229087 0.00000000 C 14 12 9 1.275594337620 172.86640774 0.00000000 C 16 14 12 10.968868935177 146.23500228 0.00000000 C 17 16 14 1.275536233824 145.74636770 0.00000000 C 18 17 16 1.275719637581 172.69370911 0.00000000 C 17 16 14 1.275620879189 27.04940330 179.99992998 C 19 18 17 1.275503618303 172.58907220 0.00000000 C 20 17 16 1.275578437705 172.94081478 0.00000000 C 21 19 18 1.275790226628 172.45043698 0.00000000 C 22 20 17 1.275423624868 173.14165800 0.00000000 C 23 21 19 1.275430360741 172.52723737 0.00000000 C 24 22 20 1.275576160106 173.07541431 0.00000000 C 26 24 22 2.546900179727 170.42941840 0.00000000 C 25 23 21 1.275744235826 172.34203052 0.00000000 C 27 26 24 1.275555453195 170.38933264 0.00000000 C 28 25 23 1.275446864622 172.28858550 0.00000000 C 29 27 26 1.275410707687 173.07653721 0.00000000 C 30 28 25 1.275800540094 172.32444202 0.00000000 C 32 30 28 9.767539729623 146.16878290 0.00000000 C 33 32 30 1.275691883853 148.05890966 0.00000000 C 34 33 32 1.275602394209 173.14658369 0.00000000 C 33 32 30 1.275570535825 25.43840339 180.00001982 C 35 34 33 1.275701057296 173.08172760 0.00000000 C 36 33 32 1.275519814302 172.86875599 0.00000000 C 37 35 34 2.546670266673 170.22263028 0.00000000 C 38 36 33 1.275693198916 172.86905008 0.00000000 C 39 37 35 1.275715709223 170.14960324 0.00000000 C 40 38 36 1.275464245005 172.79466591 0.00000000 C 42 40 38 1.275775328427 172.60161985 0.00000000 C 41 39 37 1.275596936944 172.96594451 0.00000000 C 43 42 40 1.275453240093 172.52312522 0.00000000 C 44 41 39 1.275713994534 172.92663547 0.00000000 C 32 30 28 1.275454172738 172.30412806 0.00000000 C 15 13 11 1.275573401201 172.68308119 0.00000000 C 27 26 24 1.275482320246 3.23891488 180.00000000 C 37 35 34 1.275617810675 173.65149374 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.410236308218 0.00000000 0.00000000 C 2 1 0 2.410752484058 172.47168071 0.00000000 C 1 2 3 2.410861592198 172.50205761 0.00000000 C 3 2 1 2.410268836643 172.43792381 0.00000000 C 4 1 2 2.410316767314 172.40086886 0.00000000 C 5 3 2 2.410851979321 172.54830358 0.00000000 C 6 4 1 2.410777222926 172.35012842 0.00000000 C 7 5 3 2.410298425532 172.56723471 0.00000000 C 8 6 4 2.410329002877 172.39488220 0.00000000 C 10 8 6 2.410888319382 172.43141881 0.00000000 C 9 7 5 2.410714645010 172.68667363 0.00000000 C 11 10 8 2.410348263314 172.47820147 0.00000000 C 12 9 7 2.410371905316 172.74936107 0.00000000 C 13 11 10 2.410733412993 172.63229087 0.00000000 C 14 12 9 2.410523956083 172.86640774 0.00000000 C 16 14 12 20.728158286361 146.23500228 0.00000000 C 17 16 14 2.410414155820 145.74636770 0.00000000 C 18 17 16 2.410760738693 172.69370911 0.00000000 C 17 16 14 2.410574112380 27.04940330 179.99992998 C 19 18 17 2.410352521419 172.58907220 0.00000000 C 20 17 16 2.410493909598 172.94081478 0.00000000 C 21 19 18 2.410894132661 172.45043698 0.00000000 C 22 20 17 2.410201355734 173.14165800 0.00000000 C 23 21 19 2.410214084689 172.52723737 0.00000000 C 24 22 20 2.410489605560 173.07541431 0.00000000 C 26 24 22 4.812943830120 170.42941840 0.00000000 C 25 23 21 2.410807222639 172.34203052 0.00000000 C 27 26 24 2.410450475167 170.38933264 0.00000000 C 28 25 23 2.410245272505 172.28858550 0.00000000 C 29 27 26 2.410176945799 173.07653721 0.00000000 C 30 28 25 2.410913622287 172.32444202 0.00000000 C 32 30 28 18.457975091183 146.16878290 0.00000000 C 33 32 30 2.410708291749 148.05890966 0.00000000 C 34 33 32 2.410539180828 173.14658369 0.00000000 C 33 32 30 2.410478977209 25.43840339 180.00001982 C 35 34 33 2.410725627044 173.08172760 0.00000000 C 36 33 32 2.410383127421 172.86875599 0.00000000 C 37 35 34 4.812509357413 170.22263028 0.00000000 C 38 36 33 2.410710776858 172.86905008 0.00000000 C 39 37 35 2.410753315172 170.14960324 0.00000000 C 40 38 36 2.410278116668 172.79466591 0.00000000 C 42 40 38 2.410865979141 172.60161985 0.00000000 C 41 39 37 2.410528868093 172.96594451 0.00000000 C 43 42 40 2.410257320398 172.52312522 0.00000000 C 44 41 39 2.410750074881 172.92663547 0.00000000 C 32 30 28 2.410259082843 172.30412806 0.00000000 C 15 13 11 2.410484391985 172.68308119 0.00000000 C 27 26 24 2.410312273924 3.23891488 180.00000000 C 37 35 34 2.410568313728 173.65149374 0.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27295 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66592 la=0 lb=0: 7784 shell pairs la=1 lb=0: 10802 shell pairs la=1 lb=1: 3859 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.57 MB left = 7457.43 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.378899519451 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.969e-10 Time for diagonalization ... 0.183 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.578e-06 Time for construction of square roots ... 0.157 sec Total time needed ... 0.354 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303119 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 10.8 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5384920130873070 0.00e+00 1.31e-04 2.60e-04 3.84e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.033) - skipping pre-diagonalization Will do a full diagonalization *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -1903.5385879563064009 -9.59e-05 3.89e-04 7.39e-04 2.71e-03 2.5 *** Restarting incremental Fock matrix formation *** 3 -1903.5388170809601434 -2.29e-04 8.45e-05 2.72e-04 3.34e-05 1.1 4 -1903.5388164351579690 6.46e-07 3.01e-05 8.90e-05 9.63e-05 1.2 5 -1903.5388172851980926 -8.50e-07 3.21e-05 1.07e-04 1.54e-05 1.1 6 -1903.5388172232496800 6.19e-08 1.44e-05 6.92e-05 2.49e-05 1.2 7 -1903.5388173316559914 -1.08e-07 1.15e-05 3.44e-05 7.63e-06 1.9 8 -1903.5388173191831811 1.25e-08 5.81e-06 1.97e-05 1.44e-05 1.5 9 -1903.5388173369547076 -1.78e-08 3.89e-06 1.42e-05 2.32e-06 2.2 10 -1903.5388173347164411 2.24e-09 2.22e-06 9.14e-06 4.31e-06 1.4 11 -1903.5388173375422411 -2.83e-09 1.39e-06 4.74e-06 7.32e-07 1.4 12 -1903.5388173371884477 3.54e-10 8.08e-07 2.77e-06 2.00e-06 1.5 13 -1903.5388173376259147 -4.37e-10 4.43e-07 1.70e-06 2.90e-07 1.5 14 -1903.5388173376104533 1.55e-11 2.25e-07 9.71e-07 3.82e-07 1.5 15 -1903.5388173376404666 -3.00e-11 2.12e-07 6.98e-07 1.02e-07 1.7 16 -1903.5388173376359191 4.55e-12 1.02e-07 3.66e-07 1.99e-07 1.9 17 -1903.5388173376413761 -5.46e-12 1.18e-07 3.55e-07 5.84e-08 1.7 18 -1903.5388173376441046 -2.73e-12 5.63e-08 2.05e-07 6.05e-08 6.0 19 -1903.5388173376322811 1.18e-11 7.68e-08 1.77e-07 1.91e-08 3.7 20 -1903.5388173376377381 -5.46e-12 3.74e-08 1.07e-07 3.62e-08 1.8 21 -1903.5388173376422856 -4.55e-12 4.37e-08 8.15e-08 1.40e-08 1.9 22 -1903.5388173376459235 -3.64e-12 2.46e-08 4.16e-08 1.55e-08 1.9 *** Restarting incremental Fock matrix formation *** 23 -1903.5388173376450140 9.09e-13 1.51e-08 3.34e-08 3.94e-09 2.0 24 -1903.5388173376468330 -1.82e-12 7.32e-09 1.34e-08 3.37e-09 2.0 25 -1903.5388173376513805 -4.55e-12 8.04e-09 1.39e-08 3.88e-09 2.2 26 -1903.5388173376459235 5.46e-12 5.12e-09 1.18e-08 3.11e-09 2.1 27 -1903.5388173376468330 -9.09e-13 5.68e-09 1.24e-08 2.21e-09 10.5 28 -1903.5388173376477425 -9.09e-13 1.78e-09 3.88e-09 1.54e-09 2.2 29 -1903.5388173376404666 7.28e-12 2.07e-10 3.03e-10 1.00e-09 2.3 30 -1903.5388173376504710 -1.00e-11 0.00e+00 0.00e+00 9.97e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 31 -1903.5388173376504710 0.00e+00 0.00e+00 0.00e+00 9.97e-10 1.1 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 31 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53881733765047 Eh -51797.92458 eV Components: Nuclear Repulsion : 3013.37889951945090 Eh 81998.20856 eV Electronic Energy : -4916.91771685710137 Eh -133796.13314 eV One Electron Energy: -8543.67875185874436 Eh -232485.31816 eV Two Electron Energy: 3626.76103500164299 Eh 98689.18502 eV Virial components: Potential Energy : -3799.21071067176945 Eh -103381.77927 eV Kinetic Energy : 1895.67189333411920 Eh 51583.85469 eV Virial Ratio : 2.00414993967637 DFT components: N(Alpha) : 149.999999550396 electrons N(Beta) : 149.999999550396 electrons N(Total) : 299.999999100793 electrons E(X) : -259.522641543778 Eh E(C) : -9.788047376060 Eh E(XC) : -269.310688919838 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.7086e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9720e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 18 sec Finished LeanSCF after 78.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.6 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019111821 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604627 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555324531798 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001777 0.000025152 -0.000000000 2 C : -0.000005047 0.000024633 -0.000000000 3 C : -0.000008192 0.000023687 -0.000000000 4 C : 0.000001560 0.000025269 -0.000000000 5 C : -0.000011130 0.000022274 -0.000000000 6 C : 0.000004890 0.000024900 0.000000000 7 C : -0.000013813 0.000020480 -0.000000000 8 C : 0.000008128 0.000023994 0.000000000 9 C : -0.000016145 0.000018330 -0.000000000 10 C : 0.000011167 0.000022595 0.000000000 11 C : 0.000013917 0.000020761 0.000000000 12 C : -0.000018109 0.000015933 -0.000000000 13 C : 0.000016312 0.000018546 0.000000000 14 C : -0.000019662 0.000013335 -0.000000000 15 C : 0.000018303 0.000016088 0.000000000 16 C : -0.000020809 0.000010610 -0.000000000 17 C : -0.000019868 -0.000013368 0.000000000 18 C : -0.000018322 -0.000016042 0.000000000 19 C : -0.000016349 -0.000018517 0.000000000 20 C : -0.000020966 -0.000010571 0.000000000 21 C : -0.000013984 -0.000020725 0.000000000 22 C : -0.000021601 -0.000007756 0.000000000 23 C : -0.000011240 -0.000022561 0.000000000 24 C : -0.000021894 -0.000005042 0.000000000 25 C : -0.000008238 -0.000024072 0.000000000 26 C : -0.000021750 -0.000002437 0.000000000 27 C : -0.000021759 0.000002536 -0.000000000 28 C : -0.000004997 -0.000025098 0.000000000 29 C : -0.000021863 0.000005142 -0.000000000 30 C : -0.000001605 -0.000025583 0.000000000 31 C : -0.000021510 0.000007839 -0.000000000 32 C : 0.000001837 -0.000025534 -0.000000000 33 C : 0.000020207 -0.000010396 -0.000000000 34 C : 0.000021144 -0.000007863 -0.000000000 35 C : 0.000021759 -0.000005308 -0.000000000 36 C : 0.000019254 -0.000013065 -0.000000000 37 C : 0.000021955 -0.000002730 -0.000000000 38 C : 0.000017852 -0.000015601 -0.000000000 39 C : 0.000022219 0.000002460 0.000000000 40 C : 0.000016060 -0.000018033 -0.000000000 41 C : 0.000022246 0.000005155 0.000000000 42 C : 0.000013864 -0.000020298 -0.000000000 43 C : 0.000011286 -0.000022242 -0.000000000 44 C : 0.000021800 0.000007894 0.000000000 45 C : 0.000008380 -0.000023818 -0.000000000 46 C : 0.000020903 0.000010624 0.000000000 47 C : 0.000005196 -0.000024928 -0.000000000 48 C : 0.000019879 0.000013460 0.000000000 49 C : -0.000021761 0.000000048 0.000000000 50 C : 0.000022274 -0.000000157 -0.000000000 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001699917 RMS gradient ... 0.0000138798 MAX gradient ... 0.0000255827 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000213151 -0.000088268 0.000000000 2 C : 0.000215976 0.000040230 0.000000000 3 C : -0.000209972 -0.000007447 0.000000000 4 C : 0.000183267 0.000014320 -0.000000001 5 C : 0.000196383 0.000080852 -0.000000000 6 C : -0.000191888 0.000085757 0.000000000 7 C : -0.000174568 -0.000082661 -0.000000000 8 C : 0.000184288 -0.000052406 -0.000000000 9 C : 0.000110932 0.000099042 -0.000000000 10 C : -0.000177120 0.000107509 0.000000000 11 C : 0.000189269 -0.000068579 0.000000000 12 C : -0.000091263 -0.000068058 -0.000000000 13 C : -0.000166866 0.000068622 0.000000001 14 C : -0.000015181 0.000008151 -0.000000000 15 C : 0.000112480 -0.000071486 0.000000000 16 C : 0.000027775 0.000027963 -0.000000000 17 C : -0.000040812 -0.000008267 0.000000000 18 C : -0.000064550 0.000071451 -0.000000000 19 C : 0.000084356 -0.000111920 0.000000000 20 C : 0.000031716 -0.000042950 0.000000000 21 C : -0.000182634 0.000029080 -0.000000001 22 C : -0.000018438 0.000219209 0.000000000 23 C : 0.000268137 -0.000020704 -0.000000000 24 C : -0.000191696 -0.000244969 0.000000001 25 C : -0.000229832 0.000036242 0.000000000 26 C : 0.000248700 0.000112394 0.000000002 27 C : 0.000211982 -0.000084799 -0.000000006 28 C : 0.000203230 -0.000092049 0.000000000 29 C : -0.000185329 0.000230560 -0.000000002 30 C : -0.000214491 0.000030644 -0.000000001 31 C : -0.000010647 -0.000201298 -0.000000000 32 C : 0.000211482 -0.000013465 0.000000000 33 C : -0.000498173 -0.000058527 0.000000000 34 C : 0.000191940 0.000139163 -0.000000001 35 C : 0.000233931 -0.000265895 -0.000000001 36 C : 0.000169232 -0.000131422 -0.000000000 37 C : -0.000329878 0.000185006 -0.000000002 38 C : 0.000127988 0.000077619 0.000000000 39 C : -0.000322402 -0.000180984 0.000000006 40 C : -0.000175133 -0.000078231 -0.000000000 41 C : 0.000222161 0.000251759 0.000000003 42 C : 0.000194363 0.000085584 0.000000000 43 C : -0.000189932 -0.000105276 -0.000000000 44 C : 0.000226940 -0.000123007 0.000000001 45 C : 0.000205557 0.000047214 0.000000000 46 C : -0.000478301 0.000048845 -0.000000000 47 C : -0.000208213 -0.000049436 -0.000000000 48 C : 0.000216621 0.000144390 0.000000001 49 C : 0.000072132 0.000012148 0.000000007 50 C : 0.000239634 -0.000001652 -0.000000007 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000002 0.0000000003 -0.0000577909 Norm of the Cartesian gradient ... 0.0016705715 RMS gradient ... 0.0001364016 MAX gradient ... 0.0004981734 ------- TIMINGS ------- Total SCF gradient time .... 1.292 sec Densities .... 0.027 sec ( 2.1%) One electron gradient .... 0.079 sec ( 6.1%) RI-J Coulomb gradient .... 0.384 sec ( 29.7%) XC gradient .... 0.668 sec ( 51.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555324532 Eh Current gradient norm .... 0.001670571 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.993740406 Lowest eigenvalues of augmented Hessian: -0.000016278 0.000463190 0.004904521 0.010584630 0.011419195 Length of the computed step .... 0.112417631 The final length of the internal step .... 0.112417631 Converting the step to Cartesian space: Initial RMS(Int)= 0.0088873940 Transforming coordinates: Iter 0: RMS(Cart)= 0.0157588755 RMS(Int)= 0.0088877408 done Storing new coordinates .... done The predicted energy change is .... -0.000008242 Previously predicted energy change .... -0.000006911 Actually observed energy change .... -0.000010228 Ratio of predicted to observed change .... 1.479955961 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000102284 0.0000050000 NO RMS gradient 0.0001035460 0.0001000000 NO MAX gradient 0.0004022004 0.0003000000 NO RMS step 0.0088873940 0.0020000000 NO MAX step 0.0669313590 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0354 Max(Angles) 0.12 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2754 -0.000020 -0.0002 1.2753 2. B(C 2,C 1) 1.2757 0.000197 0.0003 1.2760 3. B(C 3,C 0) 1.2758 0.000191 0.0004 1.2762 4. B(C 4,C 2) 1.2755 -0.000006 -0.0001 1.2754 5. B(C 5,C 3) 1.2755 0.000003 -0.0001 1.2753 6. B(C 6,C 4) 1.2758 0.000206 0.0001 1.2758 7. B(C 7,C 5) 1.2757 0.000206 0.0004 1.2761 8. B(C 8,C 6) 1.2755 0.000013 0.0001 1.2755 9. B(C 9,C 7) 1.2755 0.000014 -0.0001 1.2754 10. B(C 10,C 9) 1.2758 0.000221 0.0002 1.2760 11. B(C 11,C 8) 1.2757 0.000162 -0.0002 1.2755 12. B(C 12,C 10) 1.2755 0.000027 0.0001 1.2756 13. B(C 13,C 11) 1.2755 0.000049 0.0002 1.2757 14. B(C 14,C 12) 1.2757 0.000197 -0.0001 1.2756 15. B(C 15,C 13) 1.2756 0.000048 -0.0003 1.2753 16. B(C 17,C 16) 1.2755 0.000072 0.0002 1.2757 17. B(C 18,C 17) 1.2757 0.000169 -0.0001 1.2756 18. B(C 19,C 16) 1.2756 0.000057 -0.0003 1.2753 19. B(C 20,C 18) 1.2755 0.000033 0.0001 1.2756 20. B(C 21,C 19) 1.2756 0.000110 0.0002 1.2758 21. B(C 22,C 20) 1.2758 0.000206 0.0001 1.2759 22. B(C 22,C 0) 20.0811 0.000016 -0.0354 20.0457 23. B(C 23,C 21) 1.2754 -0.000106 -0.0002 1.2752 24. B(C 24,C 22) 1.2754 -0.000022 -0.0001 1.2754 25. B(C 25,C 23) 1.2756 0.000098 0.0001 1.2757 26. B(C 27,C 24) 1.2757 0.000202 0.0003 1.2760 27. B(C 28,C 26) 1.2756 0.000077 0.0001 1.2756 28. B(C 29,C 27) 1.2754 -0.000016 -0.0002 1.2753 29. B(C 30,C 28) 1.2754 -0.000112 -0.0003 1.2751 30. B(C 30,C 15) 1.2756 0.000086 0.0002 1.2757 31. B(C 31,C 29) 1.2758 0.000200 0.0004 1.2762 32. B(C 32,C 22) 13.7882 -0.000070 -0.0004 13.7878 33. B(C 32,C 0) 17.8752 0.000041 -0.0100 17.8652 34. B(C 33,C 32) 1.2757 0.000100 0.0002 1.2759 35. B(C 34,C 33) 1.2756 -0.000113 0.0001 1.2757 36. B(C 35,C 32) 1.2756 0.000062 -0.0004 1.2752 37. B(C 36,C 34) 1.2757 0.000100 0.0001 1.2758 38. B(C 37,C 35) 1.2755 0.000036 0.0001 1.2757 39. B(C 39,C 37) 1.2757 0.000183 -0.0001 1.2756 40. B(C 40,C 38) 1.2757 0.000102 0.0001 1.2758 41. B(C 41,C 39) 1.2755 0.000001 0.0000 1.2755 42. B(C 42,C 41) 1.2758 0.000209 0.0002 1.2760 43. B(C 43,C 40) 1.2756 -0.000105 0.0001 1.2757 44. B(C 44,C 42) 1.2755 -0.000008 -0.0001 1.2753 45. B(C 45,C 32) 9.8385 0.000165 -0.0016 9.8369 46. B(C 45,C 22) 19.4101 0.000064 -0.0071 19.4030 47. B(C 45,C 0) 10.8347 -0.000057 0.0048 10.8395 48. B(C 45,C 43) 1.2757 0.000106 0.0003 1.2760 49. B(C 46,C 44) 1.2757 0.000202 0.0004 1.2761 50. B(C 46,C 31) 1.2755 -0.000012 -0.0002 1.2753 51. B(C 47,C 45) 1.2756 0.000077 -0.0003 1.2753 52. B(C 47,C 14) 1.2756 0.000065 0.0002 1.2758 53. B(C 48,C 45) 19.3087 -0.000070 0.0323 19.3410 54. B(C 48,C 32) 19.2344 -0.000103 0.0318 19.2662 55. B(C 48,C 22) 10.9011 -0.000020 0.0043 10.9055 56. B(C 48,C 0) 13.9073 -0.000056 -0.0049 13.9024 57. B(C 48,C 26) 1.2755 0.000022 -0.0001 1.2753 58. B(C 48,C 25) 1.2755 0.000019 -0.0001 1.2754 59. B(C 49,C 38) 1.2756 -0.000038 -0.0002 1.2755 60. B(C 49,C 36) 1.2756 -0.000037 -0.0001 1.2755 61. A(C 1,C 0,C 3) 172.50 0.000133 0.08 172.58 62. A(C 0,C 1,C 2) 172.47 0.000083 0.02 172.49 63. A(C 1,C 2,C 4) 172.44 -0.000004 0.04 172.48 64. A(C 0,C 3,C 5) 172.40 0.000024 0.04 172.44 65. A(C 2,C 4,C 6) 172.55 0.000027 0.01 172.56 66. A(C 3,C 5,C 7) 172.35 -0.000054 0.07 172.42 67. A(C 4,C 6,C 8) 172.57 -0.000010 0.00 172.57 68. A(C 5,C 7,C 9) 172.39 -0.000052 0.05 172.44 69. A(C 6,C 8,C 11) 172.69 -0.000012 -0.01 172.68 70. A(C 7,C 9,C 10) 172.43 -0.000063 0.03 172.46 71. A(C 9,C 10,C 12) 172.48 -0.000067 0.02 172.50 72. A(C 8,C 11,C 13) 172.75 -0.000038 -0.02 172.73 73. A(C 10,C 12,C 14) 172.63 0.000006 -0.02 172.62 74. A(C 11,C 13,C 15) 172.87 -0.000039 -0.02 172.85 75. A(C 12,C 14,C 47) 172.68 -0.000097 0.03 172.71 76. A(C 13,C 15,C 30) 172.98 -0.000014 -0.05 172.93 77. A(C 17,C 16,C 19) 172.80 -0.000071 0.05 172.85 78. A(C 16,C 17,C 18) 172.69 -0.000040 0.05 172.74 79. A(C 17,C 18,C 20) 172.59 -0.000042 0.07 172.66 80. A(C 16,C 19,C 21) 172.94 -0.000029 0.01 172.96 81. A(C 18,C 20,C 22) 172.45 -0.000008 0.03 172.48 82. A(C 19,C 21,C 23) 173.14 -0.000034 0.04 173.18 83. A(C 20,C 22,C 24) 172.53 0.000176 0.04 172.57 84. A(C 21,C 23,C 25) 173.08 -0.000176 -0.00 173.07 85. A(C 22,C 24,C 27) 172.34 0.000047 0.00 172.35 86. A(C 23,C 25,C 48) 173.67 0.000266 -0.11 173.56 87. A(C 28,C 26,C 48) 173.63 0.000206 -0.11 173.52 88. A(C 24,C 27,C 29) 172.29 -0.000013 0.04 172.32 89. A(C 26,C 28,C 30) 173.08 -0.000200 -0.03 173.05 90. A(C 27,C 29,C 31) 172.32 0.000018 0.00 172.32 91. A(C 15,C 30,C 28) 173.15 -0.000037 -0.01 173.15 92. A(C 29,C 31,C 46) 172.30 -0.000022 -0.00 172.30 93. A(C 33,C 32,C 35) 173.50 0.000346 -0.04 173.46 94. A(C 32,C 33,C 34) 173.15 -0.000119 0.06 173.20 95. A(C 33,C 34,C 36) 173.08 -0.000266 0.08 173.16 96. A(C 32,C 35,C 37) 172.87 -0.000122 -0.00 172.86 97. A(C 34,C 36,C 49) 173.65 0.000290 -0.09 173.56 98. A(C 35,C 37,C 39) 172.87 -0.000088 0.04 172.91 99. A(C 40,C 38,C 49) 173.58 0.000284 -0.10 173.48 100. A(C 37,C 39,C 41) 172.79 0.000022 -0.02 172.77 101. A(C 38,C 40,C 43) 172.97 -0.000254 0.05 173.02 102. A(C 39,C 41,C 42) 172.60 -0.000035 -0.01 172.59 103. A(C 41,C 42,C 44) 172.52 -0.000032 -0.01 172.51 104. A(C 40,C 43,C 45) 172.93 -0.000133 0.01 172.94 105. A(C 42,C 44,C 46) 172.41 -0.000040 -0.01 172.40 106. A(C 43,C 45,C 47) 173.27 0.000402 -0.12 173.15 107. A(C 31,C 46,C 44) 172.36 -0.000023 -0.01 172.35 108. A(C 14,C 47,C 45) 172.61 -0.000151 -0.04 172.57 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 173.52 0.000066 -0.09 173.44 111. L(C 36,C 49,C 38,C 34, 2) 180.00 -0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 173.14 -0.000008 -0.06 173.08 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 -0.00 0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00 115. D(C 5,C 3,C 0,C 1) 0.00 0.000000 -0.00 0.00 116. D(C 6,C 4,C 2,C 1) 0.00 0.000000 -0.00 -0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 -0.00 -0.00 118. D(C 8,C 6,C 4,C 2) 0.00 0.000000 0.00 0.00 119. D(C 9,C 7,C 5,C 3) 0.00 0.000000 -0.00 0.00 120. D(C 11,C 8,C 6,C 4) 0.00 0.000000 -0.00 0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 -0.00 -0.00 122. D(C 12,C 10,C 9,C 7) 0.00 0.000000 -0.00 0.00 123. D(C 13,C 11,C 8,C 6) 0.00 -0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 -0.00 0.00 125. D(C 15,C 13,C 11,C 8) 0.00 -0.000000 0.00 0.00 126. D(C 47,C 14,C 12,C 10) 0.00 0.000000 0.00 0.00 127. D(C 30,C 15,C 13,C 11) 0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 0.000000 -0.00 -0.00 129. D(C 20,C 18,C 17,C 16) 0.00 0.000000 -0.00 0.00 130. D(C 21,C 19,C 16,C 17) 0.00 -0.000000 0.00 0.00 131. D(C 22,C 20,C 18,C 17) 0.00 0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) -0.00 -0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) 0.00 0.000000 -0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 -0.000000 0.00 0.00 135. D(C 27,C 24,C 22,C 20) 0.00 0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) -0.00 -0.000000 0.00 0.00 137. D(C 28,C 26,C 25,C 23) -0.00 -0.000000 0.00 0.00 138. D(C 29,C 27,C 24,C 22) 0.00 0.000000 -0.00 0.00 139. D(C 30,C 28,C 26,C 48) -0.00 -0.000000 0.00 0.00 140. D(C 31,C 29,C 27,C 24) 0.00 0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) -0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) -0.00 -0.000000 0.00 0.00 143. D(C 46,C 31,C 29,C 27) 0.00 0.000000 -0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 0.00 0.00 145. D(C 36,C 34,C 33,C 32) -0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 -0.000000 0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 -0.000000 0.00 0.00 148. D(C 39,C 37,C 35,C 32) 0.00 -0.000000 -0.00 -0.00 149. D(C 40,C 38,C 36,C 34) -0.00 -0.000000 0.00 0.00 150. D(C 41,C 39,C 37,C 35) 0.00 0.000000 0.00 0.00 151. D(C 43,C 40,C 38,C 49) -0.00 -0.000000 0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 0.000000 -0.00 -0.00 153. D(C 44,C 42,C 41,C 39) 0.00 0.000000 -0.00 0.00 154. D(C 45,C 43,C 40,C 38) -0.00 -0.000000 0.00 0.00 155. D(C 46,C 44,C 42,C 41) 0.00 0.000000 -0.00 -0.00 156. D(C 47,C 45,C 43,C 40) -0.00 -0.000000 0.00 0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 -0.00 0.00 158. D(C 44,C 46,C 31,C 29) 0.00 0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) 0.00 -0.000000 0.00 0.00 160. D(C 45,C 47,C 14,C 12) 0.00 0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.312 %) Internal coordinates : 0.000 s ( 0.666 %) B/P matrices and projection : 0.005 s (49.178 %) Hessian update/contruction : 0.001 s ( 6.083 %) Making the step : 0.002 s (23.160 %) Converting the step to Cartesian: 0.000 s ( 2.859 %) Storing new data : 0.000 s ( 0.441 %) Checking convergence : 0.000 s ( 1.075 %) Final printing : 0.002 s (16.228 %) Total time : 0.009 s Time for energy+gradient : 140.222 s Time for complete geometry iter : 153.175 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.626877 10.332006 0.000000 C -1.890682 10.161281 0.000001 C -3.122025 9.826762 0.000002 C 0.649297 10.338115 -0.000000 C -4.298479 9.334219 0.000002 C 1.914351 10.176461 -0.000001 C -5.401652 8.693300 0.000003 C 3.147748 9.849074 -0.000002 C -6.412410 7.915249 0.000003 C 4.326743 9.362586 -0.000002 C 5.432219 8.725340 -0.000003 C -7.315816 7.014768 0.000003 C 6.444662 7.949450 -0.000003 C -8.098164 6.007146 0.000003 C 7.349071 7.049823 -0.000003 C -8.748741 4.910291 0.000003 C -8.111366 -6.032142 -0.000003 C -7.332341 -7.042386 -0.000003 C -6.432054 -7.946053 -0.000003 C -8.758374 -4.933123 -0.000003 C -5.423754 -8.727357 -0.000002 C -9.265895 -3.762643 -0.000002 C -4.321628 -9.370189 -0.000002 C -9.630681 -2.540743 -0.000002 C -3.146130 -9.864921 -0.000002 C -9.845461 -1.283292 -0.000001 C -9.844022 1.263218 0.000001 C -1.914566 -10.198856 -0.000001 C -9.627014 2.520236 0.000001 C -0.650167 -10.365204 -0.000000 C -9.259543 3.741289 0.000002 C 0.626023 -10.361188 0.000000 C 8.719188 -4.893496 0.000003 C 9.237608 -3.727631 0.000002 C 9.614308 -2.508794 0.000002 C 8.071622 -5.992054 0.000003 C 9.843252 -1.253706 0.000001 C 7.292310 -7.002000 0.000003 C 9.862911 1.292554 -0.000001 C 6.394350 -7.908020 0.000003 C 9.651506 2.550759 -0.000002 C 5.389658 -8.693806 0.000002 C 4.291607 -9.343717 0.000002 C 9.288729 3.773771 -0.000002 C 3.118782 -9.844716 0.000001 C 8.778199 4.943165 -0.000003 C 1.889270 -10.186341 0.000001 C 8.132139 6.042665 -0.000003 C -9.917773 -0.009988 -0.000000 C 9.930061 0.018840 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.184626 19.524661 0.000001 1 C 6.0000 0 12.011 -3.572870 19.202037 0.000002 2 C 6.0000 0 12.011 -5.899772 18.569888 0.000003 3 C 6.0000 0 12.011 1.226993 19.536206 -0.000000 4 C 6.0000 0 12.011 -8.122947 17.639117 0.000005 5 C 6.0000 0 12.011 3.617599 19.230723 -0.000002 6 C 6.0000 0 12.011 -10.207642 16.427955 0.000005 7 C 6.0000 0 12.011 5.948382 18.612053 -0.000003 8 C 6.0000 0 12.011 -12.117698 14.957653 0.000006 9 C 6.0000 0 12.011 8.176358 17.692724 -0.000004 10 C 6.0000 0 12.011 10.265406 16.488504 -0.000005 11 C 6.0000 0 12.011 -13.824890 13.255990 0.000006 12 C 6.0000 0 12.011 12.178645 15.022283 -0.000006 13 C 6.0000 0 12.011 -15.303312 11.351861 0.000006 14 C 6.0000 0 12.011 13.887731 13.322236 -0.000006 15 C 6.0000 0 12.011 -16.532724 9.279104 0.000005 16 C 6.0000 0 12.011 -15.328260 -11.399097 -0.000005 17 C 6.0000 0 12.011 -13.856116 -13.308181 -0.000005 18 C 6.0000 0 12.011 -12.154821 -15.015863 -0.000005 19 C 6.0000 0 12.011 -16.550927 -9.322252 -0.000005 20 C 6.0000 0 12.011 -10.249410 -16.492314 -0.000005 21 C 6.0000 0 12.011 -17.510004 -7.110365 -0.000004 22 C 6.0000 0 12.011 -8.166693 -17.707091 -0.000004 23 C 6.0000 0 12.011 -18.199350 -4.801308 -0.000003 24 C 6.0000 0 12.011 -5.945324 -18.641999 -0.000003 25 C 6.0000 0 12.011 -18.605225 -2.425071 -0.000002 26 C 6.0000 0 12.011 -18.602505 2.387135 0.000001 27 C 6.0000 0 12.011 -3.618006 -19.273044 -0.000002 28 C 6.0000 0 12.011 -18.192419 4.762557 0.000003 29 C 6.0000 0 12.011 -1.228638 -19.587397 -0.000001 30 C 6.0000 0 12.011 -17.497999 7.070012 0.000004 31 C 6.0000 0 12.011 1.183012 -19.579807 0.000001 32 C 6.0000 0 12.011 16.476878 -9.247367 0.000005 33 C 6.0000 0 12.011 17.456549 -7.044202 0.000005 34 C 6.0000 0 12.011 18.168409 -4.740934 0.000004 35 C 6.0000 0 12.011 15.253154 -11.323342 0.000006 36 C 6.0000 0 12.011 18.601051 -2.369161 0.000002 37 C 6.0000 0 12.011 13.780468 -13.231861 0.000006 38 C 6.0000 0 12.011 18.638201 2.442572 -0.000001 39 C 6.0000 0 12.011 12.083570 -14.943993 0.000005 40 C 6.0000 0 12.011 18.238704 4.820236 -0.000003 41 C 6.0000 0 12.011 10.184977 -16.428912 0.000005 42 C 6.0000 0 12.011 8.109963 -17.657066 0.000004 43 C 6.0000 0 12.011 17.553153 7.131393 -0.000004 44 C 6.0000 0 12.011 5.893644 -18.603817 0.000003 45 C 6.0000 0 12.011 16.588393 9.341227 -0.000005 46 C 6.0000 0 12.011 3.570203 -19.249394 0.000002 47 C 6.0000 0 12.011 15.367515 11.418982 -0.000006 48 C 6.0000 0 12.011 -18.741876 -0.018875 -0.000001 49 C 6.0000 0 12.011 18.765096 0.035602 0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275283580021 0.00000000 0.00000000 C 2 1 0 1.275973651184 172.49468701 0.00000000 C 1 2 3 1.276188489658 172.58087694 0.00000000 C 3 2 1 1.275398890067 172.48124766 0.00000000 C 4 1 2 1.275340801618 172.44367372 0.00000000 C 5 3 2 1.275840297548 172.56182880 0.00000000 C 6 4 1 1.276107854740 172.41654700 0.00000000 C 7 5 3 1.275536699569 172.56768007 0.00000000 C 8 6 4 1.275420581551 172.44301803 0.00000000 C 10 8 6 1.275994162162 172.46140472 0.00000000 C 9 7 5 1.275543169073 172.68088074 0.00000000 C 11 10 8 1.275556965562 172.49614782 0.00000000 C 12 9 7 1.275683853506 172.73390602 0.00000000 C 13 11 10 1.275650462048 172.61682199 0.00000000 C 14 12 9 1.275281274622 172.84657529 0.00000000 C 16 14 12 10.960979958508 145.99300312 0.00000000 C 17 16 14 1.275724348259 145.69684389 0.00000000 C 18 17 16 1.275589691345 172.74411100 0.00000000 C 17 16 14 1.275328173394 27.15230645 180.00005518 C 19 18 17 1.275580408529 172.66377477 0.00000000 C 20 17 16 1.275774600971 172.95571145 0.00000000 C 21 19 18 1.275897877761 172.48238852 0.00000000 C 22 20 17 1.275189951174 173.18084628 0.00000000 C 23 21 19 1.275364978416 172.57126872 0.00000000 C 24 22 20 1.275661813381 173.07045295 0.00000000 C 26 24 22 2.546510155279 170.27470595 0.00000000 C 25 23 21 1.276033299221 172.34601432 0.00000000 C 27 26 24 1.275613026302 170.23754315 0.00000000 C 28 25 23 1.275295085095 172.32416251 0.00000000 C 29 27 26 1.275149031008 173.04587135 0.00000000 C 30 28 25 1.276196563252 172.32471719 0.00000000 C 32 30 28 9.767035308326 146.13759921 0.00000000 C 33 32 30 1.275930748255 148.01576899 0.00000000 C 34 33 32 1.275721922012 173.20150619 0.00000000 C 33 32 30 1.275215236594 25.43923392 179.99997917 C 35 34 33 1.275798238239 173.16328186 0.00000000 C 36 33 32 1.275663043045 172.86291188 0.00000000 C 37 35 34 2.546335689945 170.10451112 0.00000000 C 38 36 33 1.275619737122 172.91116434 0.00000000 C 39 37 35 1.275841982125 170.01984269 0.00000000 C 40 38 36 1.275485930442 172.77348455 0.00000000 C 42 40 38 1.275970066951 172.59082894 0.00000000 C 41 39 37 1.275682443894 173.01605894 0.00000000 C 43 42 40 1.275350490430 172.51050647 0.00000000 C 44 41 39 1.275978833588 172.93681485 0.00000000 C 32 30 28 1.275289651284 172.30001697 0.00000000 C 46 44 41 1.275262741710 173.14666521 0.00000000 C 27 26 24 1.275340109007 3.28282364 179.99999915 C 39 37 35 1.275482426517 3.46017628 179.99999915 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.409936709327 0.00000000 0.00000000 C 2 1 0 2.411240754838 172.49468701 0.00000000 C 1 2 3 2.411646740717 172.58087694 0.00000000 C 3 2 1 2.410154613733 172.48124766 0.00000000 C 4 1 2 2.410044842474 172.44367372 0.00000000 C 5 3 2 2.410988752986 172.56182880 0.00000000 C 6 4 1 2.411494362805 172.41654700 0.00000000 C 7 5 3 2.410415035950 172.56768007 0.00000000 C 8 6 4 2.410195604697 172.44301803 0.00000000 C 10 8 6 2.411279514969 172.46140472 0.00000000 C 9 7 5 2.410427261542 172.68088074 0.00000000 C 11 10 8 2.410453333128 172.49614782 0.00000000 C 12 9 7 2.410693116592 172.73390602 0.00000000 C 13 11 10 2.410630015882 172.61682199 0.00000000 C 14 12 9 2.409932352754 172.84657529 0.00000000 C 16 14 12 20.713250280979 145.99300312 0.00000000 C 17 16 14 2.410769640585 145.69684389 0.00000000 C 18 17 16 2.410515175895 172.74411100 0.00000000 C 17 16 14 2.410020978589 27.15230645 180.00005518 C 19 18 17 2.410497633915 172.66377477 0.00000000 C 20 17 16 2.410864604448 172.95571145 0.00000000 C 21 19 18 2.411097563819 172.48238852 0.00000000 C 22 20 17 2.409759776448 173.18084628 0.00000000 C 23 21 19 2.410090530000 172.57126872 0.00000000 C 24 22 20 2.410651466791 173.07045295 0.00000000 C 26 24 22 4.812206790726 170.27470595 0.00000000 C 25 23 21 2.411353473291 172.34601432 0.00000000 C 27 26 24 2.410559272574 170.23754315 0.00000000 C 28 25 23 2.409958450765 172.32416251 0.00000000 C 29 27 26 2.409682448540 173.04587135 0.00000000 C 30 28 25 2.411661997599 172.32471719 0.00000000 C 32 30 28 18.457021873076 146.13759921 0.00000000 C 33 32 30 2.411159680051 148.01576899 0.00000000 C 34 33 32 2.410765055643 173.20150619 0.00000000 C 33 32 30 2.409807558966 25.43923392 179.99997917 C 35 34 33 2.410909272411 173.16328186 0.00000000 C 36 33 32 2.410653790520 172.86291188 0.00000000 C 37 35 34 4.811877099026 170.10451112 0.00000000 C 38 36 33 2.410571954186 172.91116434 0.00000000 C 39 37 35 2.410991936376 170.01984269 0.00000000 C 40 38 36 2.410319096205 172.77348455 0.00000000 C 42 40 38 2.411233981619 172.59082894 0.00000000 C 41 39 37 2.410690452811 173.01605894 0.00000000 C 43 42 40 2.410063151676 172.51050647 0.00000000 C 44 41 39 2.411250548161 172.93681485 0.00000000 C 32 30 28 2.409948182351 172.30001697 0.00000000 C 46 44 41 2.409897330625 173.14666521 0.00000000 C 27 26 24 2.410043533629 3.28282364 179.99999915 C 39 37 35 2.410312474747 3.46017628 179.99999915 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27299 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66596 la=0 lb=0: 7784 shell pairs la=1 lb=0: 10806 shell pairs la=1 lb=1: 3859 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.57 MB left = 7457.43 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.262290443908 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.674e-10 Time for diagonalization ... 0.182 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.578e-06 Time for construction of square roots ... 0.157 sec Total time needed ... 0.354 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303114 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.4 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5383728631559279 0.00e+00 1.54e-04 3.88e-04 5.25e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.033) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5385077891696710 -1.35e-04 1.38e-04 3.04e-04 3.71e-03 0.700 2.0 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -1903.5386044686301830 -9.67e-05 3.39e-04 7.23e-04 2.60e-03 2.4 *** Restarting incremental Fock matrix formation *** 4 -1903.5388301945031344 -2.26e-04 4.32e-05 1.48e-04 2.57e-05 1.1 5 -1903.5388295063967234 6.88e-07 2.88e-05 1.01e-04 8.68e-05 1.1 6 -1903.5388302978071806 -7.91e-07 1.46e-05 8.88e-05 9.14e-06 1.5 7 -1903.5388302340461451 6.38e-08 1.07e-05 6.85e-05 1.91e-05 1.3 8 -1903.5388303155832546 -8.15e-08 3.91e-06 1.83e-05 3.10e-06 1.2 9 -1903.5388303112304129 4.35e-09 2.71e-06 1.21e-05 6.81e-06 1.3 10 -1903.5388303167856066 -5.56e-09 1.77e-06 8.90e-06 1.87e-06 1.3 11 -1903.5388303156705661 1.12e-09 1.29e-06 5.96e-06 4.12e-06 1.4 12 -1903.5388303170493600 -1.38e-09 6.64e-07 2.63e-06 4.39e-07 1.4 13 -1903.5388303169147548 1.35e-10 4.60e-07 1.67e-06 8.09e-07 1.4 14 -1903.5388303170857398 -1.71e-10 1.96e-07 7.35e-07 1.48e-07 1.5 15 -1903.5388303170821018 3.64e-12 1.29e-07 5.39e-07 2.21e-07 1.5 16 -1903.5388303170884683 -6.37e-12 9.72e-08 3.69e-07 5.86e-08 1.6 17 -1903.5388303170839208 4.55e-12 5.63e-08 2.42e-07 1.28e-07 1.7 18 -1903.5388303170966537 -1.27e-11 5.86e-08 1.44e-07 2.86e-08 1.7 19 -1903.5388303170884683 8.19e-12 3.05e-08 9.15e-08 2.92e-08 1.7 20 -1903.5388303170875588 9.09e-13 4.52e-08 8.09e-08 9.74e-09 1.8 21 -1903.5388303170857398 1.82e-12 2.14e-08 4.92e-08 1.51e-08 1.8 22 -1903.5388303170893778 -3.64e-12 1.90e-08 5.12e-08 3.98e-09 1.9 23 -1903.5388303170930158 -3.64e-12 1.02e-08 1.95e-08 4.45e-09 1.9 *** Restarting incremental Fock matrix formation *** 24 -1903.5388303170793733 1.36e-11 3.55e-09 6.91e-09 2.85e-09 2.1 25 -1903.5388303170893778 -1.00e-11 1.74e-09 2.77e-09 4.30e-09 2.0 26 -1903.5388303170875588 1.82e-12 4.80e-10 7.30e-10 1.13e-09 2.1 27 -1903.5388303170839208 3.64e-12 1.22e-09 2.02e-09 1.18e-09 3.1 28 -1903.5388303170830113 9.09e-13 8.88e-10 1.48e-09 1.98e-09 2.2 29 -1903.5388303170884683 -5.46e-12 0.00e+00 0.00e+00 9.97e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 30 -1903.5388303170884683 0.00e+00 0.00e+00 0.00e+00 9.97e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 30 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53883031708847 Eh -51797.92493 eV Components: Nuclear Repulsion : 3013.26229044390766 Eh 81995.03547 eV Electronic Energy : -4916.80112076099613 Eh -133792.96040 eV One Electron Energy: -8543.44551806244272 Eh -232478.97155 eV Two Electron Energy: 3626.64439730144659 Eh 98686.01115 eV Virial components: Potential Energy : -3799.20563798973308 Eh -103381.64123 eV Kinetic Energy : 1895.66680767264438 Eh 51583.71630 eV Virial Ratio : 2.00415264043902 DFT components: N(Alpha) : 149.999999555219 electrons N(Beta) : 149.999999555219 electrons N(Total) : 299.999999110437 electrons E(X) : -259.521586122311 Eh E(C) : -9.788007258762 Eh E(XC) : -269.309593381074 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.5955e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9712e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 0 sec Finished LeanSCF after 60.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019111287 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604615 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555336989731 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001733 0.000024971 0.000000000 2 C : -0.000004965 0.000024505 0.000000000 3 C : -0.000008088 0.000023607 0.000000000 4 C : 0.000001554 0.000025084 -0.000000000 5 C : -0.000011029 0.000022256 0.000000000 6 C : 0.000004831 0.000024724 -0.000000000 7 C : -0.000013733 0.000020511 0.000000000 8 C : 0.000008032 0.000023865 -0.000000000 9 C : -0.000016096 0.000018397 0.000000000 10 C : 0.000011059 0.000022526 -0.000000000 11 C : 0.000013815 0.000020756 -0.000000000 12 C : -0.000018099 0.000016021 0.000000000 13 C : 0.000016241 0.000018597 -0.000000000 14 C : -0.000019690 0.000013431 0.000000000 15 C : 0.000018280 0.000016163 -0.000000000 16 C : -0.000020878 0.000010710 0.000000000 17 C : -0.000019703 -0.000013347 -0.000000000 18 C : -0.000018159 -0.000015967 -0.000000000 19 C : -0.000016208 -0.000018401 -0.000000000 20 C : -0.000020840 -0.000010617 -0.000000000 21 C : -0.000013893 -0.000020606 -0.000000000 22 C : -0.000021543 -0.000007846 -0.000000000 23 C : -0.000011194 -0.000022447 -0.000000000 24 C : -0.000021958 -0.000005153 -0.000000000 25 C : -0.000008236 -0.000023986 -0.000000000 26 C : -0.000021956 -0.000002529 -0.000000000 27 C : -0.000022012 0.000002560 0.000000000 28 C : -0.000005018 -0.000025031 -0.000000000 29 C : -0.000022034 0.000005207 0.000000000 30 C : -0.000001642 -0.000025555 -0.000000000 31 C : -0.000021614 0.000007926 0.000000000 32 C : 0.000001798 -0.000025538 0.000000000 33 C : 0.000020177 -0.000010414 0.000000000 34 C : 0.000021081 -0.000007884 0.000000000 35 C : 0.000021729 -0.000005332 0.000000000 36 C : 0.000019236 -0.000013065 0.000000000 37 C : 0.000022048 -0.000002758 0.000000000 38 C : 0.000017831 -0.000015597 0.000000000 39 C : 0.000022370 0.000002463 -0.000000000 40 C : 0.000016051 -0.000018057 0.000000000 41 C : 0.000022326 0.000005186 -0.000000000 42 C : 0.000013858 -0.000020333 0.000000000 43 C : 0.000011276 -0.000022284 0.000000000 44 C : 0.000021875 0.000007967 -0.000000000 45 C : 0.000008357 -0.000023859 0.000000000 46 C : 0.000021006 0.000010735 -0.000000000 47 C : 0.000005162 -0.000024957 0.000000000 48 C : 0.000019931 0.000013561 -0.000000000 49 C : -0.000022022 0.000000010 -0.000000000 50 C : 0.000022416 -0.000000175 0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001699571 RMS gradient ... 0.0000138769 MAX gradient ... 0.0000255553 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000755424 -0.000133670 0.000000000 2 C : 0.000550713 0.000148172 -0.000000000 3 C : -0.000474299 -0.000099205 0.000000000 4 C : 0.000692468 0.000027544 0.000000000 5 C : 0.000269265 0.000131307 0.000000000 6 C : -0.000654416 0.000191441 0.000000000 7 C : -0.000182074 -0.000076349 0.000000000 8 C : 0.000588798 -0.000166196 -0.000000000 9 C : -0.000069665 -0.000060332 0.000000001 10 C : -0.000379272 0.000232784 -0.000000000 11 C : 0.000320198 -0.000134473 -0.000000000 12 C : 0.000118881 0.000159035 0.000000000 13 C : -0.000031812 -0.000000898 -0.000000001 14 C : -0.000285282 -0.000412172 0.000000000 15 C : -0.000088727 0.000073032 -0.000000000 16 C : 0.000235688 0.000467748 0.000000001 17 C : -0.000312331 0.000417149 -0.000000000 18 C : 0.000142451 -0.000163347 0.000000000 19 C : -0.000081724 0.000060300 -0.000000000 20 C : 0.000243200 -0.000491024 -0.000000000 21 C : -0.000208800 0.000020531 0.000000000 22 C : -0.000121181 0.000639040 -0.000000000 23 C : 0.000382732 -0.000084999 0.000000000 24 C : -0.000086086 -0.000536794 -0.000000001 25 C : -0.000536960 0.000103902 -0.000000000 26 C : 0.000177418 0.000353008 -0.000000002 27 C : 0.000165373 -0.000288441 0.000000004 28 C : 0.000563598 -0.000164620 0.000000000 29 C : -0.000076933 0.000513481 0.000000002 30 C : -0.000694707 0.000033513 -0.000000000 31 C : -0.000113247 -0.000617293 -0.000000000 32 C : 0.000700115 -0.000008273 0.000000000 33 C : -0.000775864 -0.000742639 0.000000000 34 C : 0.000183895 0.000185430 0.000000001 35 C : 0.000191978 -0.000134638 0.000000000 36 C : 0.000503121 0.000371630 0.000000001 37 C : -0.000226054 0.000478654 0.000000002 38 C : -0.000070273 -0.000064749 -0.000000000 39 C : -0.000223451 -0.000499816 -0.000000005 40 C : -0.000045214 -0.000002515 0.000000000 41 C : 0.000166756 0.000161385 -0.000000002 42 C : 0.000329300 0.000157591 -0.000000000 43 C : -0.000395477 -0.000228412 -0.000000000 44 C : 0.000230834 -0.000206684 -0.000000000 45 C : 0.000602560 0.000167222 0.000000000 46 C : -0.000694697 0.000716071 -0.000000000 47 C : -0.000649632 -0.000167076 -0.000000000 48 C : 0.000546307 -0.000352428 -0.000000001 49 C : 0.000082969 0.000020014 -0.000000005 50 C : 0.000244982 0.000007058 0.000000006 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000002 -0.0000000006 -0.0000476564 Norm of the Cartesian gradient ... 0.0035600058 RMS gradient ... 0.0002906733 MAX gradient ... 0.0007758635 ------- TIMINGS ------- Total SCF gradient time .... 1.304 sec Densities .... 0.031 sec ( 2.3%) One electron gradient .... 0.066 sec ( 5.0%) RI-J Coulomb gradient .... 0.361 sec ( 27.7%) XC gradient .... 0.678 sec ( 52.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555336990 Eh Current gradient norm .... 0.003560006 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.984462274 Lowest eigenvalues of augmented Hessian: -0.000023195 0.000330361 0.003648434 0.009488141 0.010588291 Length of the computed step .... 0.178367641 The final length of the internal step .... 0.178367641 Converting the step to Cartesian space: Initial RMS(Int)= 0.0141012002 Transforming coordinates: Iter 0: RMS(Cart)= 0.0257048803 RMS(Int)= 0.0141025242 done Storing new coordinates .... done The predicted energy change is .... -0.000011966 Previously predicted energy change .... -0.000008242 Actually observed energy change .... -0.000012458 Ratio of predicted to observed change .... 1.511533931 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000124579 0.0000050000 NO RMS gradient 0.0001761537 0.0001000000 NO MAX gradient 0.0006145562 0.0003000000 NO RMS step 0.0141012002 0.0020000000 NO MAX step 0.1019982978 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0540 Max(Angles) 0.21 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2753 -0.000098 -0.0001 1.2752 2. B(C 2,C 1) 1.2760 0.000468 0.0001 1.2761 3. B(C 3,C 0) 1.2762 0.000610 0.0002 1.2764 4. B(C 4,C 2) 1.2754 -0.000015 -0.0000 1.2754 5. B(C 5,C 3) 1.2753 -0.000088 -0.0001 1.2753 6. B(C 6,C 4) 1.2758 0.000284 -0.0000 1.2758 7. B(C 7,C 5) 1.2761 0.000590 0.0002 1.2763 8. B(C 8,C 6) 1.2755 0.000089 0.0001 1.2756 9. B(C 9,C 7) 1.2754 -0.000024 -0.0000 1.2754 10. B(C 10,C 9) 1.2760 0.000419 0.0001 1.2761 11. B(C 11,C 8) 1.2755 -0.000004 -0.0002 1.2753 12. B(C 12,C 10) 1.2756 0.000080 0.0001 1.2756 13. B(C 13,C 11) 1.2757 0.000194 0.0002 1.2758 14. B(C 14,C 12) 1.2757 0.000106 -0.0001 1.2755 15. B(C 15,C 13) 1.2753 -0.000308 -0.0003 1.2750 16. B(C 17,C 16) 1.2757 0.000235 0.0002 1.2759 17. B(C 18,C 17) 1.2756 0.000019 -0.0002 1.2754 18. B(C 19,C 16) 1.2753 -0.000287 -0.0003 1.2751 19. B(C 20,C 18) 1.2756 0.000120 0.0001 1.2757 20. B(C 21,C 19) 1.2758 0.000264 0.0001 1.2759 21. B(C 22,C 20) 1.2759 0.000310 -0.0000 1.2759 22. B(C 22,C 0) 20.0456 0.000009 -0.0540 19.9917 23. B(C 23,C 21) 1.2752 -0.000383 -0.0002 1.2750 24. B(C 24,C 22) 1.2754 -0.000031 -0.0000 1.2753 25. B(C 25,C 23) 1.2757 0.000125 0.0000 1.2757 26. B(C 27,C 24) 1.2760 0.000506 0.0001 1.2762 27. B(C 28,C 26) 1.2756 0.000081 0.0000 1.2757 28. B(C 29,C 27) 1.2753 -0.000081 -0.0001 1.2752 29. B(C 30,C 28) 1.2751 -0.000405 -0.0002 1.2750 30. B(C 30,C 15) 1.2757 0.000218 0.0001 1.2759 31. B(C 31,C 29) 1.2762 0.000615 0.0002 1.2764 32. B(C 32,C 22) 13.7878 -0.000091 0.0040 13.7918 33. B(C 32,C 0) 17.8652 0.000064 -0.0147 17.8505 34. B(C 33,C 32) 1.2759 0.000320 0.0001 1.2760 35. B(C 34,C 33) 1.2757 0.000069 0.0001 1.2758 36. B(C 35,C 32) 1.2752 -0.000395 -0.0003 1.2749 37. B(C 36,C 34) 1.2758 0.000158 -0.0000 1.2758 38. B(C 37,C 35) 1.2757 0.000187 0.0001 1.2758 39. B(C 39,C 37) 1.2756 0.000095 -0.0002 1.2755 40. B(C 40,C 38) 1.2758 0.000175 0.0000 1.2758 41. B(C 41,C 39) 1.2755 0.000058 0.0000 1.2755 42. B(C 42,C 41) 1.2760 0.000417 0.0001 1.2760 43. B(C 43,C 40) 1.2757 0.000051 0.0000 1.2757 44. B(C 44,C 42) 1.2754 -0.000040 -0.0001 1.2753 45. B(C 45,C 32) 9.8368 0.000206 -0.0065 9.8304 46. B(C 45,C 22) 19.4030 0.000085 -0.0121 19.3910 47. B(C 45,C 0) 10.8395 -0.000032 0.0086 10.8481 48. B(C 45,C 43) 1.2760 0.000339 0.0001 1.2761 49. B(C 46,C 44) 1.2761 0.000585 0.0002 1.2763 50. B(C 46,C 31) 1.2753 -0.000086 -0.0001 1.2752 51. B(C 47,C 45) 1.2753 -0.000370 -0.0003 1.2750 52. B(C 47,C 14) 1.2758 0.000218 0.0001 1.2759 53. B(C 48,C 45) 19.3410 -0.000043 0.0512 19.3921 54. B(C 48,C 32) 19.2662 -0.000096 0.0530 19.3191 55. B(C 48,C 22) 10.9055 -0.000004 0.0054 10.9109 56. B(C 48,C 0) 13.9024 -0.000075 -0.0044 13.8980 57. B(C 48,C 26) 1.2753 -0.000183 -0.0001 1.2752 58. B(C 48,C 25) 1.2754 -0.000202 -0.0001 1.2753 59. B(C 49,C 38) 1.2755 -0.000299 -0.0001 1.2753 60. B(C 49,C 36) 1.2755 -0.000290 -0.0001 1.2754 61. A(C 1,C 0,C 3) 172.58 0.000179 0.08 172.66 62. A(C 0,C 1,C 2) 172.49 0.000086 0.02 172.52 63. A(C 1,C 2,C 4) 172.48 0.000021 0.06 172.54 64. A(C 0,C 3,C 5) 172.44 0.000007 0.05 172.50 65. A(C 2,C 4,C 6) 172.56 0.000030 0.02 172.58 66. A(C 3,C 5,C 7) 172.42 -0.000079 0.10 172.51 67. A(C 4,C 6,C 8) 172.57 -0.000009 0.01 172.58 68. A(C 5,C 7,C 9) 172.44 -0.000096 0.07 172.52 69. A(C 6,C 8,C 11) 172.68 -0.000015 0.00 172.68 70. A(C 7,C 9,C 10) 172.46 -0.000128 0.06 172.52 71. A(C 9,C 10,C 12) 172.50 -0.000122 0.04 172.54 72. A(C 8,C 11,C 13) 172.73 -0.000032 -0.01 172.72 73. A(C 10,C 12,C 14) 172.62 -0.000037 -0.01 172.61 74. A(C 11,C 13,C 15) 172.85 -0.000039 -0.02 172.83 75. A(C 12,C 14,C 47) 172.71 -0.000033 0.07 172.78 76. A(C 13,C 15,C 30) 172.93 -0.000019 -0.06 172.87 77. A(C 17,C 16,C 19) 172.85 -0.000042 0.08 172.93 78. A(C 16,C 17,C 18) 172.74 -0.000002 0.07 172.81 79. A(C 17,C 18,C 20) 172.66 0.000000 0.11 172.77 80. A(C 16,C 19,C 21) 172.96 -0.000013 0.01 172.97 81. A(C 18,C 20,C 22) 172.48 0.000003 0.05 172.53 82. A(C 19,C 21,C 23) 173.18 0.000033 0.04 173.22 83. A(C 20,C 22,C 24) 172.57 0.000178 0.05 172.62 84. A(C 21,C 23,C 25) 173.07 -0.000157 0.01 173.08 85. A(C 22,C 24,C 27) 172.35 0.000023 0.01 172.36 86. A(C 23,C 25,C 48) 173.56 0.000188 -0.20 173.36 87. A(C 28,C 26,C 48) 173.52 0.000159 -0.18 173.34 88. A(C 24,C 27,C 29) 172.32 -0.000023 0.06 172.38 89. A(C 26,C 28,C 30) 173.05 -0.000166 -0.02 173.03 90. A(C 27,C 29,C 31) 172.32 -0.000017 0.00 172.33 91. A(C 15,C 30,C 28) 173.15 0.000023 -0.01 173.13 92. A(C 29,C 31,C 46) 172.30 -0.000070 0.01 172.31 93. A(C 33,C 32,C 35) 173.46 0.000357 -0.09 173.37 94. A(C 32,C 33,C 34) 173.20 -0.000009 0.07 173.27 95. A(C 33,C 34,C 36) 173.16 -0.000172 0.11 173.27 96. A(C 32,C 35,C 37) 172.86 -0.000090 0.03 172.90 97. A(C 34,C 36,C 49) 173.56 0.000159 -0.20 173.36 98. A(C 35,C 37,C 39) 172.91 -0.000003 0.08 172.99 99. A(C 40,C 38,C 49) 173.48 0.000166 -0.21 173.27 100. A(C 37,C 39,C 41) 172.77 0.000018 -0.02 172.75 101. A(C 38,C 40,C 43) 173.02 -0.000143 0.07 173.09 102. A(C 39,C 41,C 42) 172.59 -0.000053 0.00 172.59 103. A(C 41,C 42,C 44) 172.51 -0.000063 -0.00 172.51 104. A(C 40,C 43,C 45) 172.94 -0.000005 0.03 172.96 105. A(C 42,C 44,C 46) 172.40 -0.000073 0.00 172.40 106. A(C 43,C 45,C 47) 173.15 0.000427 -0.19 172.96 107. A(C 31,C 46,C 44) 172.35 -0.000070 -0.00 172.35 108. A(C 14,C 47,C 45) 172.57 -0.000122 0.01 172.58 109. L(C 25,C 48,C 26,C 23, 2) 180.00 0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 173.43 0.000021 -0.15 173.29 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 -0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 173.08 -0.000176 -0.11 172.97 113. D(C 2,C 1,C 0,C 3) -0.00 -0.000000 0.00 0.00 114. D(C 4,C 2,C 1,C 0) -0.00 -0.000000 0.00 0.00 115. D(C 5,C 3,C 0,C 1) -0.00 -0.000000 0.00 -0.00 116. D(C 6,C 4,C 2,C 1) -0.00 -0.000000 0.00 0.00 117. D(C 7,C 5,C 3,C 0) -0.00 -0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) -0.00 -0.000000 0.00 -0.00 119. D(C 9,C 7,C 5,C 3) -0.00 -0.000000 0.00 0.00 120. D(C 11,C 8,C 6,C 4) -0.00 -0.000000 0.00 -0.00 121. D(C 10,C 9,C 7,C 5) -0.00 -0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 -0.000000 0.00 -0.00 123. D(C 13,C 11,C 8,C 6) -0.00 0.000000 -0.00 -0.00 124. D(C 14,C 12,C 10,C 9) -0.00 -0.000000 0.00 0.00 125. D(C 15,C 13,C 11,C 8) -0.00 0.000000 -0.00 -0.00 126. D(C 47,C 14,C 12,C 10) -0.00 -0.000000 -0.00 -0.00 127. D(C 30,C 15,C 13,C 11) -0.00 0.000000 -0.00 -0.00 128. D(C 18,C 17,C 16,C 19) -0.00 -0.000000 0.00 -0.00 129. D(C 20,C 18,C 17,C 16) -0.00 -0.000000 0.00 -0.00 130. D(C 21,C 19,C 16,C 17) -0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) -0.00 -0.000000 0.00 0.00 132. D(C 23,C 21,C 19,C 16) -0.00 0.000000 -0.00 -0.00 133. D(C 24,C 22,C 20,C 18) -0.00 -0.000000 0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 0.00 0.00 136. D(C 48,C 25,C 23,C 21) 0.00 0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 0.000000 -0.00 -0.00 138. D(C 29,C 27,C 24,C 22) -0.00 -0.000000 0.00 0.00 139. D(C 30,C 28,C 26,C 48) 0.00 0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 0.00 0.00 141. D(C 15,C 30,C 28,C 26) 0.00 0.000000 -0.00 -0.00 142. D(C 28,C 30,C 15,C 13) 0.00 0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) -0.00 -0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) -0.00 0.000000 -0.00 -0.00 146. D(C 37,C 35,C 32,C 33) -0.00 0.000000 -0.00 -0.00 147. D(C 49,C 36,C 34,C 33) 0.00 0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) -0.00 0.000000 -0.00 -0.00 149. D(C 40,C 38,C 36,C 34) 0.00 0.000000 -0.00 -0.00 150. D(C 41,C 39,C 37,C 35) -0.00 -0.000000 -0.00 -0.00 151. D(C 43,C 40,C 38,C 49) 0.00 0.000000 -0.00 -0.00 152. D(C 42,C 41,C 39,C 37) -0.00 -0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) -0.00 -0.000000 0.00 -0.00 154. D(C 45,C 43,C 40,C 38) 0.00 0.000000 -0.00 -0.00 155. D(C 46,C 44,C 42,C 41) -0.00 -0.000000 0.00 0.00 156. D(C 47,C 45,C 43,C 40) 0.00 0.000000 -0.00 -0.00 157. D(C 31,C 46,C 44,C 42) -0.00 -0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 0.00 0.00 159. D(C 14,C 47,C 45,C 43) -0.00 0.000000 -0.00 -0.00 160. D(C 45,C 47,C 14,C 12) -0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.311 %) Internal coordinates : 0.000 s ( 0.654 %) B/P matrices and projection : 0.005 s (48.955 %) Hessian update/contruction : 0.001 s ( 5.744 %) Making the step : 0.002 s (23.020 %) Converting the step to Cartesian: 0.000 s ( 2.915 %) Storing new data : 0.000 s ( 0.386 %) Checking convergence : 0.000 s ( 1.061 %) Final printing : 0.002 s (16.933 %) Total time : 0.009 s Time for energy+gradient : 122.433 s Time for complete geometry iter : 135.433 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.630796 10.302877 -0.000001 C -1.894961 10.135422 -0.000003 C -3.127397 9.804490 -0.000004 C 0.645631 10.307505 0.000000 C -4.305823 9.316684 -0.000006 C 1.910563 10.145537 0.000002 C -5.411756 8.680616 -0.000007 C 3.144629 9.819850 0.000004 C -6.426105 7.907104 -0.000007 C 4.324904 9.336546 0.000005 C 5.432769 8.703328 0.000006 C -7.333469 7.010901 -0.000007 C 6.448715 7.931918 0.000007 C -8.120345 6.006608 -0.000007 C 7.356932 7.036324 0.000007 C -8.775313 4.912699 -0.000006 C -8.114170 -6.015462 0.000007 C -7.330770 -7.022518 0.000007 C -6.427874 -7.923315 0.000007 C -8.767163 -4.920297 0.000006 C -5.418591 -8.703493 0.000006 C -9.281564 -3.752673 0.000005 C -4.316296 -9.346025 0.000005 C -9.654294 -2.533327 0.000004 C -3.141068 -9.841369 0.000004 C -9.877493 -1.277294 0.000002 C -9.880933 1.268827 -0.000001 C -1.909607 -10.176199 0.000002 C -9.660679 2.525322 -0.000003 C -0.645581 -10.344712 0.000000 C -9.289764 3.745148 -0.000005 C 0.630845 -10.343008 -0.000001 C 8.736624 -4.892295 -0.000006 C 9.257302 -3.727316 -0.000005 C 9.637826 -2.509590 -0.000003 C 8.085453 -5.988367 -0.000007 C 9.873073 -1.255673 -0.000002 C 7.303163 -6.996146 -0.000007 C 9.894095 1.290218 0.000002 C 6.403927 -7.900693 -0.000007 C 9.677503 2.547567 0.000004 C 5.397717 -8.684605 -0.000007 C 4.298408 -9.332499 -0.000006 C 9.311244 3.769580 0.000006 C 3.124671 -9.831230 -0.000004 C 8.797866 4.937878 0.000007 C 1.894330 -10.170613 -0.000003 C 8.145700 6.033439 0.000007 C -9.953871 -0.004318 0.000001 C 9.961793 0.016650 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.192032 19.469615 -0.000003 1 C 6.0000 0 12.011 -3.580958 19.153172 -0.000006 2 C 6.0000 0 12.011 -5.909924 18.527801 -0.000008 3 C 6.0000 0 12.011 1.220065 19.478362 0.000001 4 C 6.0000 0 12.011 -8.136826 17.605980 -0.000011 5 C 6.0000 0 12.011 3.610441 19.172287 0.000004 6 C 6.0000 0 12.011 -10.226737 16.403986 -0.000012 7 C 6.0000 0 12.011 5.942488 18.556827 0.000007 8 C 6.0000 0 12.011 -12.143578 14.942261 -0.000013 9 C 6.0000 0 12.011 8.172885 17.643515 0.000010 10 C 6.0000 0 12.011 10.266445 16.446906 0.000012 11 C 6.0000 0 12.011 -13.858248 13.248682 -0.000013 12 C 6.0000 0 12.011 12.186305 14.989152 0.000013 13 C 6.0000 0 12.011 -15.345229 11.350844 -0.000013 14 C 6.0000 0 12.011 13.902586 13.296726 0.000014 15 C 6.0000 0 12.011 -16.582939 9.283655 -0.000011 16 C 6.0000 0 12.011 -15.333559 -11.367576 0.000013 17 C 6.0000 0 12.011 -13.853148 -13.270635 0.000013 18 C 6.0000 0 12.011 -12.146921 -14.972895 0.000013 19 C 6.0000 0 12.011 -16.567536 -9.298013 0.000012 20 C 6.0000 0 12.011 -10.239653 -16.447218 0.000012 21 C 6.0000 0 12.011 -17.539613 -7.091524 0.000010 22 C 6.0000 0 12.011 -8.156617 -17.661429 0.000010 23 C 6.0000 0 12.011 -18.243971 -4.787294 0.000008 24 C 6.0000 0 12.011 -5.935759 -18.597491 0.000007 25 C 6.0000 0 12.011 -18.665756 -2.413736 0.000005 26 C 6.0000 0 12.011 -18.672258 2.397735 -0.000003 27 C 6.0000 0 12.011 -3.608633 -19.230230 0.000004 28 C 6.0000 0 12.011 -18.256037 4.772168 -0.000006 29 C 6.0000 0 12.011 -1.219972 -19.548672 0.000001 30 C 6.0000 0 12.011 -17.555111 7.077304 -0.000009 31 C 6.0000 0 12.011 1.192124 -19.545453 -0.000002 32 C 6.0000 0 12.011 16.509827 -9.245099 -0.000011 33 C 6.0000 0 12.011 17.493766 -7.043606 -0.000009 34 C 6.0000 0 12.011 18.212852 -4.742438 -0.000006 35 C 6.0000 0 12.011 15.279292 -11.316373 -0.000013 36 C 6.0000 0 12.011 18.657404 -2.372877 -0.000003 37 C 6.0000 0 12.011 13.800978 -13.220800 -0.000013 38 C 6.0000 0 12.011 18.697129 2.438160 0.000004 39 C 6.0000 0 12.011 12.101668 -14.930146 -0.000013 40 C 6.0000 0 12.011 18.287831 4.814204 0.000008 41 C 6.0000 0 12.011 10.200207 -16.411525 -0.000012 42 C 6.0000 0 12.011 8.122814 -17.635868 -0.000011 43 C 6.0000 0 12.011 17.595701 7.123474 0.000010 44 C 6.0000 0 12.011 5.904772 -18.578333 -0.000008 45 C 6.0000 0 12.011 16.625558 9.331238 0.000012 46 C 6.0000 0 12.011 3.579764 -19.219674 -0.000006 47 C 6.0000 0 12.011 15.393141 11.401548 0.000013 48 C 6.0000 0 12.011 -18.810090 -0.008160 0.000001 49 C 6.0000 0 12.011 18.825061 0.031464 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275207468301 0.00000000 0.00000000 C 2 1 0 1.276093605124 172.51517576 0.00000000 C 1 2 3 1.276435194881 172.66215249 0.00000000 C 3 2 1 1.275398550452 172.54345218 0.00000000 C 4 1 2 1.275260188636 172.49550183 0.00000000 C 5 3 2 1.275802047295 172.58200331 0.00000000 C 6 4 1 1.276319169244 172.51264043 0.00000000 C 7 5 3 1.275627004860 172.57694313 0.00000000 C 8 6 4 1.275394941448 172.51578773 0.00000000 C 10 8 6 1.276059962770 172.51744300 0.00000000 C 9 7 5 1.275338864450 172.68259804 0.00000000 C 11 10 8 1.275625301412 172.54136782 0.00000000 C 12 9 7 1.275844288572 172.72460593 0.00000000 C 13 11 10 1.275517671974 172.61044552 0.00000000 C 14 12 9 1.274998193532 172.83150723 0.00000000 C 16 14 12 10.948141713262 145.62721389 0.00000000 C 17 16 14 1.275882492693 145.58237960 0.00000000 C 18 17 16 1.275404618429 172.81304897 0.00000000 C 17 16 14 1.275063528425 27.34340521 179.99988895 C 19 18 17 1.275668559342 172.77080976 0.00000000 C 20 17 16 1.275913079663 172.97054245 0.00000000 C 21 19 18 1.275892680769 172.53397303 0.00000000 C 22 20 17 1.275042094105 173.22129236 0.00000000 C 23 21 19 1.275352860807 172.61669892 0.00000000 C 24 22 20 1.275709874968 173.07901197 0.00000000 C 26 24 22 2.546123118850 170.00105026 0.00000000 C 25 23 21 1.276169794672 172.35604857 0.00000000 C 27 26 24 1.275654133817 169.98005974 0.00000000 C 28 25 23 1.275208323483 172.38271180 0.00000000 C 29 27 26 1.274971144843 173.02948329 0.00000000 C 30 28 25 1.276427524695 172.32998067 0.00000000 C 32 30 28 9.768004952584 146.15769968 0.00000000 C 33 32 30 1.276042376394 148.00063257 0.00000000 C 34 33 32 1.275795116111 173.27149774 0.00000000 C 33 32 30 1.274910312587 25.36686648 180.00003720 C 35 34 33 1.275794055637 173.27236379 0.00000000 C 36 33 32 1.275773171478 172.89392095 0.00000000 C 37 35 34 2.545977861679 169.84735818 0.00000000 C 38 36 33 1.275472480284 172.98912320 0.00000000 C 39 37 35 1.275867454370 169.75305953 0.00000000 C 40 38 36 1.275529632071 172.75256530 0.00000000 C 42 40 38 1.276028090383 172.59237340 0.00000000 C 41 39 37 1.275719703141 173.08942718 0.00000000 C 43 42 40 1.275300625069 172.50743332 0.00000000 C 44 41 39 1.276118345863 172.96262219 0.00000000 C 32 30 28 1.275191437580 172.30678687 0.00000000 C 46 44 41 1.274980439914 172.95726598 0.00000000 C 27 26 24 1.275232372523 3.35626636 179.99999915 C 39 37 35 1.275366566337 3.51587125 179.99999915 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.409792879021 0.00000000 0.00000000 C 2 1 0 2.411467434933 172.51517576 0.00000000 C 1 2 3 2.412112946024 172.66215249 0.00000000 C 3 2 1 2.410153971954 172.54345218 0.00000000 C 4 1 2 2.409892506015 172.49550183 0.00000000 C 5 3 2 2.410916470484 172.58200331 0.00000000 C 6 4 1 2.411893689344 172.51264043 0.00000000 C 7 5 3 2.410585688219 172.57694313 0.00000000 C 8 6 4 2.410147151925 172.51578773 0.00000000 C 10 8 6 2.411403860097 172.51744300 0.00000000 C 9 7 5 2.410041181757 172.68259804 0.00000000 C 11 10 8 2.410582469169 172.54136782 0.00000000 C 12 9 7 2.410996294928 172.72460593 0.00000000 C 13 11 10 2.410379079007 172.61044552 0.00000000 C 14 12 9 2.409397407020 172.83150723 0.00000000 C 16 14 12 20.688989513424 145.62721389 0.00000000 C 17 16 14 2.411068490255 145.58237960 0.00000000 C 18 17 16 2.410165438769 172.81304897 0.00000000 C 17 16 14 2.409520872074 27.34340521 179.99988895 C 19 18 17 2.410664214811 172.77080976 0.00000000 C 20 17 16 2.411126291251 172.97054245 0.00000000 C 21 19 18 2.411087742928 172.53397303 0.00000000 C 22 20 17 2.409480367081 173.22129236 0.00000000 C 23 21 19 2.410067631038 172.61669892 0.00000000 C 24 22 20 2.410742290028 173.07901197 0.00000000 C 26 24 22 4.811475397871 170.00105026 0.00000000 C 25 23 21 2.411611412312 172.35604857 0.00000000 C 27 26 24 2.410636954519 169.98005974 0.00000000 C 28 25 23 2.409794495081 172.38271180 0.00000000 C 29 27 26 2.409346292406 173.02948329 0.00000000 C 30 28 25 2.412098451472 172.32998067 0.00000000 C 32 30 28 18.458854235170 146.15769968 0.00000000 C 33 32 30 2.411370626663 148.00063257 0.00000000 C 34 33 32 2.410903372445 173.27149774 0.00000000 C 33 32 30 2.409231336101 25.36686648 180.00003720 C 35 34 33 2.410901368439 173.27236379 0.00000000 C 36 33 32 2.410861903097 172.89392095 0.00000000 C 37 35 34 4.811200901599 169.84735818 0.00000000 C 38 36 33 2.410293679090 172.98912320 0.00000000 C 39 37 35 2.411040071943 169.75305953 0.00000000 C 40 38 36 2.410401680316 172.75256530 0.00000000 C 42 40 38 2.411343630014 172.59237340 0.00000000 C 41 39 37 2.410760862584 173.08942718 0.00000000 C 43 42 40 2.409968919799 172.50743332 0.00000000 C 44 41 39 2.411514188154 172.96262219 0.00000000 C 32 30 28 2.409762585347 172.30678687 0.00000000 C 46 44 41 2.409363857544 172.95726598 0.00000000 C 27 26 24 2.409839941179 3.35626636 179.99999915 C 39 37 35 2.410093530737 3.51587125 179.99999915 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27333 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66604 la=0 lb=0: 7800 shell pairs la=1 lb=0: 10822 shell pairs la=1 lb=1: 3861 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.59 MB left = 7457.41 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.191153329305 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.078e-10 Time for diagonalization ... 0.182 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.578e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.352 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303128 Total number of batches ... 4753 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.7 sec Maximum memory used throughout the entire GUESS-calculation: 73.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5376982536254218 0.00e+00 2.34e-04 6.30e-04 8.00e-03 0.700 1.6 Warning: op=0 Small HOMO/LUMO gap ( 0.033) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5380373694551963 -3.39e-04 2.11e-04 4.98e-04 5.65e-03 0.700 2.3 ***Turning on AO-DIIS*** 3 -1903.5382803063866959 -2.43e-04 1.53e-04 3.42e-04 3.95e-03 0.700 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -1903.5384504664189080 -1.70e-04 3.65e-04 7.97e-04 2.77e-03 1.9 *** Restarting incremental Fock matrix formation *** 5 -1903.5388478743461746 -3.97e-04 3.27e-05 7.35e-05 4.16e-05 1.1 6 -1903.5388473686534780 5.06e-07 2.12e-05 4.10e-05 1.27e-04 2.3 7 -1903.5388479304428984 -5.62e-07 3.93e-06 1.01e-05 1.76e-06 1.1 8 -1903.5388479303464919 9.64e-11 1.39e-06 3.86e-06 2.42e-06 1.2 9 -1903.5388479311595802 -8.13e-10 1.11e-06 3.81e-06 1.14e-06 1.2 10 -1903.5388479308321621 3.27e-10 6.85e-07 2.33e-06 2.52e-06 1.5 11 -1903.5388479312705385 -4.38e-10 3.71e-07 1.41e-06 3.97e-07 1.3 12 -1903.5388479312405252 3.00e-11 2.24e-07 7.25e-07 9.60e-07 1.3 13 -1903.5388479312814525 -4.09e-11 1.73e-07 5.76e-07 1.67e-07 1.5 14 -1903.5388479312787240 2.73e-12 9.52e-08 3.98e-07 2.19e-07 1.5 15 -1903.5388479312787240 0.00e+00 8.59e-08 2.17e-07 5.06e-08 1.5 ***Energy convergence achieved*** 16 -1903.5388479312759955 2.73e-12 4.47e-08 1.38e-07 1.31e-07 1.9 17 -1903.5388479312869094 -1.09e-11 5.19e-08 9.50e-08 1.24e-08 1.6 18 -1903.5388479312923664 -5.46e-12 2.75e-08 5.54e-08 1.49e-08 1.6 19 -1903.5388479312850905 7.28e-12 2.08e-08 4.13e-08 5.12e-09 2.5 20 -1903.5388479312769050 8.19e-12 1.23e-08 2.24e-08 9.78e-09 1.7 21 -1903.5388479312896379 -1.27e-11 1.19e-08 2.14e-08 2.51e-09 1.8 22 -1903.5388479312832715 6.37e-12 7.15e-09 1.13e-08 3.82e-09 1.8 23 -1903.5388479312923664 -9.09e-12 1.28e-09 1.64e-09 1.65e-09 1.9 24 -1903.5388479312887284 3.64e-12 4.85e-10 7.80e-10 2.08e-09 1.9 *** Restarting incremental Fock matrix formation *** 25 -1903.5388479313005519 -1.18e-11 4.44e-10 7.95e-10 1.05e-09 2.1 26 -1903.5388479312869094 1.36e-11 2.22e-09 4.82e-09 1.06e-09 2.0 27 -1903.5388479312869094 0.00e+00 0.00e+00 0.00e+00 9.97e-10 1.0 ***Energy convergence achieved*** ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 27 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53884793128691 Eh -51797.92541 eV Components: Nuclear Repulsion : 3013.19115332930505 Eh 81993.09973 eV Electronic Energy : -4916.73000126059196 Eh -133791.02514 eV One Electron Energy: -8543.30319664024137 Eh -232475.09879 eV Two Electron Energy: 3626.57319537964941 Eh 98684.07365 eV Virial components: Potential Energy : -3799.20611462754323 Eh -103381.65420 eV Kinetic Energy : 1895.66726669625632 Eh 51583.72879 eV Virial Ratio : 2.00415240658175 DFT components: N(Alpha) : 149.999999548742 electrons N(Beta) : 149.999999548742 electrons N(Total) : 299.999999097485 electrons E(X) : -259.521686003506 Eh E(C) : -9.788009191826 Eh E(XC) : -269.309695195332 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.7668e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9724e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 55 sec Finished LeanSCF after 56.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 57.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019111289 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604609 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555354611367 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 1.5 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001671 0.000024765 -0.000000000 2 C : -0.000004860 0.000024361 -0.000000000 3 C : -0.000007956 0.000023507 -0.000000000 4 C : 0.000001558 0.000024854 0.000000000 5 C : -0.000010897 0.000022222 -0.000000000 6 C : 0.000004768 0.000024481 0.000000000 7 C : -0.000013616 0.000020534 -0.000000000 8 C : 0.000007910 0.000023662 0.000000000 9 C : -0.000016008 0.000018467 -0.000000000 10 C : 0.000010903 0.000022387 0.000000000 11 C : 0.000013647 0.000020691 0.000000000 12 C : -0.000018055 0.000016122 -0.000000000 13 C : 0.000016091 0.000018615 0.000000000 14 C : -0.000019695 0.000013551 -0.000000000 15 C : 0.000018171 0.000016225 0.000000000 16 C : -0.000020942 0.000010850 -0.000000000 17 C : -0.000019472 -0.000013328 0.000000000 18 C : -0.000017925 -0.000015870 0.000000000 19 C : -0.000016003 -0.000018246 0.000000000 20 C : -0.000020673 -0.000010697 0.000000000 21 C : -0.000013758 -0.000020447 0.000000000 22 C : -0.000021484 -0.000007993 0.000000000 23 C : -0.000011123 -0.000022299 0.000000000 24 C : -0.000022081 -0.000005325 0.000000000 25 C : -0.000008217 -0.000023868 0.000000000 26 C : -0.000022312 -0.000002667 0.000000000 27 C : -0.000022411 0.000002613 -0.000000000 28 C : -0.000005030 -0.000024926 0.000000000 29 C : -0.000022270 0.000005320 -0.000000000 30 C : -0.000001679 -0.000025495 0.000000000 31 C : -0.000021739 0.000008063 -0.000000000 32 C : 0.000001749 -0.000025511 -0.000000000 33 C : 0.000020132 -0.000010476 -0.000000000 34 C : 0.000021028 -0.000007963 -0.000000000 35 C : 0.000021768 -0.000005417 -0.000000000 36 C : 0.000019162 -0.000013074 -0.000000000 37 C : 0.000022318 -0.000002831 -0.000000000 38 C : 0.000017744 -0.000015581 -0.000000000 39 C : 0.000022700 0.000002511 0.000000000 40 C : 0.000015991 -0.000018065 -0.000000000 41 C : 0.000022483 0.000005286 0.000000000 42 C : 0.000013812 -0.000020345 -0.000000000 43 C : 0.000011236 -0.000022303 -0.000000000 44 C : 0.000021968 0.000008112 0.000000000 45 C : 0.000008310 -0.000023875 -0.000000000 46 C : 0.000021101 0.000010909 0.000000000 47 C : 0.000005110 -0.000024959 -0.000000000 48 C : 0.000019917 0.000013680 0.000000000 49 C : -0.000022451 -0.000000035 0.000000000 50 C : 0.000022749 -0.000000194 -0.000000000 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001699169 RMS gradient ... 0.0000138737 MAX gradient ... 0.0000255112 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001111650 -0.000165761 -0.000000001 2 C : 0.000739388 0.000226721 0.000000001 3 C : -0.000606046 -0.000163422 -0.000000000 4 C : 0.001041811 0.000043470 -0.000000000 5 C : 0.000242708 0.000126197 -0.000000001 6 C : -0.000961334 0.000242778 -0.000000000 7 C : -0.000107467 -0.000020215 -0.000000000 8 C : 0.000849143 -0.000240479 0.000000001 9 C : -0.000276254 -0.000248588 -0.000000001 10 C : -0.000472227 0.000287223 0.000000000 11 C : 0.000350940 -0.000147459 0.000000000 12 C : 0.000341388 0.000389425 -0.000000001 13 C : 0.000155425 -0.000098087 0.000000001 14 C : -0.000506639 -0.000766420 0.000000000 15 C : -0.000330420 0.000210447 0.000000000 16 C : 0.000386208 0.000826759 -0.000000001 17 C : -0.000526226 0.000772200 0.000000000 18 C : 0.000353417 -0.000398547 0.000000000 19 C : -0.000260260 0.000270613 0.000000001 20 C : 0.000398137 -0.000847104 0.000000001 21 C : -0.000155424 -0.000029679 0.000000000 22 C : -0.000163215 0.000893078 -0.000000001 23 C : 0.000391025 -0.000101908 0.000000000 24 C : 0.000032624 -0.000678132 0.000000001 25 C : -0.000700748 0.000125161 0.000000001 26 C : 0.000062411 0.000499264 0.000000002 27 C : 0.000087079 -0.000421709 -0.000000008 28 C : 0.000777390 -0.000182460 0.000000000 29 C : 0.000041553 0.000654372 -0.000000003 30 C : -0.001007943 0.000029461 0.000000000 31 C : -0.000158024 -0.000876922 0.000000001 32 C : 0.001021607 -0.000006281 -0.000000000 33 C : -0.000890719 -0.001233727 -0.000000001 34 C : 0.000098866 0.000153566 -0.000000000 35 C : 0.000086760 0.000076963 0.000000000 36 C : 0.000745881 0.000795234 -0.000000000 37 C : -0.000072433 0.000601447 -0.000000002 38 C : -0.000311612 -0.000208515 -0.000000000 39 C : -0.000075419 -0.000644135 0.000000008 40 C : 0.000142239 0.000108057 -0.000000001 41 C : 0.000048134 -0.000012215 0.000000003 42 C : 0.000358433 0.000166404 -0.000000001 43 C : -0.000482032 -0.000276213 -0.000000001 44 C : 0.000150703 -0.000211017 0.000000000 45 C : 0.000847409 0.000242957 -0.000000001 46 C : -0.000736621 0.001202498 0.000000001 47 C : -0.000930758 -0.000240198 0.000000000 48 C : 0.000775405 -0.000770059 0.000000001 49 C : 0.000082839 0.000030930 0.000000008 50 C : 0.000234549 0.000014026 -0.000000009 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000006 0.0000000015 -0.0000282393 Norm of the Cartesian gradient ... 0.0051399953 RMS gradient ... 0.0004196789 MAX gradient ... 0.0012337270 ------- TIMINGS ------- Total SCF gradient time .... 2.066 sec Densities .... 0.030 sec ( 1.4%) One electron gradient .... 0.067 sec ( 3.3%) RI-J Coulomb gradient .... 0.357 sec ( 17.3%) XC gradient .... 1.488 sec ( 72.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555354611 Eh Current gradient norm .... 0.005139995 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.973075641 Lowest eigenvalues of augmented Hessian: -0.000027901 0.000234375 0.002942594 0.008598632 0.010587296 Length of the computed step .... 0.236863397 The final length of the internal step .... 0.236863397 Converting the step to Cartesian space: Initial RMS(Int)= 0.0187256958 Transforming coordinates: Iter 0: RMS(Cart)= 0.0347904535 RMS(Int)= 0.0187279824 done Storing new coordinates .... done The predicted energy change is .... -0.000014733 Previously predicted energy change .... -0.000011966 Actually observed energy change .... -0.000017622 Ratio of predicted to observed change .... 1.472581436 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000176216 0.0000050000 NO RMS gradient 0.0002466683 0.0001000000 NO MAX gradient 0.0008827433 0.0003000000 NO RMS step 0.0187256958 0.0020000000 NO MAX step 0.1357385199 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0718 Max(Angles) 0.29 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2752 -0.000154 0.0001 1.2753 2. B(C 2,C 1) 1.2761 0.000613 -0.0001 1.2759 3. B(C 3,C 0) 1.2764 0.000883 -0.0002 1.2763 4. B(C 4,C 2) 1.2754 -0.000016 0.0001 1.2755 5. B(C 5,C 3) 1.2753 -0.000164 0.0001 1.2753 6. B(C 6,C 4) 1.2758 0.000257 -0.0002 1.2756 7. B(C 7,C 5) 1.2763 0.000826 -0.0002 1.2762 8. B(C 8,C 6) 1.2756 0.000155 0.0001 1.2757 9. B(C 9,C 7) 1.2754 -0.000059 0.0001 1.2754 10. B(C 10,C 9) 1.2761 0.000491 -0.0002 1.2759 11. B(C 11,C 8) 1.2753 -0.000217 -0.0001 1.2752 12. B(C 12,C 10) 1.2756 0.000118 0.0000 1.2757 13. B(C 13,C 11) 1.2758 0.000301 0.0000 1.2759 14. B(C 14,C 12) 1.2755 -0.000058 -0.0001 1.2754 15. B(C 15,C 13) 1.2750 -0.000619 -0.0001 1.2749 16. B(C 17,C 16) 1.2759 0.000340 0.0000 1.2759 17. B(C 18,C 17) 1.2754 -0.000193 -0.0001 1.2753 18. B(C 19,C 16) 1.2751 -0.000597 -0.0000 1.2750 19. B(C 20,C 18) 1.2757 0.000181 0.0000 1.2757 20. B(C 21,C 19) 1.2759 0.000343 -0.0000 1.2759 21. B(C 22,C 20) 1.2759 0.000295 -0.0001 1.2757 22. B(C 22,C 0) 19.9916 0.000006 -0.0707 19.9208 23. B(C 23,C 21) 1.2750 -0.000555 0.0001 1.2751 24. B(C 24,C 22) 1.2754 -0.000025 0.0001 1.2754 25. B(C 25,C 23) 1.2757 0.000111 -0.0000 1.2757 26. B(C 27,C 24) 1.2762 0.000675 -0.0002 1.2760 27. B(C 28,C 26) 1.2757 0.000064 -0.0000 1.2757 28. B(C 29,C 27) 1.2752 -0.000125 0.0001 1.2753 29. B(C 30,C 28) 1.2750 -0.000582 0.0000 1.2750 30. B(C 30,C 15) 1.2759 0.000298 0.0000 1.2759 31. B(C 31,C 29) 1.2764 0.000883 -0.0001 1.2763 32. B(C 32,C 22) 13.7918 -0.000110 0.0094 13.8013 33. B(C 32,C 0) 17.8505 0.000060 -0.0187 17.8319 34. B(C 33,C 32) 1.2760 0.000434 -0.0001 1.2759 35. B(C 34,C 33) 1.2758 0.000249 -0.0001 1.2757 36. B(C 35,C 32) 1.2749 -0.000779 -0.0000 1.2749 37. B(C 36,C 34) 1.2758 0.000150 -0.0001 1.2757 38. B(C 37,C 35) 1.2758 0.000297 -0.0000 1.2758 39. B(C 39,C 37) 1.2755 -0.000065 -0.0001 1.2753 40. B(C 40,C 38) 1.2759 0.000180 -0.0001 1.2757 41. B(C 41,C 39) 1.2755 0.000109 0.0000 1.2756 42. B(C 42,C 41) 1.2760 0.000498 -0.0002 1.2759 43. B(C 43,C 40) 1.2757 0.000206 -0.0001 1.2756 44. B(C 44,C 42) 1.2753 -0.000059 0.0001 1.2754 45. B(C 45,C 32) 9.8304 0.000189 -0.0111 9.8193 46. B(C 45,C 22) 19.3910 0.000082 -0.0167 19.3743 47. B(C 45,C 0) 10.8482 -0.000002 0.0113 10.8595 48. B(C 45,C 43) 1.2761 0.000463 -0.0001 1.2760 49. B(C 46,C 44) 1.2763 0.000823 -0.0001 1.2761 50. B(C 46,C 31) 1.2752 -0.000140 0.0001 1.2752 51. B(C 47,C 45) 1.2750 -0.000750 -0.0000 1.2749 52. B(C 47,C 14) 1.2759 0.000320 -0.0000 1.2759 53. B(C 48,C 45) 19.3921 -0.000017 0.0671 19.4592 54. B(C 48,C 32) 19.3191 -0.000088 0.0718 19.3909 55. B(C 48,C 22) 10.9110 0.000023 0.0047 10.9157 56. B(C 48,C 0) 13.8981 -0.000081 -0.0033 13.8948 57. B(C 48,C 26) 1.2752 -0.000346 0.0000 1.2752 58. B(C 48,C 25) 1.2753 -0.000378 0.0000 1.2753 59. B(C 49,C 38) 1.2754 -0.000463 -0.0000 1.2753 60. B(C 49,C 36) 1.2754 -0.000447 -0.0000 1.2754 61. A(C 1,C 0,C 3) 172.66 0.000184 0.08 172.74 62. A(C 0,C 1,C 2) 172.52 0.000052 0.02 172.54 63. A(C 1,C 2,C 4) 172.54 0.000035 0.08 172.62 64. A(C 0,C 3,C 5) 172.50 -0.000019 0.06 172.56 65. A(C 2,C 4,C 6) 172.58 0.000021 0.03 172.61 66. A(C 3,C 5,C 7) 172.51 -0.000076 0.12 172.63 67. A(C 4,C 6,C 8) 172.58 -0.000016 0.02 172.60 68. A(C 5,C 7,C 9) 172.52 -0.000105 0.09 172.60 69. A(C 6,C 8,C 11) 172.68 -0.000014 0.01 172.69 70. A(C 7,C 9,C 10) 172.52 -0.000155 0.08 172.59 71. A(C 9,C 10,C 12) 172.54 -0.000150 0.07 172.61 72. A(C 8,C 11,C 13) 172.72 -0.000018 -0.00 172.72 73. A(C 10,C 12,C 14) 172.61 -0.000069 0.00 172.61 74. A(C 11,C 13,C 15) 172.83 -0.000024 -0.01 172.82 75. A(C 12,C 14,C 47) 172.78 0.000068 0.09 172.88 76. A(C 13,C 15,C 30) 172.87 -0.000022 -0.07 172.80 77. A(C 17,C 16,C 19) 172.93 0.000010 0.08 173.01 78. A(C 16,C 17,C 18) 172.81 0.000046 0.07 172.88 79. A(C 17,C 18,C 20) 172.77 0.000058 0.12 172.89 80. A(C 16,C 19,C 21) 172.97 0.000010 0.00 172.97 81. A(C 18,C 20,C 22) 172.53 -0.000004 0.07 172.60 82. A(C 19,C 21,C 23) 173.22 0.000130 0.02 173.24 83. A(C 20,C 22,C 24) 172.62 0.000128 0.05 172.67 84. A(C 21,C 23,C 25) 173.08 -0.000101 0.01 173.09 85. A(C 22,C 24,C 27) 172.36 -0.000029 0.03 172.38 86. A(C 23,C 25,C 48) 173.36 0.000040 -0.26 173.10 87. A(C 28,C 26,C 48) 173.34 0.000066 -0.23 173.10 88. A(C 24,C 27,C 29) 172.38 -0.000024 0.08 172.46 89. A(C 26,C 28,C 30) 173.03 -0.000081 -0.01 173.02 90. A(C 27,C 29,C 31) 172.33 -0.000047 0.02 172.35 91. A(C 15,C 30,C 28) 173.13 0.000117 -0.03 173.10 92. A(C 29,C 31,C 46) 172.31 -0.000104 0.03 172.33 93. A(C 33,C 32,C 35) 173.37 0.000250 -0.12 173.25 94. A(C 32,C 33,C 34) 173.27 0.000130 0.05 173.33 95. A(C 33,C 34,C 36) 173.27 0.000005 0.10 173.37 96. A(C 32,C 35,C 37) 172.89 -0.000060 0.06 172.96 97. A(C 34,C 36,C 49) 173.36 -0.000019 -0.28 173.08 98. A(C 35,C 37,C 39) 172.99 0.000109 0.09 173.08 99. A(C 40,C 38,C 49) 173.27 0.000003 -0.29 172.98 100. A(C 37,C 39,C 41) 172.75 0.000011 -0.02 172.73 101. A(C 38,C 40,C 43) 173.09 0.000049 0.06 173.15 102. A(C 39,C 41,C 42) 172.59 -0.000061 0.02 172.61 103. A(C 41,C 42,C 44) 172.51 -0.000074 0.01 172.52 104. A(C 40,C 43,C 45) 172.96 0.000146 0.02 172.98 105. A(C 42,C 44,C 46) 172.40 -0.000084 0.02 172.42 106. A(C 43,C 45,C 47) 172.96 0.000310 -0.22 172.74 107. A(C 31,C 46,C 44) 172.35 -0.000097 0.01 172.36 108. A(C 14,C 47,C 45) 172.58 -0.000090 0.05 172.63 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 173.29 -0.000074 -0.18 173.11 111. L(C 36,C 49,C 38,C 34, 2) 180.00 -0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 172.97 -0.000358 -0.12 172.84 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 -0.00 -0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00 115. D(C 5,C 3,C 0,C 1) 0.00 0.000000 -0.00 0.00 116. D(C 6,C 4,C 2,C 1) 0.00 0.000000 -0.00 -0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 -0.00 -0.00 118. D(C 8,C 6,C 4,C 2) 0.00 0.000000 -0.00 0.00 119. D(C 9,C 7,C 5,C 3) 0.00 0.000000 -0.00 0.00 120. D(C 11,C 8,C 6,C 4) 0.00 0.000000 -0.00 -0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 -0.00 -0.00 122. D(C 12,C 10,C 9,C 7) 0.00 0.000000 -0.00 0.00 123. D(C 13,C 11,C 8,C 6) 0.00 0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 -0.00 -0.00 125. D(C 15,C 13,C 11,C 8) -0.00 -0.000000 0.00 0.00 126. D(C 47,C 14,C 12,C 10) 0.00 0.000000 0.00 0.00 127. D(C 30,C 15,C 13,C 11) -0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 -0.000000 -0.00 -0.00 129. D(C 20,C 18,C 17,C 16) 0.00 0.000000 -0.00 0.00 130. D(C 21,C 19,C 16,C 17) -0.00 -0.000000 0.00 0.00 131. D(C 22,C 20,C 18,C 17) 0.00 0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) -0.00 -0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) 0.00 0.000000 -0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 -0.000000 0.00 0.00 135. D(C 27,C 24,C 22,C 20) 0.00 0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) -0.00 -0.000000 0.00 0.00 137. D(C 28,C 26,C 25,C 23) -0.00 -0.000000 0.00 0.00 138. D(C 29,C 27,C 24,C 22) 0.00 0.000000 -0.00 0.00 139. D(C 30,C 28,C 26,C 48) -0.00 -0.000000 0.00 0.00 140. D(C 31,C 29,C 27,C 24) 0.00 0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) -0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) -0.00 -0.000000 0.00 0.00 143. D(C 46,C 31,C 29,C 27) 0.00 0.000000 -0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 0.00 0.00 145. D(C 36,C 34,C 33,C 32) -0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) -0.00 -0.000000 0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 -0.000000 0.00 0.00 148. D(C 39,C 37,C 35,C 32) -0.00 -0.000000 0.00 -0.00 149. D(C 40,C 38,C 36,C 34) -0.00 -0.000000 0.00 0.00 150. D(C 41,C 39,C 37,C 35) 0.00 0.000000 0.00 0.00 151. D(C 43,C 40,C 38,C 49) -0.00 -0.000000 0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 0.000000 -0.00 -0.00 153. D(C 44,C 42,C 41,C 39) 0.00 0.000000 -0.00 0.00 154. D(C 45,C 43,C 40,C 38) -0.00 -0.000000 0.00 0.00 155. D(C 46,C 44,C 42,C 41) 0.00 0.000000 -0.00 -0.00 156. D(C 47,C 45,C 43,C 40) -0.00 -0.000000 0.00 0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 -0.00 0.00 158. D(C 44,C 46,C 31,C 29) 0.00 0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) 0.00 -0.000000 0.00 0.00 160. D(C 45,C 47,C 14,C 12) 0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.327 %) Internal coordinates : 0.000 s ( 0.664 %) B/P matrices and projection : 0.004 s (48.955 %) Hessian update/contruction : 0.001 s ( 5.703 %) Making the step : 0.002 s (23.324 %) Converting the step to Cartesian: 0.000 s ( 3.004 %) Storing new data : 0.000 s ( 0.392 %) Checking convergence : 0.000 s ( 1.088 %) Final printing : 0.002 s (16.532 %) Total time : 0.009 s Time for energy+gradient : 119.232 s Time for complete geometry iter : 132.120 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.635168 10.265072 0.000001 C -1.899921 10.101429 0.000002 C -3.133346 9.774762 0.000004 C 0.641124 10.267586 -0.000001 C -4.314173 9.292574 0.000005 C 1.906026 10.104840 -0.000002 C -5.423324 8.662451 0.000006 C 3.140404 9.780937 -0.000003 C -6.442096 7.894657 0.000006 C 4.322172 9.301124 -0.000005 C 5.432631 8.672793 -0.000005 C -7.354608 7.003886 0.000006 C 6.452888 7.907012 -0.000006 C -8.147354 6.004158 0.000006 C 7.366048 7.016655 -0.000006 C -8.808489 4.914027 0.000005 C -8.121626 -5.995957 -0.000006 C -7.332293 -6.998393 -0.000006 C -6.425301 -7.894888 -0.000006 C -8.782608 -4.905646 -0.000006 C -5.414005 -8.672531 -0.000005 C -9.305629 -3.741881 -0.000005 C -4.310979 -9.313527 -0.000004 C -9.687778 -2.525383 -0.000004 C -3.135488 -9.808416 -0.000003 C -9.920892 -1.271176 -0.000002 C -9.929026 1.274767 0.000001 C -1.904194 -10.143278 -0.000002 C -9.703985 2.530417 0.000003 C -0.640365 -10.313686 -0.000001 C -9.328190 3.748793 0.000004 C 0.635924 -10.314297 0.000001 C 8.762146 -4.889713 0.000005 C 9.286952 -3.726715 0.000005 C 9.672959 -2.510758 0.000004 C 8.104796 -5.982058 0.000006 C 9.915971 -1.258449 0.000002 C 7.317902 -6.986234 0.000006 C 9.937562 1.287230 -0.000002 C 6.416062 -7.887991 0.000006 C 9.713631 2.543184 -0.000003 C 5.407225 -8.668589 0.000005 C 4.306099 -9.313086 0.000004 C 9.341606 3.763393 -0.000005 C 3.130905 -9.808515 0.000003 C 8.823177 4.929353 -0.000006 C 1.899856 -10.144781 0.000002 C 8.162073 6.019517 -0.000006 C -10.001638 0.001582 -0.000001 C 10.006336 0.013747 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.200293 19.398175 0.000002 1 C 6.0000 0 12.011 -3.590331 19.088934 0.000004 2 C 6.0000 0 12.011 -5.921166 18.471624 0.000007 3 C 6.0000 0 12.011 1.211548 19.402926 -0.000001 4 C 6.0000 0 12.011 -8.152605 17.560420 0.000009 5 C 6.0000 0 12.011 3.601867 19.095380 -0.000004 6 C 6.0000 0 12.011 -10.248598 16.369659 0.000011 7 C 6.0000 0 12.011 5.934504 18.483292 -0.000006 8 C 6.0000 0 12.011 -12.173797 14.918740 0.000012 9 C 6.0000 0 12.011 8.167720 17.576577 -0.000009 10 C 6.0000 0 12.011 10.266185 16.389204 -0.000010 11 C 6.0000 0 12.011 -13.898194 13.235427 0.000012 12 C 6.0000 0 12.011 12.194192 14.942088 -0.000012 13 C 6.0000 0 12.011 -15.396267 11.346214 0.000012 14 C 6.0000 0 12.011 13.919813 13.259556 -0.000012 15 C 6.0000 0 12.011 -16.645631 9.286165 0.000010 16 C 6.0000 0 12.011 -15.347650 -11.330717 -0.000011 17 C 6.0000 0 12.011 -13.856025 -13.225046 -0.000011 18 C 6.0000 0 12.011 -12.142059 -14.919177 -0.000011 19 C 6.0000 0 12.011 -16.596724 -9.270327 -0.000010 20 C 6.0000 0 12.011 -10.230987 -16.388709 -0.000009 21 C 6.0000 0 12.011 -17.585090 -7.071129 -0.000009 22 C 6.0000 0 12.011 -8.146569 -17.600015 -0.000008 23 C 6.0000 0 12.011 -18.307248 -4.772281 -0.000007 24 C 6.0000 0 12.011 -5.925213 -18.535220 -0.000006 25 C 6.0000 0 12.011 -18.747768 -2.402175 -0.000004 26 C 6.0000 0 12.011 -18.763140 2.408960 0.000003 27 C 6.0000 0 12.011 -3.598405 -19.168018 -0.000004 28 C 6.0000 0 12.011 -18.337875 4.781795 0.000006 29 C 6.0000 0 12.011 -1.210115 -19.490041 -0.000001 30 C 6.0000 0 12.011 -17.627724 7.084192 0.000008 31 C 6.0000 0 12.011 1.201723 -19.491196 0.000001 32 C 6.0000 0 12.011 16.558057 -9.240218 0.000010 33 C 6.0000 0 12.011 17.549796 -7.042471 0.000009 34 C 6.0000 0 12.011 18.279244 -4.744645 0.000007 35 C 6.0000 0 12.011 15.315846 -11.304451 0.000011 36 C 6.0000 0 12.011 18.738470 -2.378123 0.000004 37 C 6.0000 0 12.011 13.828831 -13.202068 0.000011 38 C 6.0000 0 12.011 18.779270 2.432512 -0.000003 39 C 6.0000 0 12.011 12.124601 -14.906143 0.000011 40 C 6.0000 0 12.011 18.356102 4.805922 -0.000006 41 C 6.0000 0 12.011 10.218174 -16.381259 0.000010 42 C 6.0000 0 12.011 8.137348 -17.599182 0.000008 43 C 6.0000 0 12.011 17.653077 7.111782 -0.000009 44 C 6.0000 0 12.011 5.916553 -18.535407 0.000006 45 C 6.0000 0 12.011 16.673388 9.315128 -0.000011 46 C 6.0000 0 12.011 3.590207 -19.170859 0.000004 47 C 6.0000 0 12.011 15.424082 11.375239 -0.000012 48 C 6.0000 0 12.011 -18.900357 0.002990 -0.000001 49 C 6.0000 0 12.011 18.909235 0.025977 0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275296552464 0.00000000 0.00000000 C 2 1 0 1.275949807949 172.53846608 0.00000000 C 1 2 3 1.276293812023 172.74047121 0.00000000 C 3 2 1 1.275482932699 172.62135564 0.00000000 C 4 1 2 1.275328829587 172.55557249 0.00000000 C 5 3 2 1.275645962326 172.61111076 0.00000000 C 6 4 1 1.276167175839 172.62852188 0.00000000 C 7 5 3 1.275697077065 172.59809266 0.00000000 C 8 6 4 1.275458654006 172.60524956 0.00000000 C 10 8 6 1.275899861292 172.59533051 0.00000000 C 9 7 5 1.275205712383 172.69410907 0.00000000 C 11 10 8 1.275674097326 172.61144031 0.00000000 C 12 9 7 1.275893283840 172.72230699 0.00000000 C 13 11 10 1.275381087412 172.61538553 0.00000000 C 14 12 9 1.274944872130 172.82263482 0.00000000 C 16 14 12 10.931584216941 145.16188967 0.00000000 C 17 16 14 1.275901658273 145.38497338 0.00000000 C 18 17 16 1.275279501408 172.88399127 0.00000000 C 17 16 14 1.275019902150 27.62313970 180.00011732 C 19 18 17 1.275714744946 172.89220558 0.00000000 C 20 17 16 1.275891780064 172.97459887 0.00000000 C 21 19 18 1.275751986286 172.60315955 0.00000000 C 22 20 17 1.275110080612 173.23937907 0.00000000 C 23 21 19 1.275418954095 172.66950819 0.00000000 C 24 22 20 1.275686050690 173.08959590 0.00000000 C 26 24 22 2.545956260028 169.65392898 0.00000000 C 25 23 21 1.276016104107 172.38276500 0.00000000 C 27 26 24 1.275656681802 169.65610605 0.00000000 C 28 25 23 1.275265310956 172.46494372 0.00000000 C 29 27 26 1.275015119264 173.01898378 0.00000000 C 30 28 25 1.276289919796 172.34832289 0.00000000 C 32 30 28 9.770445161995 146.24783299 0.00000000 C 33 32 30 1.275924722129 148.01211760 0.00000000 C 34 33 32 1.275756217614 173.32471909 0.00000000 C 33 32 30 1.274882876751 25.23664364 179.99996274 C 35 34 33 1.275669600829 173.36971153 0.00000000 C 36 33 32 1.275763218289 172.95560989 0.00000000 C 37 35 34 2.545769983200 169.50410649 0.00000000 C 38 36 33 1.275335955817 173.08040612 0.00000000 C 39 37 35 1.275761506287 169.40471585 0.00000000 C 40 38 36 1.275573066433 172.73387001 0.00000000 C 42 40 38 1.275873710170 172.60949299 0.00000000 C 41 39 37 1.275660851639 173.15362418 0.00000000 C 43 42 40 1.275355431161 172.51817395 0.00000000 C 44 41 39 1.276022444958 172.98402296 0.00000000 C 32 30 28 1.275248248056 172.33376892 0.00000000 C 46 44 41 1.274957228541 172.73799324 0.00000000 C 27 26 24 1.275253313904 3.44721248 179.99999915 C 39 37 35 1.275338814774 3.57719476 179.99999915 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.409961223690 0.00000000 0.00000000 C 2 1 0 2.411195697653 172.53846608 0.00000000 C 1 2 3 2.411845771141 172.74047121 0.00000000 C 3 2 1 2.410313431293 172.62135564 0.00000000 C 4 1 2 2.410022218613 172.55557249 0.00000000 C 5 3 2 2.410621512639 172.61111076 0.00000000 C 6 4 1 2.411606463436 172.62852188 0.00000000 C 7 5 3 2.410718105496 172.59809266 0.00000000 C 8 6 4 2.410267551211 172.60524956 0.00000000 C 10 8 6 2.411101312150 172.59533051 0.00000000 C 9 7 5 2.409789560816 172.69410907 0.00000000 C 11 10 8 2.410674680084 172.61144031 0.00000000 C 12 9 7 2.411088882567 172.72230699 0.00000000 C 13 11 10 2.410120971591 172.61538553 0.00000000 C 14 12 9 2.409296644173 172.82263482 0.00000000 C 16 14 12 20.657700379915 145.16188967 0.00000000 C 17 16 14 2.411104707953 145.38497338 0.00000000 C 18 17 16 2.409929001865 172.88399127 0.00000000 C 17 16 14 2.409438430363 27.62313970 180.00011732 C 19 18 17 2.410751492953 172.89220558 0.00000000 C 20 17 16 2.411086040842 172.97459887 0.00000000 C 21 19 18 2.410821868886 172.60315955 0.00000000 C 22 20 17 2.409608842959 173.23937907 0.00000000 C 23 21 19 2.410192529251 172.66950819 0.00000000 C 24 22 20 2.410697268668 173.08959590 0.00000000 C 26 24 22 4.811160080396 169.65392898 0.00000000 C 25 23 21 2.411320979236 172.38276500 0.00000000 C 27 26 24 2.410641769512 169.65610605 0.00000000 C 28 25 23 2.409902185797 172.46494372 0.00000000 C 29 27 26 2.409429392017 173.01898378 0.00000000 C 30 28 25 2.411838415899 172.34832289 0.00000000 C 32 30 28 18.463465562666 146.24783299 0.00000000 C 33 32 30 2.411148292324 148.01211760 0.00000000 C 34 33 32 2.410829864937 173.32471909 0.00000000 C 33 32 30 2.409179489884 25.23664364 179.99996274 C 35 34 33 2.410666182936 173.36971153 0.00000000 C 36 33 32 2.410843094296 172.95560989 0.00000000 C 37 35 34 4.810808068205 169.50410649 0.00000000 C 38 36 33 2.410035685237 173.08040612 0.00000000 C 39 37 35 2.410839859082 169.40471585 0.00000000 C 40 38 36 2.410483759364 172.73387001 0.00000000 C 42 40 38 2.411051893692 172.60949299 0.00000000 C 41 39 37 2.410649649363 173.15362418 0.00000000 C 43 42 40 2.410072488303 172.51817395 0.00000000 C 44 41 39 2.411332961707 172.98402296 0.00000000 C 32 30 28 2.409869941588 172.33376892 0.00000000 C 46 44 41 2.409319994405 172.73799324 0.00000000 C 27 26 24 2.409879514655 3.44721248 179.99999915 C 39 37 35 2.410041087882 3.57719476 179.99999915 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27339 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66614 la=0 lb=0: 7800 shell pairs la=1 lb=0: 10832 shell pairs la=1 lb=1: 3857 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.60 MB left = 7457.40 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.189088692670 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.882e-10 Time for diagonalization ... 0.183 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.578e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.352 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303143 Total number of batches ... 4754 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 10.8 sec Maximum memory used throughout the entire GUESS-calculation: 73.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5368392708264764 0.00e+00 2.98e-04 8.20e-04 9.57e-03 0.700 1.5 Warning: op=0 Small HOMO/LUMO gap ( 0.033) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5374376848462816 -5.98e-04 2.71e-04 6.62e-04 6.76e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -1903.5378663094475087 -4.29e-04 1.96e-04 4.44e-04 4.73e-03 0.700 1.4 4 -1903.5381665498566690 -3.00e-04 4.66e-04 1.05e-03 3.31e-03 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1903.5388677379273759 -7.01e-04 2.53e-05 5.73e-05 2.82e-05 1.9 *** Restarting incremental Fock matrix formation *** 6 -1903.5388677396117600 -1.68e-09 4.49e-05 7.84e-05 6.15e-05 1.1 7 -1903.5388665496843714 1.19e-06 3.19e-05 6.49e-05 2.08e-04 1.1 8 -1903.5388678651684131 -1.32e-06 3.41e-06 7.32e-06 2.94e-06 1.1 9 -1903.5388678658769095 -7.08e-10 2.47e-06 7.82e-06 1.88e-06 1.2 10 -1903.5388678659469406 -7.00e-11 1.63e-06 4.52e-06 2.46e-06 1.2 11 -1903.5388678663516657 -4.05e-10 1.16e-06 4.25e-06 8.74e-07 1.3 12 -1903.5388678663662176 -1.46e-11 6.76e-07 2.31e-06 1.22e-06 1.3 13 -1903.5388678664626241 -9.64e-11 4.89e-07 1.65e-06 7.78e-07 1.8 14 -1903.5388678664407962 2.18e-11 3.88e-07 1.35e-06 6.52e-07 1.4 15 -1903.5388678664844520 -4.37e-11 1.91e-07 8.15e-07 1.40e-07 2.3 16 -1903.5388678664771760 7.28e-12 1.32e-07 4.67e-07 3.12e-07 1.5 17 -1903.5388678665026418 -2.55e-11 1.19e-07 4.83e-07 9.45e-08 1.6 18 -1903.5388678664862709 1.64e-11 7.75e-08 3.54e-07 1.57e-07 1.6 19 -1903.5388678664908184 -4.55e-12 3.76e-08 7.32e-08 1.46e-08 1.6 20 -1903.5388678664853614 5.46e-12 2.06e-08 4.65e-08 2.03e-08 1.8 21 -1903.5388678664962754 -1.09e-11 2.59e-08 4.43e-08 5.64e-09 1.8 22 -1903.5388678664817235 1.46e-11 1.46e-08 2.77e-08 8.60e-09 1.8 23 -1903.5388678664762665 5.46e-12 1.09e-08 2.09e-08 1.92e-09 1.8 24 -1903.5388678664889994 -1.27e-11 6.09e-09 1.46e-08 2.09e-09 1.8 25 -1903.5388678664935469 -4.55e-12 3.06e-09 4.50e-09 1.14e-09 1.9 *** Restarting incremental Fock matrix formation *** 26 -1903.5388678664935469 0.00e+00 0.00e+00 0.00e+00 9.98e-10 1.1 ***Energy convergence achieved*** ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 26 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53886786649355 Eh -51797.92595 eV Components: Nuclear Repulsion : 3013.18908869266988 Eh 81993.04355 eV Electronic Energy : -4916.72795655916343 Eh -133790.96950 eV One Electron Energy: -8543.29900898153028 Eh -232474.98483 eV Two Electron Energy: 3626.57105242236639 Eh 98684.01533 eV Virial components: Potential Energy : -3799.21262923451286 Eh -103381.83147 eV Kinetic Energy : 1895.67376136801931 Eh 51583.90552 eV Virial Ratio : 2.00414897682226 DFT components: N(Alpha) : 149.999999529096 electrons N(Beta) : 149.999999529096 electrons N(Total) : 299.999999058192 electrons E(X) : -259.523042019072 Eh E(C) : -9.788057253976 Eh E(XC) : -269.311099273048 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.8157e-05 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9823e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 51 sec Finished LeanSCF after 52.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 57.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019111899 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604615 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555375150998 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001600 0.000024541 0.000000000 2 C : -0.000004744 0.000024199 0.000000000 3 C : -0.000007806 0.000023382 0.000000000 4 C : 0.000001566 0.000024595 -0.000000000 5 C : -0.000010739 0.000022164 0.000000000 6 C : 0.000004701 0.000024192 -0.000000000 7 C : -0.000013464 0.000020538 0.000000000 8 C : 0.000007771 0.000023405 -0.000000000 9 C : -0.000015882 0.000018529 0.000000000 10 C : 0.000010715 0.000022191 -0.000000000 11 C : 0.000013431 0.000020575 -0.000000000 12 C : -0.000017976 0.000016230 0.000000000 13 C : 0.000015878 0.000018599 -0.000000000 14 C : -0.000019676 0.000013693 0.000000000 15 C : 0.000017988 0.000016276 -0.000000000 16 C : -0.000021002 0.000011026 0.000000000 17 C : -0.000019222 -0.000013336 -0.000000000 18 C : -0.000017658 -0.000015784 -0.000000000 19 C : -0.000015754 -0.000018083 -0.000000000 20 C : -0.000020513 -0.000010818 -0.000000000 21 C : -0.000013578 -0.000020265 -0.000000000 22 C : -0.000021462 -0.000008187 -0.000000000 23 C : -0.000011012 -0.000022120 -0.000000000 24 C : -0.000022268 -0.000005539 -0.000000000 25 C : -0.000008168 -0.000023705 -0.000000000 26 C : -0.000022775 -0.000002832 -0.000000000 27 C : -0.000022905 0.000002693 0.000000000 28 C : -0.000005023 -0.000024767 -0.000000000 29 C : -0.000022556 0.000005473 0.000000000 30 C : -0.000001709 -0.000025380 -0.000000000 31 C : -0.000021887 0.000008242 0.000000000 32 C : 0.000001691 -0.000025428 0.000000000 33 C : 0.000020098 -0.000010588 0.000000000 34 C : 0.000021026 -0.000008099 0.000000000 35 C : 0.000021898 -0.000005560 0.000000000 36 C : 0.000019050 -0.000013109 0.000000000 37 C : 0.000022729 -0.000002942 0.000000000 38 C : 0.000017607 -0.000015578 0.000000000 39 C : 0.000023159 0.000002606 -0.000000000 40 C : 0.000015884 -0.000018067 0.000000000 41 C : 0.000022714 0.000005451 -0.000000000 42 C : 0.000013723 -0.000020335 0.000000000 43 C : 0.000011157 -0.000022289 0.000000000 44 C : 0.000022085 0.000008316 -0.000000000 45 C : 0.000008230 -0.000023847 0.000000000 46 C : 0.000021180 0.000011128 -0.000000000 47 C : 0.000005038 -0.000024910 0.000000000 48 C : 0.000019836 0.000013811 -0.000000000 49 C : -0.000022990 -0.000000080 -0.000000000 50 C : 0.000023215 -0.000000207 0.000000000 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0001698823 RMS gradient ... 0.0000138708 MAX gradient ... 0.0000254278 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000986964 -0.000172662 0.000000001 2 C : 0.000603733 0.000226699 -0.000000001 3 C : -0.000469721 -0.000155883 0.000000000 4 C : 0.000942989 0.000063157 0.000000000 5 C : 0.000101617 0.000054809 0.000000001 6 C : -0.000855317 0.000181015 0.000000001 7 C : 0.000022578 0.000064815 -0.000000000 8 C : 0.000742140 -0.000210258 -0.000000000 9 C : -0.000375908 -0.000347203 0.000000001 10 C : -0.000358345 0.000213935 -0.000000000 11 C : 0.000229694 -0.000084888 -0.000000000 12 C : 0.000428643 0.000468863 0.000000000 13 C : 0.000293607 -0.000148205 -0.000000001 14 C : -0.000510804 -0.000798121 0.000000000 15 C : -0.000475597 0.000225607 0.000000000 16 C : 0.000345513 0.000845299 0.000000001 17 C : -0.000513373 0.000799642 -0.000000000 18 C : 0.000422627 -0.000478264 0.000000000 19 C : -0.000326690 0.000396961 -0.000000001 20 C : 0.000360788 -0.000849918 -0.000000001 21 C : -0.000038774 -0.000106112 0.000000000 22 C : -0.000087469 0.000771849 0.000000001 23 C : 0.000263798 -0.000043992 0.000000000 24 C : 0.000107088 -0.000532038 -0.000000000 25 C : -0.000567842 0.000058378 -0.000000001 26 C : -0.000063497 0.000410210 -0.000000004 27 C : -0.000004781 -0.000359589 0.000000010 28 C : 0.000654711 -0.000103141 0.000000000 29 C : 0.000114166 0.000520520 0.000000004 30 C : -0.000889567 0.000010973 -0.000000000 31 C : -0.000089761 -0.000771928 -0.000000001 32 C : 0.000904498 -0.000010537 0.000000000 33 C : -0.000682273 -0.001167893 0.000000001 34 C : -0.000042803 0.000059254 0.000000000 35 C : -0.000073921 0.000255467 -0.000000001 36 C : 0.000697158 0.000828335 0.000000001 37 C : 0.000090401 0.000446533 0.000000004 38 C : -0.000459267 -0.000236121 -0.000000000 39 C : 0.000083472 -0.000493565 -0.000000011 40 C : 0.000287149 0.000173937 0.000000001 41 C : -0.000117566 -0.000180580 -0.000000003 42 C : 0.000230789 0.000087139 0.000000000 43 C : -0.000354917 -0.000193436 0.000000000 44 C : -0.000001227 -0.000130671 -0.000000000 45 C : 0.000726590 0.000208557 0.000000000 46 C : -0.000461575 0.001154712 -0.000000001 47 C : -0.000809106 -0.000207188 -0.000000000 48 C : 0.000703776 -0.000804215 -0.000000001 49 C : 0.000064929 0.000045152 -0.000000011 50 C : 0.000194614 0.000014588 0.000000012 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000003 -0.0000000022 0.0000006567 Norm of the Cartesian gradient ... 0.0047043065 RMS gradient ... 0.0003841050 MAX gradient ... 0.0011678932 ------- TIMINGS ------- Total SCF gradient time .... 1.256 sec Densities .... 0.030 sec ( 2.4%) One electron gradient .... 0.066 sec ( 5.3%) RI-J Coulomb gradient .... 0.355 sec ( 28.2%) XC gradient .... 0.673 sec ( 53.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555375151 Eh Current gradient norm .... 0.004704307 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.976331136 Lowest eigenvalues of augmented Hessian: -0.000023218 0.000187027 0.002627794 0.008114566 0.010586845 Length of the computed step .... 0.221524328 The final length of the internal step .... 0.221524328 Converting the step to Cartesian space: Initial RMS(Int)= 0.0175130359 Transforming coordinates: Iter 0: RMS(Cart)= 0.0331308156 RMS(Int)= 0.0175144550 done Storing new coordinates .... done The predicted energy change is .... -0.000012179 Previously predicted energy change .... -0.000014733 Actually observed energy change .... -0.000020540 Ratio of predicted to observed change .... 1.394109079 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000205396 0.0000050000 NO RMS gradient 0.0002316977 0.0001000000 NO MAX gradient 0.0008005636 0.0003000000 NO RMS step 0.0175130359 0.0020000000 NO MAX step 0.1282131699 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0678 Max(Angles) 0.23 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2753 -0.000142 0.0002 1.2755 2. B(C 2,C 1) 1.2759 0.000492 -0.0004 1.2756 3. B(C 3,C 0) 1.2763 0.000778 -0.0005 1.2758 4. B(C 4,C 2) 1.2755 -0.000003 0.0001 1.2756 5. B(C 5,C 3) 1.2753 -0.000166 0.0002 1.2755 6. B(C 6,C 4) 1.2756 0.000111 -0.0002 1.2755 7. B(C 7,C 5) 1.2762 0.000709 -0.0005 1.2757 8. B(C 8,C 6) 1.2757 0.000165 -0.0000 1.2757 9. B(C 9,C 7) 1.2755 -0.000065 0.0001 1.2756 10. B(C 10,C 9) 1.2759 0.000350 -0.0003 1.2756 11. B(C 11,C 8) 1.2752 -0.000347 0.0001 1.2753 12. B(C 12,C 10) 1.2757 0.000112 -0.0000 1.2757 13. B(C 13,C 11) 1.2759 0.000290 -0.0001 1.2758 14. B(C 14,C 12) 1.2754 -0.000200 -0.0000 1.2753 15. B(C 15,C 13) 1.2749 -0.000659 0.0003 1.2752 16. B(C 17,C 16) 1.2759 0.000294 -0.0002 1.2757 17. B(C 18,C 17) 1.2753 -0.000344 0.0000 1.2753 18. B(C 19,C 16) 1.2750 -0.000659 0.0003 1.2753 19. B(C 20,C 18) 1.2757 0.000161 -0.0000 1.2757 20. B(C 21,C 19) 1.2759 0.000267 -0.0002 1.2757 21. B(C 22,C 20) 1.2758 0.000132 -0.0002 1.2756 22. B(C 22,C 0) 19.9207 0.000011 -0.0666 19.8541 23. B(C 23,C 21) 1.2751 -0.000488 0.0003 1.2754 24. B(C 24,C 22) 1.2754 0.000003 0.0001 1.2755 25. B(C 25,C 23) 1.2757 0.000047 -0.0001 1.2756 26. B(C 27,C 24) 1.2760 0.000559 -0.0004 1.2756 27. B(C 28,C 26) 1.2757 0.000031 -0.0000 1.2756 28. B(C 29,C 27) 1.2753 -0.000103 0.0002 1.2754 29. B(C 30,C 28) 1.2750 -0.000497 0.0003 1.2753 30. B(C 30,C 15) 1.2759 0.000257 -0.0001 1.2757 31. B(C 31,C 29) 1.2763 0.000784 -0.0005 1.2758 32. B(C 32,C 22) 13.8013 -0.000123 0.0126 13.8140 33. B(C 32,C 0) 17.8319 0.000021 -0.0170 17.8149 34. B(C 33,C 32) 1.2759 0.000347 -0.0003 1.2756 35. B(C 34,C 33) 1.2758 0.000312 -0.0002 1.2756 36. B(C 35,C 32) 1.2749 -0.000801 0.0003 1.2752 37. B(C 36,C 34) 1.2757 0.000072 -0.0002 1.2755 38. B(C 37,C 35) 1.2758 0.000284 -0.0001 1.2756 39. B(C 39,C 37) 1.2753 -0.000197 -0.0000 1.2753 40. B(C 40,C 38) 1.2758 0.000103 -0.0002 1.2756 41. B(C 41,C 39) 1.2756 0.000127 0.0000 1.2756 42. B(C 42,C 41) 1.2759 0.000366 -0.0003 1.2756 43. B(C 43,C 40) 1.2757 0.000262 -0.0001 1.2755 44. B(C 44,C 42) 1.2754 -0.000039 0.0001 1.2755 45. B(C 45,C 32) 9.8193 0.000107 -0.0114 9.8079 46. B(C 45,C 22) 19.3744 0.000046 -0.0160 19.3583 47. B(C 45,C 0) 10.8596 0.000025 0.0094 10.8690 48. B(C 45,C 43) 1.2760 0.000379 -0.0003 1.2757 49. B(C 46,C 44) 1.2761 0.000716 -0.0004 1.2757 50. B(C 46,C 31) 1.2752 -0.000121 0.0002 1.2754 51. B(C 47,C 45) 1.2750 -0.000781 0.0003 1.2752 52. B(C 47,C 14) 1.2759 0.000287 -0.0002 1.2757 53. B(C 48,C 45) 19.4591 0.000002 0.0613 19.5204 54. B(C 48,C 32) 19.3908 -0.000079 0.0678 19.4587 55. B(C 48,C 22) 10.9158 0.000062 0.0009 10.9167 56. B(C 48,C 0) 13.8950 -0.000069 -0.0015 13.8935 57. B(C 48,C 26) 1.2753 -0.000333 0.0001 1.2754 58. B(C 48,C 25) 1.2753 -0.000373 0.0002 1.2755 59. B(C 49,C 38) 1.2753 -0.000416 0.0001 1.2754 60. B(C 49,C 36) 1.2754 -0.000401 0.0001 1.2755 61. A(C 1,C 0,C 3) 172.74 0.000146 0.06 172.80 62. A(C 0,C 1,C 2) 172.54 -0.000013 0.03 172.57 63. A(C 1,C 2,C 4) 172.62 0.000029 0.07 172.69 64. A(C 0,C 3,C 5) 172.56 -0.000042 0.06 172.61 65. A(C 2,C 4,C 6) 172.61 -0.000001 0.03 172.64 66. A(C 3,C 5,C 7) 172.63 -0.000029 0.09 172.72 67. A(C 4,C 6,C 8) 172.60 -0.000036 0.03 172.63 68. A(C 5,C 7,C 9) 172.61 -0.000066 0.07 172.68 69. A(C 6,C 8,C 11) 172.69 -0.000013 0.02 172.71 70. A(C 7,C 9,C 10) 172.60 -0.000120 0.07 172.66 71. A(C 9,C 10,C 12) 172.61 -0.000130 0.07 172.68 72. A(C 8,C 11,C 13) 172.72 -0.000006 0.00 172.72 73. A(C 10,C 12,C 14) 172.62 -0.000079 0.01 172.63 74. A(C 11,C 13,C 15) 172.82 -0.000002 -0.00 172.82 75. A(C 12,C 14,C 47) 172.88 0.000175 0.06 172.94 76. A(C 13,C 15,C 30) 172.80 -0.000029 -0.05 172.75 77. A(C 17,C 16,C 19) 173.01 0.000063 0.05 173.05 78. A(C 16,C 17,C 18) 172.88 0.000079 0.04 172.92 79. A(C 17,C 18,C 20) 172.89 0.000112 0.08 172.98 80. A(C 16,C 19,C 21) 172.97 0.000019 -0.02 172.96 81. A(C 18,C 20,C 22) 172.60 -0.000032 0.07 172.67 82. A(C 19,C 21,C 23) 173.24 0.000216 -0.03 173.21 83. A(C 20,C 22,C 24) 172.67 0.000044 0.06 172.73 84. A(C 21,C 23,C 25) 173.09 -0.000021 -0.01 173.08 85. A(C 22,C 24,C 27) 172.38 -0.000092 0.05 172.43 86. A(C 23,C 25,C 48) 173.10 -0.000133 -0.20 172.91 87. A(C 28,C 26,C 48) 173.10 -0.000043 -0.18 172.92 88. A(C 24,C 27,C 29) 172.46 -0.000004 0.08 172.55 89. A(C 26,C 28,C 30) 173.02 0.000036 -0.02 173.00 90. A(C 27,C 29,C 31) 172.35 -0.000059 0.03 172.38 91. A(C 15,C 30,C 28) 173.10 0.000212 -0.05 173.05 92. A(C 29,C 31,C 46) 172.33 -0.000105 0.05 172.38 93. A(C 33,C 32,C 35) 173.25 0.000027 -0.09 173.16 94. A(C 32,C 33,C 34) 173.32 0.000243 -0.01 173.32 95. A(C 33,C 34,C 36) 173.37 0.000218 0.02 173.39 96. A(C 32,C 35,C 37) 172.96 -0.000046 0.06 173.01 97. A(C 34,C 36,C 49) 173.08 -0.000185 -0.23 172.85 98. A(C 35,C 37,C 39) 173.08 0.000208 0.05 173.13 99. A(C 40,C 38,C 49) 172.98 -0.000152 -0.23 172.75 100. A(C 37,C 39,C 41) 172.73 -0.000001 -0.01 172.72 101. A(C 38,C 40,C 43) 173.15 0.000270 0.00 173.15 102. A(C 39,C 41,C 42) 172.61 -0.000057 0.03 172.64 103. A(C 41,C 42,C 44) 172.52 -0.000052 0.02 172.54 104. A(C 40,C 43,C 45) 172.98 0.000261 -0.01 172.97 105. A(C 42,C 44,C 46) 172.42 -0.000064 0.03 172.45 106. A(C 43,C 45,C 47) 172.74 0.000045 -0.14 172.59 107. A(C 31,C 46,C 44) 172.36 -0.000088 0.03 172.39 108. A(C 14,C 47,C 45) 172.63 -0.000069 0.07 172.71 109. L(C 25,C 48,C 26,C 23, 2) 180.00 0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 173.11 -0.000168 -0.14 172.97 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 172.85 -0.000465 -0.06 172.78 113. D(C 2,C 1,C 0,C 3) -0.00 -0.000000 0.00 0.00 114. D(C 4,C 2,C 1,C 0) -0.00 -0.000000 0.00 -0.00 115. D(C 5,C 3,C 0,C 1) -0.00 -0.000000 0.00 -0.00 116. D(C 6,C 4,C 2,C 1) -0.00 -0.000000 0.00 0.00 117. D(C 7,C 5,C 3,C 0) -0.00 -0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) -0.00 -0.000000 0.00 -0.00 119. D(C 9,C 7,C 5,C 3) -0.00 -0.000000 0.00 -0.00 120. D(C 11,C 8,C 6,C 4) -0.00 -0.000000 0.00 -0.00 121. D(C 10,C 9,C 7,C 5) -0.00 -0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 -0.000000 0.00 -0.00 123. D(C 13,C 11,C 8,C 6) -0.00 -0.000000 -0.00 -0.00 124. D(C 14,C 12,C 10,C 9) -0.00 -0.000000 0.00 -0.00 125. D(C 15,C 13,C 11,C 8) -0.00 0.000000 -0.00 -0.00 126. D(C 47,C 14,C 12,C 10) -0.00 -0.000000 -0.00 -0.00 127. D(C 30,C 15,C 13,C 11) -0.00 0.000000 -0.00 -0.00 128. D(C 18,C 17,C 16,C 19) -0.00 0.000000 0.00 -0.00 129. D(C 20,C 18,C 17,C 16) -0.00 -0.000000 0.00 -0.00 130. D(C 21,C 19,C 16,C 17) -0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) -0.00 -0.000000 0.00 0.00 132. D(C 23,C 21,C 19,C 16) -0.00 0.000000 -0.00 -0.00 133. D(C 24,C 22,C 20,C 18) -0.00 -0.000000 0.00 -0.00 134. D(C 25,C 23,C 21,C 19) -0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 0.00 0.00 136. D(C 48,C 25,C 23,C 21) 0.00 0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 0.000000 -0.00 -0.00 138. D(C 29,C 27,C 24,C 22) -0.00 -0.000000 0.00 0.00 139. D(C 30,C 28,C 26,C 48) 0.00 0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 0.00 0.00 141. D(C 15,C 30,C 28,C 26) 0.00 0.000000 -0.00 -0.00 142. D(C 28,C 30,C 15,C 13) 0.00 0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) -0.00 -0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) -0.00 0.000000 -0.00 -0.00 146. D(C 37,C 35,C 32,C 33) -0.00 0.000000 -0.00 -0.00 147. D(C 49,C 36,C 34,C 33) 0.00 0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) -0.00 0.000000 -0.00 -0.00 149. D(C 40,C 38,C 36,C 34) 0.00 0.000000 -0.00 -0.00 150. D(C 41,C 39,C 37,C 35) -0.00 -0.000000 -0.00 -0.00 151. D(C 43,C 40,C 38,C 49) 0.00 0.000000 -0.00 -0.00 152. D(C 42,C 41,C 39,C 37) -0.00 -0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) -0.00 -0.000000 0.00 -0.00 154. D(C 45,C 43,C 40,C 38) 0.00 0.000000 -0.00 -0.00 155. D(C 46,C 44,C 42,C 41) -0.00 -0.000000 0.00 0.00 156. D(C 47,C 45,C 43,C 40) 0.00 0.000000 -0.00 -0.00 157. D(C 31,C 46,C 44,C 42) -0.00 -0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 0.00 0.00 159. D(C 14,C 47,C 45,C 43) -0.00 0.000000 -0.00 -0.00 160. D(C 45,C 47,C 14,C 12) -0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.312 %) Internal coordinates : 0.000 s ( 0.635 %) B/P matrices and projection : 0.005 s (49.177 %) Hessian update/contruction : 0.001 s ( 5.977 %) Making the step : 0.002 s (23.282 %) Converting the step to Cartesian: 0.000 s ( 3.249 %) Storing new data : 0.000 s ( 0.375 %) Checking convergence : 0.000 s ( 1.052 %) Final printing : 0.002 s (15.920 %) Total time : 0.010 s Time for energy+gradient : 113.542 s Time for complete geometry iter : 126.640 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.638074 10.229740 -0.000001 C -1.903425 10.069022 -0.000002 C -3.137449 9.745993 -0.000004 C 0.637722 10.230608 0.000001 C -4.320360 9.268613 -0.000005 C 1.902768 10.067430 0.000003 C -5.432298 8.643771 -0.000006 C 3.137114 9.745262 0.000004 C -6.455029 7.881274 -0.000007 C 4.320229 9.268443 0.000005 C 5.432791 8.644466 0.000006 C -7.372451 6.995479 -0.000007 C 6.456828 7.883761 0.000007 C -8.170635 6.000235 -0.000007 C 7.374567 6.998171 0.000007 C -8.837849 4.913515 -0.000006 C -8.133340 -5.980980 0.000006 C -7.338225 -6.978634 0.000007 C -6.426515 -7.870399 0.000007 C -8.801710 -4.894889 0.000006 C -5.412311 -8.644173 0.000006 C -9.332038 -3.734644 0.000005 C -4.307752 -9.282156 0.000005 C -9.721342 -2.520136 0.000003 C -3.131368 -9.775187 0.000004 C -9.961545 -1.267359 0.000002 C -9.972348 1.278697 -0.000002 C -1.900183 -10.109012 0.000003 C -9.743143 2.533553 -0.000004 C -0.636293 -10.280315 0.000001 C -9.362805 3.750794 -0.000005 C 0.639528 -10.282589 -0.000001 C 8.788388 -4.886980 -0.000006 C 9.317908 -3.726443 -0.000005 C 9.708747 -2.512185 -0.000004 C 8.124570 -5.975773 -0.000007 C 9.957137 -1.261105 -0.000002 C 7.332983 -6.976069 -0.000007 C 9.978049 1.284668 0.000002 C 6.427659 -7.874311 -0.000007 C 9.748093 2.539360 0.000003 C 5.415638 -8.650789 -0.000006 C 4.312441 -9.291175 -0.000005 C 9.370257 3.757636 0.000005 C 3.135531 -9.782867 -0.000004 C 8.846127 4.920732 0.000006 C 1.904011 -10.115737 -0.000002 C 8.176695 6.006146 0.000007 C -10.045169 0.005384 0.000000 C 10.047875 0.011154 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.205785 19.331406 -0.000001 1 C 6.0000 0 12.011 -3.596952 19.027695 -0.000005 2 C 6.0000 0 12.011 -5.928919 18.417257 -0.000007 3 C 6.0000 0 12.011 1.205119 19.333047 0.000002 4 C 6.0000 0 12.011 -8.164297 17.515140 -0.000010 5 C 6.0000 0 12.011 3.595710 19.024686 0.000005 6 C 6.0000 0 12.011 -10.265555 16.334360 -0.000012 7 C 6.0000 0 12.011 5.928285 18.415875 0.000008 8 C 6.0000 0 12.011 -12.198237 14.893449 -0.000013 9 C 6.0000 0 12.011 8.164050 17.514818 0.000010 10 C 6.0000 0 12.011 10.266487 16.335672 0.000012 11 C 6.0000 0 12.011 -13.931913 13.219540 -0.000013 12 C 6.0000 0 12.011 12.201636 14.898148 0.000013 13 C 6.0000 0 12.011 -15.440263 11.338801 -0.000013 14 C 6.0000 0 12.011 13.935912 13.224627 0.000013 15 C 6.0000 0 12.011 -16.701115 9.285197 -0.000011 16 C 6.0000 0 12.011 -15.369785 -11.302415 0.000012 17 C 6.0000 0 12.011 -13.867236 -13.187707 0.000013 18 C 6.0000 0 12.011 -12.144353 -14.872898 0.000013 19 C 6.0000 0 12.011 -16.632821 -9.250000 0.000011 20 C 6.0000 0 12.011 -10.227785 -16.335120 0.000012 21 C 6.0000 0 12.011 -17.634995 -7.057454 0.000009 22 C 6.0000 0 12.011 -8.140472 -17.540733 0.000010 23 C 6.0000 0 12.011 -18.370674 -4.762367 0.000007 24 C 6.0000 0 12.011 -5.917427 -18.472426 0.000008 25 C 6.0000 0 12.011 -18.824591 -2.394962 0.000004 26 C 6.0000 0 12.011 -18.845007 2.416388 -0.000004 27 C 6.0000 0 12.011 -3.590826 -19.103264 0.000005 28 C 6.0000 0 12.011 -18.411872 4.787722 -0.000007 29 C 6.0000 0 12.011 -1.202419 -19.426979 0.000002 30 C 6.0000 0 12.011 -17.693137 7.087974 -0.000009 31 C 6.0000 0 12.011 1.208532 -19.431276 -0.000001 32 C 6.0000 0 12.011 16.607647 -9.235053 -0.000011 33 C 6.0000 0 12.011 17.608295 -7.041956 -0.000009 34 C 6.0000 0 12.011 18.346872 -4.747342 -0.000007 35 C 6.0000 0 12.011 15.353212 -11.292574 -0.000012 36 C 6.0000 0 12.011 18.816262 -2.383143 -0.000004 37 C 6.0000 0 12.011 13.857330 -13.182860 -0.000013 38 C 6.0000 0 12.011 18.855781 2.427671 0.000003 39 C 6.0000 0 12.011 12.146515 -14.880291 -0.000013 40 C 6.0000 0 12.011 18.421227 4.798695 0.000007 41 C 6.0000 0 12.011 10.234072 -16.347622 -0.000011 42 C 6.0000 0 12.011 8.149332 -17.557776 -0.000010 43 C 6.0000 0 12.011 17.707219 7.100902 0.000009 44 C 6.0000 0 12.011 5.925295 -18.486940 -0.000007 45 C 6.0000 0 12.011 16.716757 9.298836 0.000011 46 C 6.0000 0 12.011 3.598060 -19.115973 -0.000004 47 C 6.0000 0 12.011 15.451715 11.349971 0.000013 48 C 6.0000 0 12.011 -18.982618 0.010174 0.000000 49 C 6.0000 0 12.011 18.987733 0.021078 -0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275517045847 0.00000000 0.00000000 C 2 1 0 1.275602770672 172.56945544 0.00000000 C 1 2 3 1.275795982939 172.80038953 0.00000000 C 3 2 1 1.275605491311 172.69195399 0.00000000 C 4 1 2 1.275526982760 172.61103438 0.00000000 C 5 3 2 1.275473757698 172.64383692 0.00000000 C 6 4 1 1.275696493842 172.72191257 0.00000000 C 7 5 3 1.275688660214 172.62699156 0.00000000 C 8 6 4 1.275585814812 172.67765172 0.00000000 C 10 8 6 1.275594169334 172.66464610 0.00000000 C 9 7 5 1.275262801963 172.71119959 0.00000000 C 11 10 8 1.275666116825 172.67898886 0.00000000 C 12 9 7 1.275777709599 172.72471530 0.00000000 C 13 11 10 1.275348180446 172.62813640 0.00000000 C 14 12 9 1.275200361849 172.81913957 0.00000000 C 16 14 12 10.917250588927 144.75134175 0.00000000 C 17 16 14 1.275742457940 145.14565868 0.00000000 C 18 17 16 1.275327724259 172.92066711 0.00000000 C 17 16 14 1.275269961060 27.90776731 179.99989646 C 19 18 17 1.275671158112 172.97502464 0.00000000 C 20 17 16 1.275702033967 172.95657688 0.00000000 C 21 19 18 1.275567120676 172.66894915 0.00000000 C 22 20 17 1.275377583466 173.20866973 0.00000000 C 23 21 19 1.275523514294 172.72855125 0.00000000 C 24 22 20 1.275596698474 173.08096311 0.00000000 C 26 24 22 2.546079322234 169.38917339 0.00000000 C 25 23 21 1.275638749678 172.43163148 0.00000000 C 27 26 24 1.275616767736 169.40565848 0.00000000 C 28 25 23 1.275446347792 172.54809969 0.00000000 C 29 27 26 1.275277507490 172.99932884 0.00000000 C 30 28 25 1.275822809159 172.38351341 0.00000000 C 32 30 28 9.773255422206 146.38811479 0.00000000 C 33 32 30 1.275632317022 148.03562508 0.00000000 C 34 33 32 1.275607824748 173.31616784 0.00000000 C 33 32 30 1.275196537018 25.12030351 180.00004195 C 35 34 33 1.275499889638 173.38748563 0.00000000 C 36 33 32 1.275617806624 173.01353934 0.00000000 C 37 35 34 2.545858740432 169.24112915 0.00000000 C 38 36 33 1.275323888079 173.13140007 0.00000000 C 39 37 35 1.275590558754 169.14361778 0.00000000 C 40 38 36 1.275580457473 172.72239842 0.00000000 C 42 40 38 1.275592678965 172.63698134 0.00000000 C 41 39 37 1.275522035892 173.15495864 0.00000000 C 43 42 40 1.275491441254 172.53995046 0.00000000 C 44 41 39 1.275737149926 172.97285565 0.00000000 C 32 30 28 1.275444172627 172.38098990 0.00000000 C 46 44 41 1.275249796479 172.59362107 0.00000000 C 27 26 24 1.275394244996 3.51629019 180.00000000 C 39 37 35 1.275427099741 3.60899639 180.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.410377895799 0.00000000 0.00000000 C 2 1 0 2.410539892241 172.56945544 0.00000000 C 1 2 3 2.410905010511 172.80038953 0.00000000 C 3 2 1 2.410545033504 172.69195399 0.00000000 C 4 1 2 2.410396673844 172.61103438 0.00000000 C 5 3 2 2.410296093052 172.64383692 0.00000000 C 6 4 1 2.410717003366 172.72191257 0.00000000 C 7 5 3 2.410702199952 172.62699156 0.00000000 C 8 6 4 2.410507850309 172.67765172 0.00000000 C 10 8 6 2.410523638069 172.66464610 0.00000000 C 9 7 5 2.409897444487 172.71119959 0.00000000 C 11 10 8 2.410659599123 172.67898886 0.00000000 C 12 9 7 2.410870478904 172.72471530 0.00000000 C 13 11 10 2.410058786438 172.62813640 0.00000000 C 14 12 9 2.409779449771 172.81913957 0.00000000 C 16 14 12 20.630613748463 144.75134175 0.00000000 C 17 16 14 2.410803862922 145.14565868 0.00000000 C 18 17 16 2.410020129846 172.92066711 0.00000000 C 17 16 14 2.409910973219 27.90776731 179.99989646 C 19 18 17 2.410669125774 172.97502464 0.00000000 C 20 17 16 2.410727472684 172.95657688 0.00000000 C 21 19 18 2.410472523512 172.66894915 0.00000000 C 22 20 17 2.410114350093 173.20866973 0.00000000 C 23 21 19 2.410390119392 172.72855125 0.00000000 C 24 22 20 2.410528417451 173.08096311 0.00000000 C 26 24 22 4.811392634262 169.38917339 0.00000000 C 25 23 21 2.410607882709 172.43163148 0.00000000 C 27 26 24 2.410566342859 169.40565848 0.00000000 C 28 25 23 2.410244295837 172.54809969 0.00000000 C 29 27 26 2.409925233906 172.99932884 0.00000000 C 30 28 25 2.410955704720 172.38351341 0.00000000 C 32 30 28 18.468776184830 146.38811479 0.00000000 C 33 32 30 2.410595726752 148.03562508 0.00000000 C 34 33 32 2.410549443060 173.31616784 0.00000000 C 33 32 30 2.409772221888 25.12030351 180.00004195 C 35 34 33 2.410345475262 173.38748563 0.00000000 C 36 33 32 2.410568306072 173.01353934 0.00000000 C 37 35 34 4.810975795066 169.24112915 0.00000000 C 38 36 33 2.410012880518 173.13140007 0.00000000 C 39 37 35 2.410516815060 169.14361778 0.00000000 C 40 38 36 2.410497726405 172.72239842 0.00000000 C 42 40 38 2.410520821679 172.63698134 0.00000000 C 41 39 37 2.410387325617 173.15495864 0.00000000 C 43 42 40 2.410329510131 172.53995046 0.00000000 C 44 41 39 2.410793832229 172.97285565 0.00000000 C 32 30 28 2.410240185371 172.38098990 0.00000000 C 46 44 41 2.409872867684 172.59362107 0.00000000 C 27 26 24 2.410145835821 3.51629019 180.00000000 C 39 37 35 2.410207922292 3.60899639 180.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27332 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66596 la=0 lb=0: 7800 shell pairs la=1 lb=0: 10828 shell pairs la=1 lb=1: 3854 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.58 MB left = 7457.42 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.236652423029 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.266e-10 Time for diagonalization ... 0.183 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.579e-06 Time for construction of square roots ... 0.151 sec Total time needed ... 0.350 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303151 Total number of batches ... 4754 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.5 sec Maximum memory used throughout the entire GUESS-calculation: 73.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5371344634004345 0.00e+00 2.66e-04 6.53e-04 7.63e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.033) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5376504405121523 -5.16e-04 2.43e-04 5.02e-04 5.39e-03 0.700 2.7 ***Turning on AO-DIIS*** 3 -1903.5380199563205679 -3.70e-04 1.77e-04 3.45e-04 3.77e-03 0.700 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -1903.5382787785356413 -2.59e-04 4.20e-04 7.94e-04 2.64e-03 1.9 *** Restarting incremental Fock matrix formation *** 5 -1903.5388832291318977 -6.04e-04 4.52e-05 1.06e-04 6.90e-05 1.1 6 -1903.5388819757663441 1.25e-06 3.31e-05 6.18e-05 2.15e-04 1.1 7 -1903.5388833681508913 -1.39e-06 4.63e-06 1.13e-05 3.82e-06 1.1 8 -1903.5388833684883139 -3.37e-10 2.34e-06 6.16e-06 6.15e-06 1.2 9 -1903.5388833705592333 -2.07e-09 1.93e-06 6.21e-06 3.41e-06 1.2 10 -1903.5388833700171745 5.42e-10 1.03e-06 3.34e-06 3.00e-06 1.8 11 -1903.5388833710276231 -1.01e-09 5.04e-07 1.59e-06 4.51e-07 1.3 12 -1903.5388833709748724 5.28e-11 3.24e-07 8.31e-07 1.37e-06 1.4 13 -1903.5388833710621839 -8.73e-11 1.40e-07 4.56e-07 6.50e-08 1.4 14 -1903.5388833710539984 8.19e-12 6.85e-08 2.74e-07 1.04e-07 1.4 15 -1903.5388833710603649 -6.37e-12 8.78e-08 1.92e-07 3.31e-08 1.5 16 -1903.5388833710640029 -3.64e-12 3.95e-08 1.41e-07 8.09e-08 1.6 17 -1903.5388833710594554 4.55e-12 6.27e-08 1.57e-07 1.59e-08 1.6 18 -1903.5388833710630934 -3.64e-12 3.10e-08 8.81e-08 3.02e-08 1.6 19 -1903.5388833710612744 1.82e-12 3.10e-08 8.75e-08 5.87e-09 1.7 20 -1903.5388833710603649 9.09e-13 1.60e-08 2.84e-08 8.07e-09 1.7 21 -1903.5388833710585459 1.82e-12 1.53e-08 3.44e-08 2.96e-09 1.8 22 -1903.5388833710530889 5.46e-12 7.00e-09 1.32e-08 4.09e-09 1.8 23 -1903.5388833710603649 -7.28e-12 5.50e-09 1.39e-08 1.69e-09 1.8 24 -1903.5388833710649124 -4.55e-12 3.69e-09 6.71e-09 2.01e-09 2.2 *** Restarting incremental Fock matrix formation *** 25 -1903.5388833710530889 1.18e-11 2.61e-09 7.30e-09 1.84e-09 2.0 26 -1903.5388833710685503 -1.55e-11 1.84e-10 3.93e-10 1.01e-09 2.1 27 -1903.5388833710512699 1.73e-11 0.00e+00 0.00e+00 9.98e-10 1.2 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 28 -1903.5388833710512699 0.00e+00 0.00e+00 0.00e+00 9.98e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 28 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53888337105127 Eh -51797.92637 eV Components: Nuclear Repulsion : 3013.23665242302923 Eh 81994.33782 eV Electronic Energy : -4916.77553579408050 Eh -133792.26420 eV One Electron Energy: -8543.39408621424809 Eh -232477.57202 eV Two Electron Energy: 3626.61855042016805 Eh 98685.30782 eV Virial components: Potential Energy : -3799.22127518921934 Eh -103382.06674 eV Kinetic Energy : 1895.68239181816807 Eh 51584.14037 eV Virial Ratio : 2.00414441342431 DFT components: N(Alpha) : 149.999999509108 electrons N(Beta) : 149.999999509108 electrons N(Total) : 299.999999018216 electrons E(X) : -259.524841384345 Eh E(C) : -9.788121908528 Eh E(XC) : -269.312963292873 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.6395e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9770e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 55 sec Finished LeanSCF after 55.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019112736 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604626 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555391481435 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001546 0.000024350 -0.000000000 2 C : -0.000004652 0.000024047 -0.000000000 3 C : -0.000007679 0.000023255 -0.000000000 4 C : 0.000001566 0.000024377 0.000000000 5 C : -0.000010598 0.000022091 -0.000000000 6 C : 0.000004643 0.000023954 0.000000000 7 C : -0.000013320 0.000020519 -0.000000000 8 C : 0.000007655 0.000023189 0.000000000 9 C : -0.000015755 0.000018567 -0.000000000 10 C : 0.000010556 0.000022019 0.000000000 11 C : 0.000013246 0.000020463 0.000000000 12 C : -0.000017889 0.000016318 -0.000000000 13 C : 0.000015688 0.000018571 0.000000000 14 C : -0.000019647 0.000013820 -0.000000000 15 C : 0.000017812 0.000016314 0.000000000 16 C : -0.000021053 0.000011187 -0.000000000 17 C : -0.000019071 -0.000013399 0.000000000 18 C : -0.000017465 -0.000015772 0.000000000 19 C : -0.000015546 -0.000017992 0.000000000 20 C : -0.000020454 -0.000010957 0.000000000 21 C : -0.000013397 -0.000020126 0.000000000 22 C : -0.000021521 -0.000008367 0.000000000 23 C : -0.000010878 -0.000021951 0.000000000 24 C : -0.000022467 -0.000005716 0.000000000 25 C : -0.000008085 -0.000023522 0.000000000 26 C : -0.000023158 -0.000002958 0.000000000 27 C : -0.000023303 0.000002769 -0.000000000 28 C : -0.000004989 -0.000024575 0.000000000 29 C : -0.000022802 0.000005613 -0.000000000 30 C : -0.000001723 -0.000025216 0.000000000 31 C : -0.000022028 0.000008409 -0.000000000 32 C : 0.000001637 -0.000025289 -0.000000000 33 C : 0.000020112 -0.000010720 -0.000000000 34 C : 0.000021110 -0.000008248 -0.000000000 35 C : 0.000022092 -0.000005705 -0.000000000 36 C : 0.000018965 -0.000013180 -0.000000000 37 C : 0.000023104 -0.000003043 -0.000000000 38 C : 0.000017487 -0.000015613 -0.000000000 39 C : 0.000023550 0.000002711 0.000000000 40 C : 0.000015772 -0.000018083 -0.000000000 41 C : 0.000022941 0.000005618 0.000000000 42 C : 0.000013615 -0.000020316 -0.000000000 43 C : 0.000011054 -0.000022249 -0.000000000 44 C : 0.000022201 0.000008505 0.000000000 45 C : 0.000008132 -0.000023776 -0.000000000 46 C : 0.000021219 0.000011314 0.000000000 47 C : 0.000004957 -0.000024808 -0.000000000 48 C : 0.000019729 0.000013917 0.000000000 49 C : -0.000023419 -0.000000106 0.000000000 50 C : 0.000023603 -0.000000206 -0.000000000 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001698627 RMS gradient ... 0.0000138692 MAX gradient ... 0.0000252892 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000383538 -0.000156574 0.000000000 2 C : 0.000183784 0.000144894 -0.000000000 3 C : -0.000116645 -0.000077948 0.000000000 4 C : 0.000384810 0.000081078 -0.000000001 5 C : -0.000064329 -0.000034961 -0.000000001 6 C : -0.000338574 0.000025120 0.000000001 7 C : 0.000112047 0.000116801 -0.000000000 8 C : 0.000278426 -0.000077123 0.000000000 9 C : -0.000265567 -0.000261514 -0.000000001 10 C : -0.000087545 0.000047892 0.000000001 11 C : 0.000020700 0.000013724 0.000000000 12 C : 0.000280922 0.000305235 -0.000000001 13 C : 0.000273695 -0.000088844 0.000000001 14 C : -0.000246782 -0.000429929 -0.000000000 15 C : -0.000400332 0.000070554 -0.000000000 16 C : 0.000096954 0.000456320 -0.000000001 17 C : -0.000231372 0.000427328 0.000000000 18 C : 0.000260010 -0.000312854 0.000000001 19 C : -0.000197872 0.000331069 0.000000001 20 C : 0.000111188 -0.000443542 0.000000001 21 C : 0.000055194 -0.000153539 0.000000000 22 C : 0.000076630 0.000315357 -0.000000001 23 C : 0.000084317 0.000058017 0.000000000 24 C : 0.000090067 -0.000161869 -0.000000000 25 C : -0.000188085 -0.000069205 0.000000001 26 C : -0.000132869 0.000132810 0.000000003 27 C : -0.000064838 -0.000134605 -0.000000008 28 C : 0.000228438 0.000040939 0.000000001 29 C : 0.000096121 0.000168956 -0.000000002 30 C : -0.000347288 -0.000018493 -0.000000001 31 C : 0.000063047 -0.000331971 0.000000001 32 C : 0.000353182 -0.000017537 0.000000001 33 C : -0.000225479 -0.000525394 -0.000000001 34 C : -0.000152352 -0.000021750 -0.000000000 35 C : -0.000214182 0.000261153 0.000000001 36 C : 0.000333102 0.000395620 -0.000000000 37 C : 0.000182364 0.000087380 -0.000000003 38 C : -0.000388924 -0.000090862 -0.000000000 39 C : 0.000173937 -0.000117519 0.000000009 40 C : 0.000275795 0.000121090 -0.000000001 41 C : -0.000246788 -0.000216405 0.000000002 42 C : 0.000017586 -0.000030593 -0.000000000 43 C : -0.000074928 -0.000022843 -0.000000001 44 C : -0.000134963 -0.000029503 -0.000000000 45 C : 0.000263355 0.000070277 -0.000000000 46 C : 0.000024094 0.000550113 0.000000001 47 C : -0.000300338 -0.000075962 -0.000000000 48 C : 0.000313749 -0.000381166 0.000000000 49 C : 0.000040812 0.000052910 0.000000008 50 C : 0.000129262 0.000007869 -0.000000009 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000001 0.0000000026 0.0000234156 Norm of the Cartesian gradient ... 0.0022560499 RMS gradient ... 0.0001842057 MAX gradient ... 0.0005501131 ------- TIMINGS ------- Total SCF gradient time .... 1.251 sec Densities .... 0.032 sec ( 2.6%) One electron gradient .... 0.065 sec ( 5.2%) RI-J Coulomb gradient .... 0.360 sec ( 28.8%) XC gradient .... 0.666 sec ( 53.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555391481 Eh Current gradient norm .... 0.002256050 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.988859158 Lowest eigenvalues of augmented Hessian: -0.000013782 0.000167044 0.002444459 0.007761899 0.010586202 Length of the computed step .... 0.150531223 The final length of the internal step .... 0.150531223 Converting the step to Cartesian space: Initial RMS(Int)= 0.0119005381 Transforming coordinates: Iter 0: RMS(Cart)= 0.0231785502 RMS(Int)= 0.0119008120 done Storing new coordinates .... done The predicted energy change is .... -0.000007047 Previously predicted energy change .... -0.000012179 Actually observed energy change .... -0.000016330 Ratio of predicted to observed change .... 1.340891466 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000163304 0.0000050000 NO RMS gradient 0.0001346060 0.0001000000 NO MAX gradient 0.0004150733 0.0003000000 NO RMS step 0.0119005381 0.0020000000 NO MAX step 0.0883496068 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0468 Max(Angles) 0.10 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2755 -0.000056 0.0002 1.2757 2. B(C 2,C 1) 1.2756 0.000151 -0.0003 1.2753 3. B(C 3,C 0) 1.2758 0.000300 -0.0005 1.2753 4. B(C 4,C 2) 1.2756 0.000016 0.0001 1.2757 5. B(C 5,C 3) 1.2755 -0.000081 0.0002 1.2757 6. B(C 6,C 4) 1.2755 -0.000059 -0.0001 1.2754 7. B(C 7,C 5) 1.2757 0.000258 -0.0004 1.2753 8. B(C 8,C 6) 1.2757 0.000099 -0.0001 1.2756 9. B(C 9,C 7) 1.2756 -0.000033 0.0001 1.2757 10. B(C 10,C 9) 1.2756 0.000065 -0.0002 1.2754 11. B(C 11,C 8) 1.2753 -0.000272 0.0002 1.2754 12. B(C 12,C 10) 1.2757 0.000054 -0.0000 1.2756 13. B(C 13,C 11) 1.2758 0.000145 -0.0002 1.2756 14. B(C 14,C 12) 1.2753 -0.000205 0.0001 1.2754 15. B(C 15,C 13) 1.2752 -0.000350 0.0003 1.2755 16. B(C 17,C 16) 1.2757 0.000099 -0.0002 1.2756 17. B(C 18,C 17) 1.2753 -0.000307 0.0002 1.2755 18. B(C 19,C 16) 1.2753 -0.000387 0.0003 1.2756 19. B(C 20,C 18) 1.2757 0.000056 -0.0001 1.2756 20. B(C 21,C 19) 1.2757 0.000062 -0.0002 1.2755 21. B(C 22,C 20) 1.2756 -0.000079 -0.0001 1.2755 22. B(C 22,C 0) 19.8540 0.000017 -0.0457 19.8083 23. B(C 23,C 21) 1.2754 -0.000204 0.0003 1.2756 24. B(C 24,C 22) 1.2755 0.000041 0.0001 1.2756 25. B(C 25,C 23) 1.2756 -0.000037 -0.0001 1.2755 26. B(C 27,C 24) 1.2756 0.000198 -0.0003 1.2753 27. B(C 28,C 26) 1.2756 -0.000001 -0.0000 1.2756 28. B(C 29,C 27) 1.2754 -0.000016 0.0002 1.2756 29. B(C 30,C 28) 1.2753 -0.000179 0.0003 1.2755 30. B(C 30,C 15) 1.2757 0.000105 -0.0002 1.2756 31. B(C 31,C 29) 1.2758 0.000327 -0.0004 1.2754 32. B(C 32,C 22) 13.8140 -0.000123 0.0125 13.8265 33. B(C 32,C 0) 17.8150 -0.000033 -0.0104 17.8045 34. B(C 33,C 32) 1.2756 0.000101 -0.0002 1.2754 35. B(C 34,C 33) 1.2756 0.000189 -0.0001 1.2755 36. B(C 35,C 32) 1.2752 -0.000386 0.0004 1.2756 37. B(C 36,C 34) 1.2755 -0.000022 -0.0001 1.2754 38. B(C 37,C 35) 1.2756 0.000141 -0.0002 1.2755 39. B(C 39,C 37) 1.2753 -0.000186 0.0001 1.2754 40. B(C 40,C 38) 1.2756 -0.000003 -0.0001 1.2755 41. B(C 41,C 39) 1.2756 0.000094 -0.0000 1.2756 42. B(C 42,C 41) 1.2756 0.000092 -0.0002 1.2754 43. B(C 43,C 40) 1.2755 0.000161 -0.0001 1.2754 44. B(C 44,C 42) 1.2755 0.000015 0.0001 1.2756 45. B(C 45,C 32) 9.8079 0.000002 -0.0074 9.8005 46. B(C 45,C 22) 19.3584 -0.000002 -0.0107 19.3477 47. B(C 45,C 0) 10.8690 0.000032 0.0049 10.8739 48. B(C 45,C 43) 1.2757 0.000125 -0.0002 1.2755 49. B(C 46,C 44) 1.2757 0.000286 -0.0004 1.2753 50. B(C 46,C 31) 1.2754 -0.000025 0.0002 1.2756 51. B(C 47,C 45) 1.2752 -0.000387 0.0003 1.2756 52. B(C 47,C 14) 1.2757 0.000118 -0.0002 1.2756 53. B(C 48,C 45) 19.5203 0.000008 0.0400 19.5602 54. B(C 48,C 32) 19.4586 -0.000070 0.0468 19.5054 55. B(C 48,C 22) 10.9168 0.000093 -0.0032 10.9136 56. B(C 48,C 0) 13.8936 -0.000043 0.0001 13.8936 57. B(C 48,C 26) 1.2754 -0.000150 0.0001 1.2755 58. B(C 48,C 25) 1.2755 -0.000192 0.0002 1.2756 59. B(C 49,C 38) 1.2754 -0.000161 0.0001 1.2755 60. B(C 49,C 36) 1.2755 -0.000153 0.0001 1.2756 61. A(C 1,C 0,C 3) 172.80 0.000088 0.03 172.84 62. A(C 0,C 1,C 2) 172.57 -0.000074 0.04 172.61 63. A(C 1,C 2,C 4) 172.69 0.000009 0.05 172.74 64. A(C 0,C 3,C 5) 172.61 -0.000047 0.04 172.65 65. A(C 2,C 4,C 6) 172.64 -0.000025 0.03 172.67 66. A(C 3,C 5,C 7) 172.72 0.000038 0.05 172.77 67. A(C 4,C 6,C 8) 172.63 -0.000061 0.03 172.66 68. A(C 5,C 7,C 9) 172.68 0.000000 0.04 172.72 69. A(C 6,C 8,C 11) 172.71 -0.000014 0.02 172.73 70. A(C 7,C 9,C 10) 172.66 -0.000039 0.04 172.70 71. A(C 9,C 10,C 12) 172.68 -0.000069 0.04 172.72 72. A(C 8,C 11,C 13) 172.72 -0.000006 0.00 172.73 73. A(C 10,C 12,C 14) 172.63 -0.000063 0.01 172.64 74. A(C 11,C 13,C 15) 172.82 0.000016 -0.00 172.82 75. A(C 12,C 14,C 47) 172.94 0.000230 0.00 172.94 76. A(C 13,C 15,C 30) 172.75 -0.000041 -0.02 172.73 77. A(C 17,C 16,C 19) 173.05 0.000083 -0.00 173.05 78. A(C 16,C 17,C 18) 172.92 0.000072 -0.01 172.92 79. A(C 17,C 18,C 20) 172.98 0.000132 0.02 173.00 80. A(C 16,C 19,C 21) 172.96 0.000001 -0.03 172.92 81. A(C 18,C 20,C 22) 172.67 -0.000062 0.04 172.71 82. A(C 19,C 21,C 23) 173.21 0.000234 -0.07 173.14 83. A(C 20,C 22,C 24) 172.73 -0.000019 0.05 172.78 84. A(C 21,C 23,C 25) 173.08 0.000040 -0.03 173.05 85. A(C 22,C 24,C 27) 172.43 -0.000128 0.06 172.49 86. A(C 23,C 25,C 48) 172.91 -0.000233 -0.08 172.83 87. A(C 28,C 26,C 48) 172.92 -0.000105 -0.08 172.84 88. A(C 24,C 27,C 29) 172.55 0.000030 0.06 172.61 89. A(C 26,C 28,C 30) 173.00 0.000122 -0.03 172.97 90. A(C 27,C 29,C 31) 172.38 -0.000046 0.05 172.43 91. A(C 15,C 30,C 28) 173.05 0.000249 -0.06 172.99 92. A(C 29,C 31,C 46) 172.38 -0.000071 0.06 172.44 93. A(C 33,C 32,C 35) 173.16 -0.000188 -0.04 173.11 94. A(C 32,C 33,C 34) 173.32 0.000261 -0.07 173.25 95. A(C 33,C 34,C 36) 173.39 0.000345 -0.07 173.32 96. A(C 32,C 35,C 37) 173.01 -0.000048 0.02 173.04 97. A(C 34,C 36,C 49) 172.85 -0.000252 -0.10 172.75 98. A(C 35,C 37,C 39) 173.13 0.000242 -0.01 173.12 99. A(C 40,C 38,C 49) 172.75 -0.000218 -0.09 172.66 100. A(C 37,C 39,C 41) 172.72 -0.000016 -0.00 172.72 101. A(C 38,C 40,C 43) 173.15 0.000388 -0.06 173.09 102. A(C 39,C 41,C 42) 172.64 -0.000041 0.03 172.67 103. A(C 41,C 42,C 44) 172.54 -0.000010 0.03 172.57 104. A(C 40,C 43,C 45) 172.97 0.000267 -0.04 172.93 105. A(C 42,C 44,C 46) 172.45 -0.000028 0.04 172.49 106. A(C 43,C 45,C 47) 172.59 -0.000226 -0.03 172.56 107. A(C 31,C 46,C 44) 172.39 -0.000047 0.04 172.43 108. A(C 14,C 47,C 45) 172.71 -0.000062 0.06 172.76 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 172.97 -0.000194 -0.05 172.92 111. L(C 36,C 49,C 38,C 34, 2) 180.00 -0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 172.78 -0.000415 0.02 172.80 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 -0.00 -0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00 115. D(C 5,C 3,C 0,C 1) 0.00 0.000000 -0.00 0.00 116. D(C 6,C 4,C 2,C 1) 0.00 0.000000 -0.00 -0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 -0.00 -0.00 118. D(C 8,C 6,C 4,C 2) 0.00 0.000000 -0.00 0.00 119. D(C 9,C 7,C 5,C 3) 0.00 0.000000 -0.00 0.00 120. D(C 11,C 8,C 6,C 4) 0.00 0.000000 -0.00 -0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 -0.00 -0.00 122. D(C 12,C 10,C 9,C 7) 0.00 0.000000 -0.00 0.00 123. D(C 13,C 11,C 8,C 6) 0.00 0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 -0.00 -0.00 125. D(C 15,C 13,C 11,C 8) 0.00 -0.000000 0.00 0.00 126. D(C 47,C 14,C 12,C 10) 0.00 0.000000 0.00 0.00 127. D(C 30,C 15,C 13,C 11) -0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) -0.00 -0.000000 0.00 -0.00 129. D(C 20,C 18,C 17,C 16) 0.00 0.000000 -0.00 0.00 130. D(C 21,C 19,C 16,C 17) -0.00 -0.000000 0.00 0.00 131. D(C 22,C 20,C 18,C 17) 0.00 0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) -0.00 -0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) 0.00 0.000000 -0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 -0.000000 0.00 0.00 135. D(C 27,C 24,C 22,C 20) 0.00 0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) -0.00 -0.000000 0.00 0.00 137. D(C 28,C 26,C 25,C 23) -0.00 -0.000000 0.00 0.00 138. D(C 29,C 27,C 24,C 22) 0.00 0.000000 -0.00 0.00 139. D(C 30,C 28,C 26,C 48) -0.00 -0.000000 0.00 0.00 140. D(C 31,C 29,C 27,C 24) 0.00 0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) -0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) -0.00 -0.000000 0.00 0.00 143. D(C 46,C 31,C 29,C 27) 0.00 0.000000 -0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 0.00 0.00 145. D(C 36,C 34,C 33,C 32) -0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) -0.00 -0.000000 0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 -0.000000 0.00 0.00 148. D(C 39,C 37,C 35,C 32) -0.00 -0.000000 0.00 0.00 149. D(C 40,C 38,C 36,C 34) -0.00 -0.000000 0.00 0.00 150. D(C 41,C 39,C 37,C 35) 0.00 0.000000 0.00 0.00 151. D(C 43,C 40,C 38,C 49) -0.00 -0.000000 0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 0.000000 -0.00 -0.00 153. D(C 44,C 42,C 41,C 39) 0.00 0.000000 -0.00 0.00 154. D(C 45,C 43,C 40,C 38) -0.00 -0.000000 0.00 0.00 155. D(C 46,C 44,C 42,C 41) 0.00 0.000000 -0.00 -0.00 156. D(C 47,C 45,C 43,C 40) -0.00 -0.000000 0.00 0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 -0.00 0.00 158. D(C 44,C 46,C 31,C 29) 0.00 0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) 0.00 -0.000000 0.00 0.00 160. D(C 45,C 47,C 14,C 12) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.334 %) Internal coordinates : 0.000 s ( 0.658 %) B/P matrices and projection : 0.005 s (48.819 %) Hessian update/contruction : 0.001 s ( 5.769 %) Making the step : 0.002 s (23.390 %) Converting the step to Cartesian: 0.000 s ( 3.278 %) Storing new data : 0.000 s ( 0.388 %) Checking convergence : 0.000 s ( 1.068 %) Final printing : 0.002 s (16.295 %) Total time : 0.009 s Time for energy+gradient : 118.446 s Time for complete geometry iter : 131.237 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.638886 10.205662 0.000001 C -1.904589 10.046226 0.000002 C -3.138869 9.725316 0.000003 C 0.636443 10.205979 -0.000001 C -4.323028 9.250836 0.000004 C 1.901711 10.043134 -0.000002 C -5.436756 8.629339 0.000005 C 3.135994 9.722426 -0.000003 C -6.462088 7.870456 0.000005 C 4.320032 9.247632 -0.000004 C 5.433907 8.626476 -0.000005 C -7.382969 6.988005 0.000005 C 6.460334 7.869077 -0.000005 C -8.184868 5.995969 0.000005 C 7.381165 6.986605 -0.000005 C -8.856408 4.911525 0.000005 C -8.146412 -5.974230 -0.000005 C -7.347110 -6.968278 -0.000005 C -6.431335 -7.856096 -0.000005 C -8.819543 -4.890707 -0.000005 C -5.414047 -8.625659 -0.000004 C -9.354023 -3.732588 -0.000004 C -4.307465 -9.259933 -0.000004 C -9.746351 -2.518789 -0.000003 C -3.129844 -9.750175 -0.000003 C -9.988887 -1.266546 -0.000002 C -9.999899 1.279741 0.000001 C -1.898516 -10.082279 -0.000002 C -9.768511 2.534151 0.000003 C -0.634423 -10.253292 -0.000001 C -9.385270 3.750756 0.000004 C 0.640967 -10.256280 0.000001 C 8.808788 -4.885525 0.000005 C 9.342054 -3.726968 0.000004 C 9.735427 -2.513684 0.000003 C 8.140383 -5.971945 0.000005 C 9.985010 -1.262943 0.000002 C 7.345273 -6.969242 0.000005 C 10.004215 1.283070 -0.000001 C 6.436448 -7.864081 0.000005 C 9.771547 2.537149 -0.000003 C 5.421436 -8.636601 0.000004 C 4.316248 -9.273147 0.000004 C 9.389779 3.754069 -0.000004 C 3.137790 -9.761415 0.000003 C 8.861111 4.914842 -0.000005 C 1.905888 -10.091366 0.000002 C 8.186641 5.997532 -0.000005 C -10.073203 0.006308 -0.000000 C 10.074710 0.009488 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.207319 19.285906 0.000001 1 C 6.0000 0 12.011 -3.599152 18.984617 0.000004 2 C 6.0000 0 12.011 -5.931602 18.378183 0.000006 3 C 6.0000 0 12.011 1.202702 19.286506 -0.000001 4 C 6.0000 0 12.011 -8.169338 17.481547 0.000008 5 C 6.0000 0 12.011 3.593712 18.978773 -0.000003 6 C 6.0000 0 12.011 -10.273979 16.307087 0.000009 7 C 6.0000 0 12.011 5.926170 18.372722 -0.000005 8 C 6.0000 0 12.011 -12.211577 14.873006 0.000010 9 C 6.0000 0 12.011 8.163677 17.475491 -0.000007 10 C 6.0000 0 12.011 10.268596 16.301677 -0.000009 11 C 6.0000 0 12.011 -13.951789 13.205416 0.000010 12 C 6.0000 0 12.011 12.208262 14.870400 -0.000010 13 C 6.0000 0 12.011 -15.467160 11.330739 0.000010 14 C 6.0000 0 12.011 13.948380 13.202770 -0.000010 15 C 6.0000 0 12.011 -16.736186 9.281438 0.000009 16 C 6.0000 0 12.011 -15.394487 -11.289659 -0.000010 17 C 6.0000 0 12.011 -13.884026 -13.168138 -0.000010 18 C 6.0000 0 12.011 -12.153461 -14.845871 -0.000009 19 C 6.0000 0 12.011 -16.666521 -9.242097 -0.000009 20 C 6.0000 0 12.011 -10.231066 -16.300134 -0.000008 21 C 6.0000 0 12.011 -17.676542 -7.053568 -0.000008 22 C 6.0000 0 12.011 -8.139930 -17.498738 -0.000007 23 C 6.0000 0 12.011 -18.417934 -4.759822 -0.000006 24 C 6.0000 0 12.011 -5.914548 -18.425161 -0.000005 25 C 6.0000 0 12.011 -18.876261 -2.393425 -0.000004 26 C 6.0000 0 12.011 -18.897070 2.418360 0.000002 27 C 6.0000 0 12.011 -3.587676 -19.052746 -0.000003 28 C 6.0000 0 12.011 -18.459810 4.788852 0.000005 29 C 6.0000 0 12.011 -1.198885 -19.375914 -0.000001 30 C 6.0000 0 12.011 -17.735590 7.087902 0.000007 31 C 6.0000 0 12.011 1.211253 -19.381560 0.000001 32 C 6.0000 0 12.011 16.646196 -9.232303 0.000009 33 C 6.0000 0 12.011 17.653924 -7.042949 0.000008 34 C 6.0000 0 12.011 18.397290 -4.750175 0.000006 35 C 6.0000 0 12.011 15.383094 -11.285341 0.000010 36 C 6.0000 0 12.011 18.868934 -2.386616 0.000004 37 C 6.0000 0 12.011 13.880554 -13.169958 0.000010 38 C 6.0000 0 12.011 18.905227 2.424652 -0.000003 39 C 6.0000 0 12.011 12.163124 -14.860960 0.000009 40 C 6.0000 0 12.011 18.465547 4.794517 -0.000005 41 C 6.0000 0 12.011 10.245030 -16.320810 0.000008 42 C 6.0000 0 12.011 8.156526 -17.523707 0.000007 43 C 6.0000 0 12.011 17.744110 7.094162 -0.000008 44 C 6.0000 0 12.011 5.929564 -18.446401 0.000005 45 C 6.0000 0 12.011 16.745074 9.287705 -0.000009 46 C 6.0000 0 12.011 3.601605 -19.069919 0.000003 47 C 6.0000 0 12.011 15.470509 11.333693 -0.000010 48 C 6.0000 0 12.011 -19.035594 0.011921 -0.000001 49 C 6.0000 0 12.011 19.038442 0.017930 0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275705296941 0.00000000 0.00000000 C 2 1 0 1.275315586084 172.60539314 0.00000000 C 1 2 3 1.275328456582 172.83472553 0.00000000 C 3 2 1 1.275681547011 172.73867799 0.00000000 C 4 1 2 1.275704429601 172.65187328 0.00000000 C 5 3 2 1.275401580876 172.67247307 0.00000000 C 6 4 1 1.275268371681 172.76860276 0.00000000 C 7 5 3 1.275621662094 172.65659226 0.00000000 C 8 6 4 1.275685896735 172.71471218 0.00000000 C 10 8 6 1.275363808044 172.70422999 0.00000000 C 9 7 5 1.275437175627 172.72718372 0.00000000 C 11 10 8 1.275619775109 172.72277101 0.00000000 C 12 9 7 1.275609344014 172.72909414 0.00000000 C 13 11 10 1.275415992996 172.64214965 0.00000000 C 14 12 9 1.275532666033 172.81790031 0.00000000 C 16 14 12 10.908884626491 144.50050963 0.00000000 C 17 16 14 1.275544773329 144.92937667 0.00000000 C 18 17 16 1.275486717292 172.91424419 0.00000000 C 17 16 14 1.275589174090 28.11863928 180.00010047 C 19 18 17 1.275578737615 172.99502829 0.00000000 C 20 17 16 1.275503721620 172.92331710 0.00000000 C 21 19 18 1.275470948047 172.71366077 0.00000000 C 22 20 17 1.275628478954 173.13839521 0.00000000 C 23 21 19 1.275590010912 172.78125564 0.00000000 C 24 22 20 1.275514231816 173.04935445 0.00000000 C 26 24 22 2.546310592697 169.28638195 0.00000000 C 25 23 21 1.275327300640 172.49231180 0.00000000 C 27 26 24 1.275572731608 169.30095671 0.00000000 C 28 25 23 1.275609110304 172.61031225 0.00000000 C 29 27 26 1.275539496567 172.96640383 0.00000000 C 30 28 25 1.275393653886 172.42971954 0.00000000 C 32 30 28 9.775392379548 146.53883821 0.00000000 C 33 32 30 1.275392616241 148.04286317 0.00000000 C 34 33 32 1.275460495552 173.24788500 0.00000000 C 33 32 30 1.275568654651 25.07174242 179.99996863 C 35 34 33 1.275400486952 173.32123204 0.00000000 C 36 33 32 1.275460558385 173.03717422 0.00000000 C 37 35 34 2.546085410440 169.14715857 0.00000000 C 38 36 33 1.275421557471 173.11989073 0.00000000 C 39 37 35 1.275479812860 169.05725589 0.00000000 C 40 38 36 1.275552796580 172.71878348 0.00000000 C 42 40 38 1.275395012663 172.66575301 0.00000000 C 41 39 37 1.275398239713 173.09303935 0.00000000 C 43 42 40 1.275605172671 172.56532872 0.00000000 C 44 41 39 1.275493151136 172.93088774 0.00000000 C 45 43 42 1.275324362404 172.48848650 0.00000000 C 15 13 11 1.275561384578 172.93991283 0.00000000 C 27 26 24 1.275540637642 3.54232123 179.99999852 C 39 37 35 1.275531883906 3.60035530 179.99999829 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.410733638811 0.00000000 0.00000000 C 2 1 0 2.409997192020 172.60539314 0.00000000 C 1 2 3 2.410021513736 172.83472553 0.00000000 C 3 2 1 2.410688757947 172.73867799 0.00000000 C 4 1 2 2.410731999776 172.65187328 0.00000000 C 5 3 2 2.410159698626 172.67247307 0.00000000 C 6 4 1 2.409907969728 172.76860276 0.00000000 C 7 5 3 2.410575591855 172.65659226 0.00000000 C 8 6 4 2.410696977735 172.71471218 0.00000000 C 10 8 6 2.410088318318 172.70422999 0.00000000 C 9 7 5 2.410226962956 172.72718372 0.00000000 C 11 10 8 2.410572025971 172.72277101 0.00000000 C 12 9 7 2.410552314058 172.72909414 0.00000000 C 13 11 10 2.410186933586 172.64214965 0.00000000 C 14 12 9 2.410407413673 172.81790031 0.00000000 C 16 14 12 20.614804370612 144.50050963 0.00000000 C 17 16 14 2.410430293147 144.92937667 0.00000000 C 18 17 16 2.410320583136 172.91424419 0.00000000 C 17 16 14 2.410514198426 28.11863928 180.00010047 C 19 18 17 2.410494476346 172.99502829 0.00000000 C 20 17 16 2.410352716660 172.92331710 0.00000000 C 21 19 18 2.410290783582 172.71366077 0.00000000 C 22 20 17 2.410588473853 173.13839521 0.00000000 C 23 21 19 2.410515779790 172.78125564 0.00000000 C 24 22 20 2.410372578051 173.04935445 0.00000000 C 26 24 22 4.811829672100 169.28638195 0.00000000 C 25 23 21 2.410019329322 172.49231180 0.00000000 C 27 26 24 2.410483126637 169.30095671 0.00000000 C 28 25 23 2.410551872409 172.61031225 0.00000000 C 29 27 26 2.410420321512 172.96640383 0.00000000 C 30 28 25 2.410144718786 172.42971954 0.00000000 C 32 30 28 18.472814448967 146.53883821 0.00000000 C 33 32 30 2.410142757921 148.04286317 0.00000000 C 34 33 32 2.410271031229 173.24788500 0.00000000 C 33 32 30 2.410475422305 25.07174242 179.99996863 C 35 34 33 2.410157631409 173.32123204 0.00000000 C 36 33 32 2.410271149966 173.03717422 0.00000000 C 37 35 34 4.811404139304 169.14715857 0.00000000 C 38 36 33 2.410197448919 173.11989073 0.00000000 C 39 37 35 2.410307535650 169.05725589 0.00000000 C 40 38 36 2.410445454894 172.71878348 0.00000000 C 42 40 38 2.410147286502 172.66575301 0.00000000 C 41 39 37 2.410153384742 173.09303935 0.00000000 C 43 42 40 2.410544431362 172.56532872 0.00000000 C 44 41 39 2.410332741340 172.93088774 0.00000000 C 45 43 42 2.410013776860 172.48848650 0.00000000 C 15 13 11 2.410461683857 172.93991283 0.00000000 C 27 26 24 2.410422477830 3.54232123 179.99999852 C 39 37 35 2.410405935667 3.60035530 179.99999829 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27329 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66580 la=0 lb=0: 7800 shell pairs la=1 lb=0: 10824 shell pairs la=1 lb=1: 3855 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.58 MB left = 7457.42 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.262672591694 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.451e-10 Time for diagonalization ... 0.182 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.579e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.351 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303144 Total number of batches ... 4752 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.0 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5380662971424499 0.00e+00 1.79e-04 2.98e-04 4.70e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.033) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5383101578431706 -2.44e-04 1.65e-04 2.79e-04 3.32e-03 0.700 2.0 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -1903.5384847761856690 -1.75e-04 4.03e-04 7.20e-04 2.32e-03 1.9 *** Restarting incremental Fock matrix formation *** 4 -1903.5388925164083957 -4.08e-04 5.56e-05 1.89e-04 7.55e-05 1.9 5 -1903.5388907148267208 1.80e-06 4.15e-05 1.27e-04 2.50e-04 1.1 6 -1903.5388927475946730 -2.03e-06 1.41e-05 8.21e-05 1.10e-05 1.1 7 -1903.5388926990167420 4.86e-08 9.84e-06 6.42e-05 1.92e-05 1.8 8 -1903.5388927653370956 -6.63e-08 3.72e-06 1.80e-05 3.03e-06 1.2 9 -1903.5388927621675066 3.17e-09 2.43e-06 1.23e-05 5.45e-06 1.3 10 -1903.5388927666876953 -4.52e-09 1.46e-06 7.23e-06 1.09e-06 1.3 11 -1903.5388927660155787 6.72e-10 1.03e-06 4.92e-06 3.05e-06 1.4 12 -1903.5388927668577708 -8.42e-10 5.89e-07 2.97e-06 4.91e-07 1.4 13 -1903.5388927667522694 1.06e-10 4.16e-07 2.03e-06 1.08e-06 1.4 14 -1903.5388927668759607 -1.24e-10 1.73e-07 6.08e-07 9.22e-08 1.5 15 -1903.5388927668832366 -7.28e-12 1.14e-07 4.17e-07 2.04e-07 1.5 16 -1903.5388927668841461 -9.09e-13 8.33e-08 2.17e-07 2.89e-08 1.6 17 -1903.5388927668750512 9.09e-12 4.73e-08 1.58e-07 7.76e-08 2.1 18 -1903.5388927668841461 -9.09e-12 5.15e-08 1.21e-07 1.26e-08 1.7 19 -1903.5388927668768702 7.28e-12 2.47e-08 5.62e-08 2.99e-08 1.7 20 -1903.5388927668795986 -2.73e-12 2.58e-08 6.20e-08 5.41e-09 1.8 21 -1903.5388927668805081 -9.09e-13 1.49e-08 3.04e-08 8.83e-09 1.8 22 -1903.5388927668814176 -9.09e-13 9.63e-09 2.36e-08 2.87e-09 1.9 23 -1903.5388927668841461 -2.73e-12 5.62e-09 8.86e-09 3.99e-09 1.9 *** Restarting incremental Fock matrix formation *** 24 -1903.5388927668923316 -8.19e-12 5.28e-09 1.08e-08 2.77e-09 2.1 25 -1903.5388927668759607 1.64e-11 2.98e-09 5.91e-09 3.11e-09 2.0 26 -1903.5388927668750512 9.09e-13 1.38e-09 2.86e-09 2.17e-09 3.8 27 -1903.5388927668841461 -9.09e-12 1.21e-09 2.28e-09 1.19e-09 2.7 28 -1903.5388927668805081 3.64e-12 1.18e-09 1.88e-09 2.07e-09 2.2 29 -1903.5388927668914221 -1.09e-11 0.00e+00 0.00e+00 9.98e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 30 -1903.5388927668914221 0.00e+00 0.00e+00 0.00e+00 9.98e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 30 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53889276689142 Eh -51797.92663 eV Components: Nuclear Repulsion : 3013.26267259169390 Eh 81995.04587 eV Electronic Energy : -4916.80156535858532 Eh -133792.97250 eV One Electron Energy: -8543.44608829273602 Eh -232478.98707 eV Two Electron Energy: 3626.64452293415070 Eh 98686.01457 eV Virial components: Potential Energy : -3799.22623124235042 Eh -103382.20160 eV Kinetic Energy : 1895.68733847545900 Eh 51584.27497 eV Virial Ratio : 2.00414179813943 DFT components: N(Alpha) : 149.999999505604 electrons N(Beta) : 149.999999505604 electrons N(Total) : 299.999999011208 electrons E(X) : -259.525873551852 Eh E(C) : -9.788158571951 Eh E(XC) : -269.314032123803 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.3231e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9752e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 2 sec Finished LeanSCF after 62.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.9 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019113206 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604632 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555401341182 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001524 0.000024222 0.000000000 2 C : -0.000004600 0.000023928 0.000000000 3 C : -0.000007600 0.000023151 0.000000000 4 C : 0.000001555 0.000024244 -0.000000000 5 C : -0.000010501 0.000022020 0.000000000 6 C : 0.000004602 0.000023822 -0.000000000 7 C : -0.000013214 0.000020485 0.000000000 8 C : 0.000007584 0.000023072 -0.000000000 9 C : -0.000015658 0.000018578 0.000000000 10 C : 0.000010462 0.000021926 -0.000000000 11 C : 0.000013139 0.000020401 -0.000000000 12 C : -0.000017819 0.000016372 0.000000000 13 C : 0.000015580 0.000018556 -0.000000000 14 C : -0.000019622 0.000013908 0.000000000 15 C : 0.000017710 0.000016345 -0.000000000 16 C : -0.000021091 0.000011296 0.000000000 17 C : -0.000019057 -0.000013504 -0.000000000 18 C : -0.000017393 -0.000015841 -0.000000000 19 C : -0.000015430 -0.000018001 -0.000000000 20 C : -0.000020510 -0.000011080 -0.000000000 21 C : -0.000013260 -0.000020067 -0.000000000 22 C : -0.000021645 -0.000008487 -0.000000000 23 C : -0.000010748 -0.000021832 -0.000000000 24 C : -0.000022625 -0.000005807 -0.000000000 25 C : -0.000007985 -0.000023360 -0.000000000 26 C : -0.000023356 -0.000003008 -0.000000000 27 C : -0.000023499 0.000002817 0.000000000 28 C : -0.000004935 -0.000024393 -0.000000000 29 C : -0.000022954 0.000005700 0.000000000 30 C : -0.000001717 -0.000025038 -0.000000000 31 C : -0.000022136 0.000008521 0.000000000 32 C : 0.000001597 -0.000025124 0.000000000 33 C : 0.000020181 -0.000010838 0.000000000 34 C : 0.000021258 -0.000008363 0.000000000 35 C : 0.000022285 -0.000005799 0.000000000 36 C : 0.000018948 -0.000013279 0.000000000 37 C : 0.000023319 -0.000003094 0.000000000 38 C : 0.000017431 -0.000015691 0.000000000 39 C : 0.000023742 0.000002785 -0.000000000 40 C : 0.000015692 -0.000018122 0.000000000 41 C : 0.000023093 0.000005727 -0.000000000 42 C : 0.000013515 -0.000020306 0.000000000 43 C : 0.000010949 -0.000022199 0.000000000 44 C : 0.000022287 0.000008620 -0.000000000 45 C : 0.000008035 -0.000023681 0.000000000 46 C : 0.000021222 0.000011416 -0.000000000 47 C : 0.000004884 -0.000024675 0.000000000 48 C : 0.000019647 0.000013979 -0.000000000 49 C : -0.000023621 -0.000000108 -0.000000000 50 C : 0.000023781 -0.000000192 0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0001698492 RMS gradient ... 0.0000138681 MAX gradient ... 0.0000251243 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000220319 -0.000133648 -0.000000001 2 C : -0.000195346 0.000054973 0.000000000 3 C : 0.000183276 -0.000000220 -0.000000001 4 C : -0.000185094 0.000088602 0.000000001 5 C : -0.000140166 -0.000077459 0.000000001 6 C : 0.000176865 -0.000111293 -0.000000001 7 C : 0.000106558 0.000105642 -0.000000000 8 C : -0.000174643 0.000054998 0.000000000 9 C : -0.000053511 -0.000081316 0.000000001 10 C : 0.000134984 -0.000086031 -0.000000001 11 C : -0.000128014 0.000072721 0.000000000 12 C : 0.000035136 0.000050421 0.000000000 13 C : 0.000147228 0.000026634 -0.000000001 14 C : 0.000065410 0.000013973 0.000000001 15 C : -0.000199653 -0.000120017 0.000000000 16 C : -0.000160620 -0.000000507 0.000000001 17 C : 0.000089191 -0.000015048 -0.000000000 18 C : 0.000009502 -0.000059536 0.000000000 19 C : 0.000010967 0.000155492 -0.000000000 20 C : -0.000150249 0.000019801 -0.000000001 21 C : 0.000065463 -0.000142203 0.000000000 22 C : 0.000198972 -0.000106532 -0.000000000 23 C : -0.000016855 0.000126871 -0.000000000 24 C : 0.000032199 0.000143282 0.000000000 25 C : 0.000143108 -0.000164596 -0.000000000 26 C : -0.000134218 -0.000117425 -0.000000004 27 C : -0.000078867 0.000077128 0.000000010 28 C : -0.000165126 0.000149302 -0.000000001 29 C : 0.000034951 -0.000126443 0.000000003 30 C : 0.000187350 -0.000042982 0.000000001 31 C : 0.000179165 0.000084335 0.000000000 32 C : -0.000193797 -0.000020438 -0.000000001 33 C : 0.000149289 0.000139785 0.000000000 34 C : -0.000168722 -0.000030353 0.000000000 35 C : -0.000270047 0.000129377 -0.000000001 36 C : -0.000053568 -0.000103811 0.000000001 37 C : 0.000195635 -0.000190236 0.000000005 38 C : -0.000192025 0.000100246 -0.000000000 39 C : 0.000185810 0.000182394 -0.000000011 40 C : 0.000152760 0.000000227 0.000000001 41 C : -0.000282318 -0.000127955 -0.000000003 42 C : -0.000127382 -0.000097615 -0.000000000 43 C : 0.000145912 0.000105605 0.000000001 44 C : -0.000176215 0.000013049 -0.000000000 45 C : -0.000176625 -0.000062043 -0.000000000 46 C : 0.000388028 -0.000080629 -0.000000001 47 C : 0.000192385 0.000048182 0.000000001 48 C : -0.000090469 0.000104432 -0.000000001 49 C : 0.000031275 0.000050995 -0.000000010 50 C : 0.000051789 -0.000000135 0.000000011 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000001 -0.0000000020 0.0000306343 Norm of the Cartesian gradient ... 0.0013230138 RMS gradient ... 0.0001080236 MAX gradient ... 0.0003880282 ------- TIMINGS ------- Total SCF gradient time .... 1.268 sec Densities .... 0.030 sec ( 2.3%) One electron gradient .... 0.067 sec ( 5.3%) RI-J Coulomb gradient .... 0.351 sec ( 27.7%) XC gradient .... 0.679 sec ( 53.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555401341 Eh Current gradient norm .... 0.001323014 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.992719926 Lowest eigenvalues of augmented Hessian: -0.000011003 0.000153538 0.002198689 0.007427482 0.010584550 Length of the computed step .... 0.121328912 The final length of the internal step .... 0.121328912 Converting the step to Cartesian space: Initial RMS(Int)= 0.0095918927 Transforming coordinates: Iter 0: RMS(Cart)= 0.0196394526 RMS(Int)= 0.0095921506 done Storing new coordinates .... done The predicted energy change is .... -0.000005582 Previously predicted energy change .... -0.000007047 Actually observed energy change .... -0.000009860 Ratio of predicted to observed change .... 1.399095755 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000098597 0.0000050000 NO RMS gradient 0.0000961910 0.0001000000 YES MAX gradient 0.0003610731 0.0003000000 NO RMS step 0.0095918927 0.0020000000 NO MAX step 0.0738899575 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0391 Max(Angles) 0.12 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2757 0.000035 0.0001 1.2758 2. B(C 2,C 1) 1.2753 -0.000149 -0.0001 1.2752 3. B(C 3,C 0) 1.2753 -0.000175 -0.0003 1.2750 4. B(C 4,C 2) 1.2757 0.000027 0.0000 1.2757 5. B(C 5,C 3) 1.2757 0.000016 0.0001 1.2758 6. B(C 6,C 4) 1.2754 -0.000134 0.0000 1.2754 7. B(C 7,C 5) 1.2753 -0.000177 -0.0002 1.2750 8. B(C 8,C 6) 1.2756 0.000013 -0.0001 1.2755 9. B(C 9,C 7) 1.2757 0.000005 0.0001 1.2757 10. B(C 10,C 9) 1.2754 -0.000155 -0.0001 1.2753 11. B(C 11,C 8) 1.2754 -0.000079 0.0002 1.2756 12. B(C 12,C 10) 1.2756 -0.000010 -0.0000 1.2756 13. B(C 13,C 11) 1.2756 -0.000017 -0.0001 1.2755 14. B(C 14,C 12) 1.2754 -0.000100 0.0001 1.2755 15. B(C 15,C 13) 1.2755 0.000032 0.0003 1.2758 16. B(C 17,C 16) 1.2755 -0.000094 -0.0001 1.2754 17. B(C 18,C 17) 1.2755 -0.000143 0.0002 1.2757 18. B(C 19,C 16) 1.2756 -0.000032 0.0003 1.2758 19. B(C 20,C 18) 1.2756 -0.000053 -0.0001 1.2755 20. B(C 21,C 19) 1.2755 -0.000118 -0.0001 1.2754 21. B(C 22,C 20) 1.2755 -0.000190 0.0000 1.2755 22. B(C 22,C 0) 19.8083 0.000020 -0.0355 19.7727 23. B(C 23,C 21) 1.2756 0.000056 0.0002 1.2758 24. B(C 24,C 22) 1.2756 0.000062 0.0000 1.2756 25. B(C 25,C 23) 1.2755 -0.000085 -0.0000 1.2755 26. B(C 27,C 24) 1.2753 -0.000125 -0.0002 1.2752 27. B(C 28,C 26) 1.2756 -0.000014 -0.0000 1.2755 28. B(C 29,C 27) 1.2756 0.000070 0.0001 1.2757 29. B(C 30,C 28) 1.2755 0.000109 0.0002 1.2757 30. B(C 30,C 15) 1.2756 -0.000039 -0.0001 1.2755 31. B(C 31,C 29) 1.2754 -0.000123 -0.0003 1.2751 32. B(C 32,C 22) 13.8265 -0.000113 0.0151 13.8416 33. B(C 32,C 0) 17.8046 -0.000068 -0.0056 17.7989 34. B(C 33,C 32) 1.2754 -0.000103 -0.0001 1.2753 35. B(C 34,C 33) 1.2755 0.000002 -0.0001 1.2754 36. B(C 35,C 32) 1.2756 0.000092 0.0003 1.2758 37. B(C 36,C 34) 1.2754 -0.000065 -0.0000 1.2754 38. B(C 37,C 35) 1.2755 -0.000012 -0.0001 1.2754 39. B(C 39,C 37) 1.2754 -0.000065 0.0001 1.2756 40. B(C 40,C 38) 1.2755 -0.000060 -0.0000 1.2755 41. B(C 41,C 39) 1.2756 0.000044 -0.0000 1.2755 42. B(C 42,C 41) 1.2754 -0.000115 -0.0001 1.2753 43. B(C 43,C 40) 1.2754 0.000005 -0.0001 1.2753 44. B(C 44,C 42) 1.2756 0.000063 0.0001 1.2757 45. B(C 45,C 32) 9.8005 -0.000063 -0.0049 9.7956 46. B(C 45,C 22) 19.3478 -0.000035 -0.0074 19.3403 47. B(C 45,C 0) 10.8739 0.000026 0.0030 10.8769 48. B(C 45,C 43) 1.2755 -0.000088 -0.0001 1.2754 49. B(C 46,C 44) 1.2753 -0.000125 -0.0002 1.2751 50. B(C 46,C 31) 1.2756 0.000073 0.0001 1.2757 51. B(C 47,C 45) 1.2756 0.000070 0.0002 1.2758 52. B(C 47,C 14) 1.2756 -0.000052 -0.0001 1.2754 53. B(C 48,C 45) 19.5602 0.000005 0.0305 19.5907 54. B(C 48,C 32) 19.5054 -0.000061 0.0391 19.5445 55. B(C 48,C 22) 10.9136 0.000101 -0.0062 10.9074 56. B(C 48,C 0) 13.8936 -0.000021 0.0016 13.8953 57. B(C 48,C 26) 1.2755 0.000046 0.0001 1.2756 58. B(C 48,C 25) 1.2756 0.000009 0.0001 1.2757 59. B(C 49,C 38) 1.2755 0.000082 0.0001 1.2756 60. B(C 49,C 36) 1.2756 0.000082 0.0001 1.2757 61. A(C 1,C 0,C 3) 172.83 0.000047 0.01 172.85 62. A(C 0,C 1,C 2) 172.61 -0.000099 0.04 172.64 63. A(C 1,C 2,C 4) 172.74 -0.000007 0.03 172.77 64. A(C 0,C 3,C 5) 172.65 -0.000040 0.03 172.69 65. A(C 2,C 4,C 6) 172.67 -0.000036 0.03 172.70 66. A(C 3,C 5,C 7) 172.77 0.000082 0.02 172.79 67. A(C 4,C 6,C 8) 172.66 -0.000072 0.04 172.69 68. A(C 5,C 7,C 9) 172.71 0.000046 0.02 172.74 69. A(C 6,C 8,C 11) 172.73 -0.000014 0.02 172.75 70. A(C 7,C 9,C 10) 172.70 0.000030 0.03 172.73 71. A(C 9,C 10,C 12) 172.72 -0.000010 0.04 172.76 72. A(C 8,C 11,C 13) 172.73 -0.000013 0.01 172.74 73. A(C 10,C 12,C 14) 172.64 -0.000044 0.02 172.66 74. A(C 11,C 13,C 15) 172.82 0.000023 0.00 172.82 75. A(C 12,C 14,C 47) 172.94 0.000217 -0.03 172.91 76. A(C 13,C 15,C 30) 172.73 -0.000053 -0.00 172.73 77. A(C 17,C 16,C 19) 173.05 0.000072 -0.04 173.01 78. A(C 16,C 17,C 18) 172.91 0.000038 -0.03 172.88 79. A(C 17,C 18,C 20) 173.00 0.000119 -0.02 172.97 80. A(C 16,C 19,C 21) 172.92 -0.000030 -0.04 172.88 81. A(C 18,C 20,C 22) 172.71 -0.000074 0.03 172.75 82. A(C 19,C 21,C 23) 173.14 0.000187 -0.10 173.04 83. A(C 20,C 22,C 24) 172.78 -0.000029 0.04 172.82 84. A(C 21,C 23,C 25) 173.05 0.000059 -0.05 173.00 85. A(C 22,C 24,C 27) 172.49 -0.000123 0.07 172.56 86. A(C 23,C 25,C 48) 172.83 -0.000226 -0.02 172.81 87. A(C 28,C 26,C 48) 172.84 -0.000105 -0.03 172.81 88. A(C 24,C 27,C 29) 172.61 0.000057 0.05 172.66 89. A(C 26,C 28,C 30) 172.97 0.000140 -0.04 172.93 90. A(C 27,C 29,C 31) 172.43 -0.000028 0.06 172.49 91. A(C 15,C 30,C 28) 172.99 0.000214 -0.08 172.92 92. A(C 29,C 31,C 46) 172.44 -0.000033 0.07 172.51 93. A(C 33,C 32,C 35) 173.11 -0.000277 -0.03 173.08 94. A(C 32,C 33,C 34) 173.25 0.000200 -0.11 173.14 95. A(C 33,C 34,C 36) 173.32 0.000337 -0.12 173.20 96. A(C 32,C 35,C 37) 173.04 -0.000046 -0.01 173.03 97. A(C 34,C 36,C 49) 172.75 -0.000226 -0.03 172.71 98. A(C 35,C 37,C 39) 173.12 0.000210 -0.06 173.06 99. A(C 40,C 38,C 49) 172.66 -0.000198 -0.02 172.64 100. A(C 37,C 39,C 41) 172.72 -0.000028 0.00 172.72 101. A(C 38,C 40,C 43) 173.09 0.000361 -0.10 173.00 102. A(C 39,C 41,C 42) 172.67 -0.000023 0.04 172.70 103. A(C 41,C 42,C 44) 172.57 0.000020 0.03 172.60 104. A(C 40,C 43,C 45) 172.93 0.000192 -0.06 172.87 105. A(C 42,C 44,C 46) 172.49 -0.000002 0.05 172.54 106. A(C 43,C 45,C 47) 172.57 -0.000351 0.03 172.60 107. A(C 31,C 46,C 44) 172.43 -0.000010 0.06 172.49 108. A(C 14,C 47,C 45) 172.76 -0.000050 0.05 172.81 109. L(C 25,C 48,C 26,C 23, 2) 180.00 0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 172.92 -0.000142 -0.00 172.91 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 172.80 -0.000262 0.07 172.87 113. D(C 2,C 1,C 0,C 3) -0.00 -0.000000 0.00 0.00 114. D(C 4,C 2,C 1,C 0) -0.00 -0.000000 0.00 -0.00 115. D(C 5,C 3,C 0,C 1) -0.00 -0.000000 0.00 -0.00 116. D(C 6,C 4,C 2,C 1) -0.00 -0.000000 0.00 0.00 117. D(C 7,C 5,C 3,C 0) -0.00 -0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) -0.00 -0.000000 0.00 -0.00 119. D(C 9,C 7,C 5,C 3) -0.00 -0.000000 0.00 -0.00 120. D(C 11,C 8,C 6,C 4) -0.00 -0.000000 0.00 -0.00 121. D(C 10,C 9,C 7,C 5) -0.00 -0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 -0.000000 0.00 -0.00 123. D(C 13,C 11,C 8,C 6) -0.00 -0.000000 -0.00 -0.00 124. D(C 14,C 12,C 10,C 9) -0.00 -0.000000 0.00 -0.00 125. D(C 15,C 13,C 11,C 8) -0.00 0.000000 -0.00 -0.00 126. D(C 47,C 14,C 12,C 10) -0.00 -0.000000 -0.00 -0.00 127. D(C 30,C 15,C 13,C 11) -0.00 0.000000 -0.00 -0.00 128. D(C 18,C 17,C 16,C 19) -0.00 0.000000 0.00 -0.00 129. D(C 20,C 18,C 17,C 16) -0.00 -0.000000 0.00 -0.00 130. D(C 21,C 19,C 16,C 17) -0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) -0.00 -0.000000 0.00 0.00 132. D(C 23,C 21,C 19,C 16) -0.00 0.000000 -0.00 -0.00 133. D(C 24,C 22,C 20,C 18) -0.00 -0.000000 0.00 -0.00 134. D(C 25,C 23,C 21,C 19) -0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 0.00 0.00 136. D(C 48,C 25,C 23,C 21) 0.00 0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 0.000000 -0.00 -0.00 138. D(C 29,C 27,C 24,C 22) -0.00 -0.000000 0.00 0.00 139. D(C 30,C 28,C 26,C 48) 0.00 0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 0.00 0.00 141. D(C 15,C 30,C 28,C 26) 0.00 0.000000 -0.00 -0.00 142. D(C 28,C 30,C 15,C 13) 0.00 0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) -0.00 -0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) -0.00 0.000000 -0.00 -0.00 146. D(C 37,C 35,C 32,C 33) -0.00 0.000000 -0.00 -0.00 147. D(C 49,C 36,C 34,C 33) 0.00 0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) -0.00 0.000000 0.00 -0.00 149. D(C 40,C 38,C 36,C 34) 0.00 0.000000 -0.00 -0.00 150. D(C 41,C 39,C 37,C 35) -0.00 -0.000000 0.00 -0.00 151. D(C 43,C 40,C 38,C 49) 0.00 0.000000 -0.00 -0.00 152. D(C 42,C 41,C 39,C 37) -0.00 -0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) -0.00 -0.000000 0.00 -0.00 154. D(C 45,C 43,C 40,C 38) 0.00 0.000000 -0.00 -0.00 155. D(C 46,C 44,C 42,C 41) -0.00 -0.000000 0.00 0.00 156. D(C 47,C 45,C 43,C 40) 0.00 0.000000 -0.00 -0.00 157. D(C 31,C 46,C 44,C 42) -0.00 -0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 0.00 0.00 159. D(C 14,C 47,C 45,C 43) -0.00 0.000000 -0.00 -0.00 160. D(C 45,C 47,C 14,C 12) -0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.320 %) Internal coordinates : 0.000 s ( 0.640 %) B/P matrices and projection : 0.005 s (48.805 %) Hessian update/contruction : 0.001 s ( 5.793 %) Making the step : 0.002 s (23.181 %) Converting the step to Cartesian: 0.000 s ( 2.976 %) Storing new data : 0.000 s ( 0.384 %) Checking convergence : 0.000 s ( 1.440 %) Final printing : 0.002 s (16.439 %) Total time : 0.009 s Time for energy+gradient : 123.908 s Time for complete geometry iter : 137.136 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 22 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.638609 10.187099 -0.000001 C -1.904450 10.027890 -0.000002 C -3.138866 9.708103 -0.000003 C 0.636434 10.187441 0.000001 C -4.323748 9.235368 -0.000004 C 1.901908 10.025345 0.000002 C -5.438713 8.616060 -0.000005 C 3.136249 9.705866 0.000003 C -6.465954 7.859897 -0.000005 C 4.320950 9.232583 0.000004 C 5.435810 8.613416 0.000005 C -7.389549 6.980015 -0.000006 C 6.463976 7.858463 0.000005 C -8.194442 5.990584 -0.000005 C 7.387250 6.978397 0.000006 C -8.869524 4.908033 -0.000005 C -8.162049 -5.972195 0.000005 C -7.359214 -6.963200 0.000005 C -6.439570 -7.847265 0.000005 C -8.838543 -4.890473 0.000005 C -5.418811 -8.612062 0.000005 C -9.375593 -3.733685 0.000004 C -4.309673 -9.241846 0.000004 C -9.768581 -2.519933 0.000003 C -3.130394 -9.728148 0.000003 C -10.010729 -1.267663 0.000002 C -10.020217 1.278821 -0.000001 C -1.898533 -10.057651 0.000002 C -9.787453 2.532948 -0.000003 C -0.634148 -10.227228 0.000001 C -9.401955 3.749023 -0.000004 C 0.640989 -10.230142 -0.000001 C 8.828404 -4.885321 -0.000005 C 9.364955 -3.728414 -0.000004 C 9.759411 -2.515580 -0.000003 C 8.156160 -5.969692 -0.000005 C 10.007517 -1.264565 -0.000002 C 7.357638 -6.964127 -0.000005 C 10.023826 1.281716 0.000001 C 6.444707 -7.854969 -0.000005 C 9.790093 2.535564 0.000003 C 5.426295 -8.622935 -0.000005 C 4.318745 -9.255213 -0.000004 C 9.405242 3.751437 0.000004 C 3.138664 -9.739712 -0.000003 C 8.872489 4.910199 0.000005 C 1.906222 -10.066784 -0.000002 C 8.194712 5.991105 0.000005 C -10.094289 0.005335 0.000000 C 10.094965 0.008093 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.206797 19.250827 -0.000001 1 C 6.0000 0 12.011 -3.598888 18.949965 -0.000004 2 C 6.0000 0 12.011 -5.931598 18.345656 -0.000006 3 C 6.0000 0 12.011 1.202687 19.251473 0.000001 4 C 6.0000 0 12.011 -8.170700 17.452316 -0.000008 5 C 6.0000 0 12.011 3.594084 18.945156 0.000004 6 C 6.0000 0 12.011 -10.277678 16.281994 -0.000009 7 C 6.0000 0 12.011 5.926652 18.341429 0.000006 8 C 6.0000 0 12.011 -12.218883 14.853054 -0.000010 9 C 6.0000 0 12.011 8.165412 17.447054 0.000008 10 C 6.0000 0 12.011 10.272193 16.276997 0.000009 11 C 6.0000 0 12.011 -13.964223 13.190318 -0.000010 12 C 6.0000 0 12.011 12.215145 14.850344 0.000010 13 C 6.0000 0 12.011 -15.485251 11.320564 -0.000010 14 C 6.0000 0 12.011 13.959879 13.187259 0.000010 15 C 6.0000 0 12.011 -16.760970 9.274837 -0.000009 16 C 6.0000 0 12.011 -15.424037 -11.285812 0.000010 17 C 6.0000 0 12.011 -13.906899 -13.158542 0.000010 18 C 6.0000 0 12.011 -12.169024 -14.829182 0.000010 19 C 6.0000 0 12.011 -16.702427 -9.241654 0.000009 20 C 6.0000 0 12.011 -10.240069 -16.274439 0.000009 21 C 6.0000 0 12.011 -17.717304 -7.055642 0.000008 22 C 6.0000 0 12.011 -8.144102 -17.464559 0.000007 23 C 6.0000 0 12.011 -18.459943 -4.761984 0.000006 24 C 6.0000 0 12.011 -5.915588 -18.383535 0.000006 25 C 6.0000 0 12.011 -18.917537 -2.395537 0.000003 26 C 6.0000 0 12.011 -18.935465 2.416622 -0.000002 27 C 6.0000 0 12.011 -3.587708 -19.006205 0.000003 28 C 6.0000 0 12.011 -18.495605 4.786578 -0.000005 29 C 6.0000 0 12.011 -1.198366 -19.326660 0.000001 30 C 6.0000 0 12.011 -17.767119 7.084628 -0.000007 31 C 6.0000 0 12.011 1.211293 -19.332166 -0.000001 32 C 6.0000 0 12.011 16.683265 -9.231918 -0.000009 33 C 6.0000 0 12.011 17.697200 -7.045681 -0.000008 34 C 6.0000 0 12.011 18.442614 -4.753756 -0.000006 35 C 6.0000 0 12.011 15.412908 -11.281083 -0.000010 36 C 6.0000 0 12.011 18.911467 -2.389682 -0.000003 37 C 6.0000 0 12.011 13.903920 -13.160292 -0.000010 38 C 6.0000 0 12.011 18.942286 2.422091 0.000003 39 C 6.0000 0 12.011 12.178732 -14.843739 -0.000010 40 C 6.0000 0 12.011 18.500594 4.791521 0.000005 41 C 6.0000 0 12.011 10.254211 -16.294985 -0.000009 42 C 6.0000 0 12.011 8.161245 -17.489818 -0.000007 43 C 6.0000 0 12.011 17.773332 7.089189 0.000008 44 C 6.0000 0 12.011 5.931216 -18.405388 -0.000006 45 C 6.0000 0 12.011 16.766573 9.278931 0.000009 46 C 6.0000 0 12.011 3.602237 -19.023465 -0.000003 47 C 6.0000 0 12.011 15.485761 11.321547 0.000010 48 C 6.0000 0 12.011 -19.075443 0.010081 0.000001 49 C 6.0000 0 12.011 19.076719 0.015293 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275813112898 0.00000000 0.00000000 C 2 1 0 1.275165660584 172.64494353 0.00000000 C 1 2 3 1.275043986821 172.84673551 0.00000000 C 3 2 1 1.275705100506 172.77305454 0.00000000 C 4 1 2 1.275812363097 172.68528172 0.00000000 C 5 3 2 1.275417283028 172.70064902 0.00000000 C 6 4 1 1.275015810888 172.78820589 0.00000000 C 7 5 3 1.275541669475 172.69281720 0.00000000 C 8 6 4 1.275740358990 172.73465006 0.00000000 C 10 8 6 1.275257301941 172.72971594 0.00000000 C 9 7 5 1.275624922500 172.74563034 0.00000000 C 11 10 8 1.275569955281 172.75800936 0.00000000 C 12 9 7 1.275471256378 172.73957247 0.00000000 C 13 11 10 1.275519989903 172.66126080 0.00000000 C 14 12 9 1.275795294042 172.81973413 0.00000000 C 16 14 12 10.903204301920 144.33187973 0.00000000 C 17 16 14 1.275396286325 144.70869646 0.00000000 C 18 17 16 1.275662787240 172.88161598 0.00000000 C 17 16 14 1.275839995443 28.30095489 179.99991068 C 19 18 17 1.275485983649 172.97218898 0.00000000 C 20 17 16 1.275374576952 172.88223050 0.00000000 C 21 19 18 1.275466605165 172.74637118 0.00000000 C 22 20 17 1.275786981697 173.03735160 0.00000000 C 23 21 19 1.275612519899 172.82136157 0.00000000 C 24 22 20 1.275466751068 173.00317090 0.00000000 C 26 24 22 2.546502294790 169.26939863 0.00000000 C 25 23 21 1.275168064088 172.56524091 0.00000000 C 27 26 24 1.275544340177 169.27217440 0.00000000 C 28 25 23 1.275706234192 172.66370535 0.00000000 C 16 14 12 1.275454807711 172.72556726 0.00000000 C 30 28 25 1.275139953565 172.49210947 0.00000000 C 32 30 28 9.777570113849 146.73218788 0.00000000 C 33 32 30 1.275272674795 148.01786723 0.00000000 C 34 33 32 1.275367634328 173.13533074 0.00000000 C 33 32 30 1.275842237328 25.06674539 180.00003350 C 35 34 33 1.275379710099 173.20126766 0.00000000 C 36 33 32 1.275357756357 173.03222778 0.00000000 C 37 35 34 2.546333186057 169.14937744 0.00000000 C 38 36 33 1.275555293017 173.06255244 0.00000000 C 39 37 35 1.275447694180 169.07358706 0.00000000 C 40 38 36 1.275514053829 172.72086211 0.00000000 C 42 40 38 1.275320435202 172.70194124 0.00000000 C 41 39 37 1.275326757594 172.99572181 0.00000000 C 43 42 40 1.275668344646 172.60008046 0.00000000 C 44 41 39 1.275364308666 172.87258605 0.00000000 C 45 43 42 1.275104357706 172.54156930 0.00000000 C 15 13 11 1.275437322476 172.90571029 0.00000000 C 27 26 24 1.275639057814 3.54233678 179.99999915 C 39 37 35 1.275608266580 3.56394489 179.99999879 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.410937381442 0.00000000 0.00000000 C 2 1 0 2.409713873884 172.64494353 0.00000000 C 1 2 3 2.409483943795 172.84673551 0.00000000 C 3 2 1 2.410733267604 172.77305454 0.00000000 C 4 1 2 2.410935964524 172.68528172 0.00000000 C 5 3 2 2.410189371392 172.70064902 0.00000000 C 6 4 1 2.409430698998 172.78820589 0.00000000 C 7 5 3 2.410424427712 172.69281720 0.00000000 C 8 6 4 2.410799896482 172.73465006 0.00000000 C 10 8 6 2.409887050951 172.72971594 0.00000000 C 9 7 5 2.410581753130 172.74563034 0.00000000 C 11 10 8 2.410477880139 172.75800936 0.00000000 C 12 9 7 2.410291366243 172.73957247 0.00000000 C 13 11 10 2.410383459259 172.66126080 0.00000000 C 14 12 9 2.410903708685 172.81973413 0.00000000 C 16 14 12 20.604070112820 144.33187973 0.00000000 C 17 16 14 2.410149693375 144.70869646 0.00000000 C 18 17 16 2.410653307118 172.88161598 0.00000000 C 17 16 14 2.410988182091 28.30095489 179.99991068 C 19 18 17 2.410319196752 172.97218898 0.00000000 C 20 17 16 2.410108668604 172.88223050 0.00000000 C 21 19 18 2.410282576724 172.74637118 0.00000000 C 22 20 17 2.410888000630 173.03735160 0.00000000 C 23 21 19 2.410558315611 172.82136157 0.00000000 C 24 22 20 2.410282852440 173.00317090 0.00000000 C 26 24 22 4.812191936555 169.26939863 0.00000000 C 25 23 21 2.409718415849 172.56524091 0.00000000 C 27 26 24 2.410429474608 169.27217440 0.00000000 C 28 25 23 2.410735409960 172.66370535 0.00000000 C 16 14 12 2.410260282767 172.72556726 0.00000000 C 30 28 25 2.409665294659 172.49210947 0.00000000 C 32 30 28 18.476929770388 146.73218788 0.00000000 C 33 32 30 2.409916101435 148.01786723 0.00000000 C 34 33 32 2.410095548947 173.13533074 0.00000000 C 33 32 30 2.410992418639 25.06674539 180.00003350 C 35 34 33 2.410118368846 173.20126766 0.00000000 C 36 33 32 2.410076882286 173.03222778 0.00000000 C 37 35 34 4.811872367363 169.14937744 0.00000000 C 38 36 33 2.410450172476 173.06255244 0.00000000 C 39 37 35 2.410246840142 169.07358706 0.00000000 C 40 38 36 2.410372241704 172.72086211 0.00000000 C 42 40 38 2.410006355524 172.70194124 0.00000000 C 41 39 37 2.410018303115 172.99572181 0.00000000 C 43 42 40 2.410663809094 172.60008046 0.00000000 C 44 41 39 2.410089264357 172.87258605 0.00000000 C 45 43 42 2.409598028234 172.54156930 0.00000000 C 15 13 11 2.410227240461 172.90571029 0.00000000 C 27 26 24 2.410608465001 3.54233678 179.99999915 C 39 37 35 2.410550278001 3.56394489 179.99999879 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27336 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66576 la=0 lb=0: 7800 shell pairs la=1 lb=0: 10826 shell pairs la=1 lb=1: 3860 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.58 MB left = 7457.42 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.241339417570 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.231e-10 Time for diagonalization ... 0.182 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.579e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.351 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303142 Total number of batches ... 4751 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.0 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5382697789405029 0.00e+00 1.62e-04 3.59e-04 4.59e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.033) - skipping pre-diagonalization Will do a full diagonalization *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -1903.5384560054285430 -1.86e-04 4.95e-04 9.96e-04 3.24e-03 2.5 *** Restarting incremental Fock matrix formation *** 3 -1903.5389005846868713 -4.45e-04 1.05e-04 2.69e-04 8.43e-05 1.4 4 -1903.5388983673969960 2.22e-06 4.48e-05 1.11e-04 2.78e-04 1.4 5 -1903.5389009578570949 -2.59e-06 1.72e-05 7.40e-05 1.01e-05 1.2 6 -1903.5389009375207934 2.03e-08 7.96e-06 4.46e-05 1.47e-05 1.3 7 -1903.5389009745417752 -3.70e-08 5.63e-06 1.71e-05 2.91e-06 1.2 8 -1903.5389009702125804 4.33e-09 3.05e-06 1.12e-05 8.13e-06 1.3 9 -1903.5389009760688168 -5.86e-09 2.50e-06 1.29e-05 2.08e-06 1.4 10 -1903.5389009748300850 1.24e-09 1.56e-06 8.75e-06 4.25e-06 1.4 11 -1903.5389009763916874 -1.56e-09 7.71e-07 2.56e-06 5.35e-07 1.4 12 -1903.5389009762652677 1.26e-10 4.78e-07 1.70e-06 1.21e-06 1.5 13 -1903.5389009764071488 -1.42e-10 2.41e-07 8.26e-07 1.40e-07 1.6 14 -1903.5389009764007824 6.37e-12 1.37e-07 4.98e-07 2.95e-07 1.5 15 -1903.5389009764116963 -1.09e-11 1.21e-07 3.32e-07 6.45e-08 1.5 16 -1903.5389009764144248 -2.73e-12 6.35e-08 2.11e-07 1.37e-07 1.6 17 -1903.5389009764144248 0.00e+00 6.97e-08 1.72e-07 2.70e-08 1.6 ***Energy convergence achieved*** 18 -1903.5389009764116963 2.73e-12 3.35e-08 9.96e-08 3.29e-08 1.7 19 -1903.5389009764271577 -1.55e-11 4.31e-08 9.19e-08 1.26e-08 1.7 20 -1903.5389009764217008 5.46e-12 2.40e-08 5.08e-08 1.56e-08 2.5 21 -1903.5389009764098773 1.18e-11 2.31e-08 4.18e-08 7.03e-09 1.9 22 -1903.5389009764062394 3.64e-12 1.67e-08 2.73e-08 6.25e-09 1.9 *** Restarting incremental Fock matrix formation *** 23 -1903.5389009764153343 -9.09e-12 7.52e-09 1.92e-08 2.15e-09 2.0 24 -1903.5389009764198818 -4.55e-12 3.31e-09 7.28e-09 3.28e-09 1.9 25 -1903.5389009764180628 1.82e-12 3.56e-09 1.08e-08 1.96e-09 2.4 26 -1903.5389009764107868 7.28e-12 1.00e-10 2.58e-10 1.00e-09 2.0 ***Orbital Rotation convergence achieved*** 27 -1903.5389009764098773 9.09e-13 0.00e+00 0.00e+00 9.98e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** 28 -1903.5389009764098773 0.00e+00 0.00e+00 0.00e+00 9.98e-10 1.2 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 28 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53890097640988 Eh -51797.92685 eV Components: Nuclear Repulsion : 3013.24133941756963 Eh 81994.46536 eV Electronic Energy : -4916.78024039397860 Eh -133792.39221 eV One Electron Energy: -8543.40339419393422 Eh -232477.82530 eV Two Electron Energy: 3626.62315379995516 Eh 98685.43309 eV Virial components: Potential Energy : -3799.22682408914898 Eh -103382.21773 eV Kinetic Energy : 1895.68792311273887 Eh 51584.29088 eV Virial Ratio : 2.00414149278895 DFT components: N(Alpha) : 149.999999516946 electrons N(Beta) : 149.999999516946 electrons N(Total) : 299.999999033892 electrons E(X) : -259.525998222970 Eh E(C) : -9.788161791985 Eh E(XC) : -269.314160014954 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 3.2406e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9818e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 57 sec Finished LeanSCF after 57.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 60.9 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019113238 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604630 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555409584235 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001519 0.000024135 -0.000000000 2 C : -0.000004571 0.000023829 -0.000000000 3 C : -0.000007546 0.000023055 -0.000000000 4 C : 0.000001540 0.000024159 0.000000000 5 C : -0.000010425 0.000021942 -0.000000000 6 C : 0.000004571 0.000023748 0.000000000 7 C : -0.000013122 0.000020433 -0.000000000 8 C : 0.000007536 0.000023004 0.000000000 9 C : -0.000015567 0.000018567 -0.000000000 10 C : 0.000010397 0.000021870 0.000000000 11 C : 0.000013066 0.000020361 0.000000000 12 C : -0.000017745 0.000016403 -0.000000000 13 C : 0.000015509 0.000018546 0.000000000 14 C : -0.000019587 0.000013976 -0.000000000 15 C : 0.000017645 0.000016374 0.000000000 16 C : -0.000021113 0.000011381 -0.000000000 17 C : -0.000019126 -0.000013647 0.000000000 18 C : -0.000017394 -0.000015971 0.000000000 19 C : -0.000015368 -0.000018084 0.000000000 20 C : -0.000020639 -0.000011205 0.000000000 21 C : -0.000013143 -0.000020067 0.000000000 22 C : -0.000021818 -0.000008581 0.000000000 23 C : -0.000010613 -0.000021752 0.000000000 24 C : -0.000022773 -0.000005852 0.000000000 25 C : -0.000007863 -0.000023206 0.000000000 26 C : -0.000023464 -0.000003016 0.000000000 27 C : -0.000023593 0.000002855 -0.000000000 28 C : -0.000004855 -0.000024201 0.000000000 29 C : -0.000023057 0.000005764 -0.000000000 30 C : -0.000001690 -0.000024823 0.000000000 31 C : -0.000022226 0.000008610 -0.000000000 32 C : 0.000001567 -0.000024908 -0.000000000 33 C : 0.000020312 -0.000010972 -0.000000000 34 C : 0.000021473 -0.000008472 -0.000000000 35 C : 0.000022500 -0.000005861 -0.000000000 36 C : 0.000018992 -0.000013419 -0.000000000 37 C : 0.000023453 -0.000003107 -0.000000000 38 C : 0.000017418 -0.000015817 -0.000000000 39 C : 0.000023819 0.000002843 0.000000000 40 C : 0.000015617 -0.000018186 -0.000000000 41 C : 0.000023198 0.000005803 0.000000000 42 C : 0.000013397 -0.000020299 -0.000000000 43 C : 0.000010817 -0.000022124 -0.000000000 44 C : 0.000022352 0.000008696 0.000000000 45 C : 0.000007918 -0.000023540 -0.000000000 46 C : 0.000021202 0.000011475 0.000000000 47 C : 0.000004805 -0.000024486 -0.000000000 48 C : 0.000019578 0.000014020 0.000000000 49 C : -0.000023705 -0.000000092 0.000000000 50 C : 0.000023838 -0.000000164 -0.000000000 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0001698322 RMS gradient ... 0.0000138667 MAX gradient ... 0.0000249077 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000612524 -0.000103684 0.000000001 2 C : -0.000417468 -0.000009759 -0.000000001 3 C : 0.000345286 0.000046321 0.000000001 4 C : -0.000564448 0.000084694 -0.000000002 5 C : -0.000133335 -0.000072783 -0.000000001 6 C : 0.000513133 -0.000190064 0.000000001 7 C : 0.000043537 0.000055179 -0.000000000 8 C : -0.000463718 0.000142964 -0.000000001 9 C : 0.000149301 0.000097032 -0.000000001 10 C : 0.000253855 -0.000155255 0.000000001 11 C : -0.000195088 0.000082699 -0.000000000 12 C : -0.000187157 -0.000172837 -0.000000000 13 C : 0.000006628 0.000135825 0.000000001 14 C : 0.000300621 0.000348272 -0.000000001 15 C : 0.000010805 -0.000253077 -0.000000000 16 C : -0.000330378 -0.000341704 -0.000000001 17 C : 0.000324052 -0.000342776 -0.000000000 18 C : -0.000211112 0.000157427 -0.000000000 19 C : 0.000197582 -0.000029518 -0.000000000 20 C : -0.000324067 0.000356982 0.000000000 21 C : 0.000020748 -0.000091502 -0.000000001 22 C : 0.000237801 -0.000366613 0.000000000 23 C : -0.000038063 0.000143850 -0.000000000 24 C : -0.000015434 0.000309125 -0.000000000 25 C : 0.000329173 -0.000202371 -0.000000000 26 C : -0.000108840 -0.000260073 0.000000004 27 C : -0.000075154 0.000205592 -0.000000009 28 C : -0.000400564 0.000198032 0.000000001 29 C : -0.000019580 -0.000291883 -0.000000002 30 C : 0.000530316 -0.000058912 -0.000000001 31 C : 0.000220381 0.000348453 -0.000000000 32 C : -0.000547380 -0.000016958 0.000000001 33 C : 0.000353529 0.000576713 0.000000000 34 C : -0.000120602 0.000005206 -0.000000000 35 C : -0.000257575 -0.000034698 0.000000000 36 C : -0.000327002 -0.000449349 -0.000000000 37 C : 0.000181498 -0.000327513 -0.000000005 38 C : 0.000016807 0.000242747 0.000000000 39 C : 0.000169497 0.000337724 0.000000009 40 C : 0.000009398 -0.000120608 -0.000000001 41 C : -0.000247397 0.000000203 0.000000002 42 C : -0.000184378 -0.000104609 0.000000001 43 C : 0.000254782 0.000161319 -0.000000000 44 C : -0.000149832 0.000007741 0.000000000 45 C : -0.000448370 -0.000144239 0.000000001 46 C : 0.000558477 -0.000496870 0.000000001 47 C : 0.000503001 0.000123828 -0.000000001 48 C : -0.000372114 0.000433996 0.000000000 49 C : 0.000044221 0.000041943 0.000000009 50 C : -0.000047899 -0.000006214 -0.000000009 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000006 0.0000000020 0.0000265098 Norm of the Cartesian gradient ... 0.0027066473 RMS gradient ... 0.0002209968 MAX gradient ... 0.0006125243 ------- TIMINGS ------- Total SCF gradient time .... 1.235 sec Densities .... 0.030 sec ( 2.5%) One electron gradient .... 0.065 sec ( 5.3%) RI-J Coulomb gradient .... 0.350 sec ( 28.3%) XC gradient .... 0.659 sec ( 53.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555409584 Eh Current gradient norm .... 0.002706647 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.991618711 Lowest eigenvalues of augmented Hessian: -0.000012271 0.000140773 0.001812315 0.007138835 0.010578950 Length of the computed step .... 0.130290810 The final length of the internal step .... 0.130290810 Converting the step to Cartesian space: Initial RMS(Int)= 0.0103003929 Transforming coordinates: Iter 0: RMS(Cart)= 0.0221545857 RMS(Int)= 0.0103012901 done Storing new coordinates .... done The predicted energy change is .... -0.000006240 Previously predicted energy change .... -0.000005582 Actually observed energy change .... -0.000008243 Ratio of predicted to observed change .... 1.476658770 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000082431 0.0000050000 NO RMS gradient 0.0001358776 0.0001000000 NO MAX gradient 0.0004844862 0.0003000000 NO RMS step 0.0103003929 0.0020000000 NO MAX step 0.0826964573 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0438 Max(Angles) 0.17 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2758 0.000096 0.0000 1.2758 2. B(C 2,C 1) 1.2752 -0.000317 0.0000 1.2752 3. B(C 3,C 0) 1.2750 -0.000484 -0.0000 1.2750 4. B(C 4,C 2) 1.2757 0.000027 -0.0000 1.2757 5. B(C 5,C 3) 1.2758 0.000087 0.0000 1.2758 6. B(C 6,C 4) 1.2754 -0.000126 0.0001 1.2755 7. B(C 7,C 5) 1.2750 -0.000451 -0.0000 1.2750 8. B(C 8,C 6) 1.2755 -0.000059 -0.0001 1.2755 9. B(C 9,C 7) 1.2757 0.000034 0.0000 1.2757 10. B(C 10,C 9) 1.2753 -0.000263 0.0000 1.2753 11. B(C 11,C 8) 1.2756 0.000120 0.0001 1.2758 12. B(C 12,C 10) 1.2756 -0.000056 -0.0000 1.2755 13. B(C 13,C 11) 1.2755 -0.000134 -0.0001 1.2754 14. B(C 14,C 12) 1.2755 0.000029 0.0001 1.2756 15. B(C 15,C 13) 1.2758 0.000324 0.0001 1.2759 16. B(C 17,C 16) 1.2754 -0.000215 -0.0001 1.2753 17. B(C 18,C 17) 1.2757 0.000045 0.0001 1.2758 18. B(C 19,C 16) 1.2758 0.000252 0.0001 1.2760 19. B(C 20,C 18) 1.2755 -0.000126 -0.0001 1.2754 20. B(C 21,C 19) 1.2754 -0.000216 -0.0000 1.2753 21. B(C 22,C 20) 1.2755 -0.000196 0.0001 1.2755 22. B(C 22,C 0) 19.7727 0.000018 -0.0349 19.7379 23. B(C 23,C 21) 1.2758 0.000216 0.0000 1.2758 24. B(C 24,C 22) 1.2756 0.000064 -0.0000 1.2756 25. B(C 25,C 23) 1.2755 -0.000095 -0.0000 1.2755 26. B(C 27,C 24) 1.2752 -0.000312 0.0000 1.2752 27. B(C 28,C 26) 1.2755 -0.000016 -0.0000 1.2755 28. B(C 29,C 27) 1.2757 0.000123 0.0000 1.2757 29. B(C 30,C 28) 1.2757 0.000278 0.0001 1.2758 30. B(C 30,C 15) 1.2755 -0.000132 -0.0000 1.2754 31. B(C 31,C 29) 1.2751 -0.000413 -0.0000 1.2751 32. B(C 32,C 22) 13.8415 -0.000094 0.0219 13.8635 33. B(C 32,C 0) 17.7989 -0.000079 -0.0018 17.7971 34. B(C 33,C 32) 1.2753 -0.000206 0.0000 1.2753 35. B(C 34,C 33) 1.2754 -0.000154 -0.0000 1.2754 36. B(C 35,C 32) 1.2758 0.000431 0.0001 1.2760 37. B(C 36,C 34) 1.2754 -0.000062 0.0001 1.2754 38. B(C 37,C 35) 1.2754 -0.000116 -0.0000 1.2753 39. B(C 39,C 37) 1.2756 0.000075 0.0001 1.2757 40. B(C 40,C 38) 1.2754 -0.000069 0.0001 1.2755 41. B(C 41,C 39) 1.2755 -0.000000 -0.0000 1.2755 42. B(C 42,C 41) 1.2753 -0.000210 0.0001 1.2754 43. B(C 43,C 40) 1.2753 -0.000123 0.0000 1.2753 44. B(C 44,C 42) 1.2757 0.000090 0.0000 1.2757 45. B(C 45,C 32) 9.7956 -0.000089 -0.0039 9.7918 46. B(C 45,C 22) 19.3404 -0.000048 -0.0061 19.3343 47. B(C 45,C 0) 10.8769 0.000016 0.0027 10.8796 48. B(C 45,C 43) 1.2754 -0.000200 0.0000 1.2754 49. B(C 46,C 44) 1.2751 -0.000382 -0.0000 1.2751 50. B(C 46,C 31) 1.2757 0.000136 0.0000 1.2758 51. B(C 47,C 45) 1.2758 0.000394 0.0001 1.2759 52. B(C 47,C 14) 1.2754 -0.000164 -0.0000 1.2754 53. B(C 48,C 45) 19.5907 0.000002 0.0309 19.6216 54. B(C 48,C 32) 19.5445 -0.000050 0.0438 19.5882 55. B(C 48,C 22) 10.9074 0.000091 -0.0096 10.8978 56. B(C 48,C 0) 13.8953 -0.000006 0.0039 13.8992 57. B(C 48,C 26) 1.2756 0.000176 0.0000 1.2757 58. B(C 48,C 25) 1.2757 0.000147 0.0000 1.2758 59. B(C 49,C 38) 1.2756 0.000238 0.0000 1.2756 60. B(C 49,C 36) 1.2757 0.000231 0.0000 1.2757 61. A(C 1,C 0,C 3) 172.85 0.000022 -0.01 172.83 62. A(C 0,C 1,C 2) 172.64 -0.000095 0.05 172.69 63. A(C 1,C 2,C 4) 172.77 -0.000010 0.03 172.80 64. A(C 0,C 3,C 5) 172.69 -0.000031 0.03 172.72 65. A(C 2,C 4,C 6) 172.70 -0.000034 0.03 172.73 66. A(C 3,C 5,C 7) 172.79 0.000095 0.00 172.79 67. A(C 4,C 6,C 8) 172.69 -0.000064 0.05 172.74 68. A(C 5,C 7,C 9) 172.73 0.000060 0.02 172.75 69. A(C 6,C 8,C 11) 172.75 -0.000011 0.03 172.77 70. A(C 7,C 9,C 10) 172.73 0.000069 0.02 172.75 71. A(C 9,C 10,C 12) 172.76 0.000036 0.04 172.80 72. A(C 8,C 11,C 13) 172.74 -0.000018 0.02 172.76 73. A(C 10,C 12,C 14) 172.66 -0.000033 0.03 172.69 74. A(C 11,C 13,C 15) 172.82 0.000025 0.01 172.83 75. A(C 12,C 14,C 47) 172.91 0.000163 -0.07 172.84 76. A(C 13,C 15,C 30) 172.73 -0.000063 0.02 172.75 77. A(C 17,C 16,C 19) 173.01 0.000049 -0.07 172.94 78. A(C 16,C 17,C 18) 172.88 -0.000003 -0.05 172.83 79. A(C 17,C 18,C 20) 172.97 0.000088 -0.06 172.91 80. A(C 16,C 19,C 21) 172.88 -0.000059 -0.05 172.83 81. A(C 18,C 20,C 22) 172.75 -0.000064 0.03 172.77 82. A(C 19,C 21,C 23) 173.04 0.000103 -0.14 172.90 83. A(C 20,C 22,C 24) 172.82 -0.000009 0.02 172.84 84. A(C 21,C 23,C 25) 173.00 0.000055 -0.06 172.94 85. A(C 22,C 24,C 27) 172.57 -0.000093 0.09 172.66 86. A(C 23,C 25,C 48) 172.81 -0.000161 0.01 172.82 87. A(C 28,C 26,C 48) 172.81 -0.000075 -0.01 172.80 88. A(C 24,C 27,C 29) 172.66 0.000070 0.06 172.72 89. A(C 26,C 28,C 30) 172.93 0.000111 -0.05 172.88 90. A(C 27,C 29,C 31) 172.49 -0.000017 0.09 172.58 91. A(C 15,C 30,C 28) 172.92 0.000131 -0.09 172.82 92. A(C 29,C 31,C 46) 172.51 -0.000003 0.11 172.62 93. A(C 33,C 32,C 35) 173.08 -0.000259 -0.05 173.03 94. A(C 32,C 33,C 34) 173.14 0.000104 -0.17 172.97 95. A(C 33,C 34,C 36) 173.20 0.000243 -0.17 173.03 96. A(C 32,C 35,C 37) 173.03 -0.000024 -0.04 173.00 97. A(C 34,C 36,C 49) 172.71 -0.000167 -0.00 172.71 98. A(C 35,C 37,C 39) 173.06 0.000147 -0.10 172.96 99. A(C 40,C 38,C 49) 172.64 -0.000148 0.02 172.66 100. A(C 37,C 39,C 41) 172.72 -0.000040 0.01 172.73 101. A(C 38,C 40,C 43) 173.00 0.000246 -0.13 172.87 102. A(C 39,C 41,C 42) 172.70 -0.000003 0.05 172.75 103. A(C 41,C 42,C 44) 172.60 0.000033 0.05 172.65 104. A(C 40,C 43,C 45) 172.87 0.000089 -0.07 172.80 105. A(C 42,C 44,C 46) 172.54 0.000007 0.08 172.63 106. A(C 43,C 45,C 47) 172.60 -0.000350 0.08 172.68 107. A(C 31,C 46,C 44) 172.49 0.000012 0.09 172.59 108. A(C 14,C 47,C 45) 172.81 -0.000017 0.05 172.86 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 172.92 -0.000044 0.03 172.95 111. L(C 36,C 49,C 38,C 34, 2) 180.00 -0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 172.87 -0.000065 0.12 172.99 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 -0.00 -0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00 115. D(C 5,C 3,C 0,C 1) 0.00 0.000000 -0.00 0.00 116. D(C 6,C 4,C 2,C 1) 0.00 0.000000 -0.00 -0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 -0.00 -0.00 118. D(C 8,C 6,C 4,C 2) 0.00 0.000000 -0.00 0.00 119. D(C 9,C 7,C 5,C 3) 0.00 0.000000 -0.00 0.00 120. D(C 11,C 8,C 6,C 4) 0.00 0.000000 -0.00 0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 -0.00 -0.00 122. D(C 12,C 10,C 9,C 7) 0.00 0.000000 -0.00 0.00 123. D(C 13,C 11,C 8,C 6) 0.00 0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 -0.00 0.00 125. D(C 15,C 13,C 11,C 8) 0.00 -0.000000 0.00 0.00 126. D(C 47,C 14,C 12,C 10) 0.00 0.000000 0.00 0.00 127. D(C 30,C 15,C 13,C 11) 0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 0.000000 -0.00 0.00 129. D(C 20,C 18,C 17,C 16) 0.00 0.000000 0.00 0.00 130. D(C 21,C 19,C 16,C 17) 0.00 -0.000000 0.00 0.00 131. D(C 22,C 20,C 18,C 17) 0.00 0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) -0.00 -0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) 0.00 0.000000 -0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 -0.000000 0.00 0.00 135. D(C 27,C 24,C 22,C 20) 0.00 0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) -0.00 -0.000000 0.00 0.00 137. D(C 28,C 26,C 25,C 23) -0.00 -0.000000 0.00 0.00 138. D(C 29,C 27,C 24,C 22) 0.00 0.000000 -0.00 0.00 139. D(C 30,C 28,C 26,C 48) -0.00 -0.000000 0.00 0.00 140. D(C 31,C 29,C 27,C 24) 0.00 0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) -0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) -0.00 -0.000000 0.00 0.00 143. D(C 46,C 31,C 29,C 27) 0.00 0.000000 -0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 0.00 0.00 145. D(C 36,C 34,C 33,C 32) -0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 -0.000000 0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 -0.000000 0.00 0.00 148. D(C 39,C 37,C 35,C 32) 0.00 0.000000 -0.00 0.00 149. D(C 40,C 38,C 36,C 34) -0.00 -0.000000 0.00 0.00 150. D(C 41,C 39,C 37,C 35) 0.00 0.000000 0.00 0.00 151. D(C 43,C 40,C 38,C 49) -0.00 -0.000000 0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 0.000000 -0.00 -0.00 153. D(C 44,C 42,C 41,C 39) 0.00 0.000000 -0.00 0.00 154. D(C 45,C 43,C 40,C 38) -0.00 -0.000000 0.00 0.00 155. D(C 46,C 44,C 42,C 41) 0.00 0.000000 -0.00 -0.00 156. D(C 47,C 45,C 43,C 40) -0.00 -0.000000 0.00 0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 -0.00 0.00 158. D(C 44,C 46,C 31,C 29) 0.00 0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) 0.00 -0.000000 0.00 0.00 160. D(C 45,C 47,C 14,C 12) 0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.327 %) Internal coordinates : 0.000 s ( 0.664 %) B/P matrices and projection : 0.005 s (50.111 %) Hessian update/contruction : 0.001 s ( 5.767 %) Making the step : 0.002 s (22.446 %) Converting the step to Cartesian: 0.000 s ( 2.868 %) Storing new data : 0.000 s ( 0.380 %) Checking convergence : 0.000 s ( 1.023 %) Final printing : 0.002 s (16.405 %) Total time : 0.009 s Time for energy+gradient : 119.550 s Time for complete geometry iter : 132.800 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 23 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.637681 10.169075 0.000001 C -1.903461 10.009287 0.000002 C -3.137998 9.689932 0.000003 C 0.637318 10.169711 -0.000001 C -4.323272 9.218249 0.000004 C 1.902942 10.008630 -0.000002 C -5.439210 8.600519 0.000005 C 3.137528 9.690218 -0.000003 C -6.468170 7.846813 0.000005 C 4.322761 9.218257 -0.000004 C 5.438582 8.600766 -0.000005 C -7.394337 6.969425 0.000005 C 6.468373 7.848095 -0.000005 C -8.202344 5.982626 0.000005 C 7.394143 6.970502 -0.000006 C -8.881079 4.902206 0.000005 C -8.183262 -5.973133 -0.000005 C -7.376649 -6.960983 -0.000005 C -6.452651 -7.840706 -0.000005 C -8.862683 -4.893098 -0.000005 C -5.427450 -8.599421 -0.000004 C -9.401791 -3.737303 -0.000004 C -4.314846 -9.223215 -0.000004 C -9.793991 -2.523247 -0.000003 C -3.133148 -9.703565 -0.000003 C -10.033968 -1.270564 -0.000002 C -10.040087 1.276027 0.000001 C -1.900161 -10.028906 -0.000002 C -9.805782 2.529862 0.000003 C -0.635357 -10.195466 -0.000001 C -9.417768 3.745205 0.000004 C 0.639752 -10.197399 0.000000 C 8.852810 -4.886419 0.000005 C 9.392847 -3.731117 0.000004 C 9.787448 -2.518339 0.000003 C 8.176278 -5.968259 0.000005 C 10.031923 -1.266555 0.000002 C 7.373294 -6.959068 0.000005 C 10.043404 1.279970 -0.000001 C 6.454651 -7.844209 0.000005 C 9.809098 2.533759 -0.000003 C 5.431557 -8.605866 0.000004 C 4.320670 -9.232372 0.000004 C 9.421008 3.748605 -0.000004 C 3.138528 -9.711836 0.000003 C 8.883727 4.905280 -0.000005 C 1.905191 -10.035481 0.000002 C 8.203178 5.984542 -0.000005 C -10.115501 0.002583 -0.000000 C 10.115635 0.006381 0.000001 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.205042 19.216767 0.000001 1 C 6.0000 0 12.011 -3.597019 18.914811 0.000004 2 C 6.0000 0 12.011 -5.929957 18.311319 0.000006 3 C 6.0000 0 12.011 1.204357 19.217969 -0.000001 4 C 6.0000 0 12.011 -8.169800 17.419966 0.000008 5 C 6.0000 0 12.011 3.596040 18.913570 -0.000004 6 C 6.0000 0 12.011 -10.278617 16.252625 0.000009 7 C 6.0000 0 12.011 5.929069 18.311858 -0.000006 8 C 6.0000 0 12.011 -12.223071 14.828328 0.000010 9 C 6.0000 0 12.011 8.168835 17.419982 -0.000008 10 C 6.0000 0 12.011 10.277430 16.253092 -0.000009 11 C 6.0000 0 12.011 -13.973272 13.170304 0.000010 12 C 6.0000 0 12.011 12.223453 14.830750 -0.000010 13 C 6.0000 0 12.011 -15.500183 11.305525 0.000010 14 C 6.0000 0 12.011 13.972906 13.172339 -0.000010 15 C 6.0000 0 12.011 -16.782807 9.263827 0.000009 16 C 6.0000 0 12.011 -15.464124 -11.287585 -0.000009 17 C 6.0000 0 12.011 -13.939846 -13.154351 -0.000009 18 C 6.0000 0 12.011 -12.193743 -14.816787 -0.000009 19 C 6.0000 0 12.011 -16.748044 -9.246615 -0.000009 20 C 6.0000 0 12.011 -10.256394 -16.250550 -0.000008 21 C 6.0000 0 12.011 -17.766810 -7.062480 -0.000007 22 C 6.0000 0 12.011 -8.153877 -17.429351 -0.000007 23 C 6.0000 0 12.011 -18.507962 -4.768246 -0.000006 24 C 6.0000 0 12.011 -5.920791 -18.337081 -0.000005 25 C 6.0000 0 12.011 -18.961452 -2.401018 -0.000003 26 C 6.0000 0 12.011 -18.973014 2.411341 0.000002 27 C 6.0000 0 12.011 -3.590785 -18.951885 -0.000004 28 C 6.0000 0 12.011 -18.530243 4.780746 0.000005 29 C 6.0000 0 12.011 -1.200651 -19.266638 -0.000001 30 C 6.0000 0 12.011 -17.797002 7.077413 0.000007 31 C 6.0000 0 12.011 1.208955 -19.270291 0.000001 32 C 6.0000 0 12.011 16.729386 -9.233993 0.000009 33 C 6.0000 0 12.011 17.749908 -7.050790 0.000008 34 C 6.0000 0 12.011 18.495596 -4.758972 0.000006 35 C 6.0000 0 12.011 15.450927 -11.278375 0.000010 36 C 6.0000 0 12.011 18.957586 -2.393443 0.000004 37 C 6.0000 0 12.011 13.933507 -13.150733 0.000010 38 C 6.0000 0 12.011 18.979283 2.418793 -0.000002 39 C 6.0000 0 12.011 12.197523 -14.823407 0.000009 40 C 6.0000 0 12.011 18.536508 4.788111 -0.000005 41 C 6.0000 0 12.011 10.264156 -16.262730 0.000008 42 C 6.0000 0 12.011 8.164883 -17.446655 0.000007 43 C 6.0000 0 12.011 17.803125 7.083837 -0.000007 44 C 6.0000 0 12.011 5.930958 -18.352710 0.000005 45 C 6.0000 0 12.011 16.787811 9.269636 -0.000009 46 C 6.0000 0 12.011 3.600290 -18.964311 0.000003 47 C 6.0000 0 12.011 15.501761 11.309146 -0.000010 48 C 6.0000 0 12.011 -19.115526 0.004881 -0.000001 49 C 6.0000 0 12.011 19.115780 0.012058 0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275825622000 0.00000000 0.00000000 C 2 1 0 1.275174535694 172.69127669 0.00000000 C 1 2 3 1.274999131672 172.83377139 0.00000000 C 3 2 1 1.275680048539 172.80328081 0.00000000 C 4 1 2 1.275833498642 172.71816116 0.00000000 C 5 3 2 1.275502885032 172.73342722 0.00000000 C 6 4 1 1.274985944976 172.79126153 0.00000000 C 7 5 3 1.275473331505 172.74433987 0.00000000 C 8 6 4 1.275744416612 172.74950237 0.00000000 C 10 8 6 1.275284594153 172.75250451 0.00000000 C 9 7 5 1.275772459189 172.77169200 0.00000000 C 11 10 8 1.275532818712 172.79704945 0.00000000 C 12 9 7 1.275400243553 172.76197646 0.00000000 C 13 11 10 1.275625542494 172.69324349 0.00000000 C 14 12 9 1.275926720236 172.82642728 0.00000000 C 16 14 12 10.897703579207 144.19103187 0.00000000 C 17 16 14 1.275332516768 144.43855034 0.00000000 C 18 17 16 1.275807850211 172.82667735 0.00000000 C 17 16 14 1.275965589007 28.50153588 180.00009245 C 19 18 17 1.275415648473 172.90995362 0.00000000 C 20 17 16 1.275342354264 172.83330471 0.00000000 C 21 19 18 1.275541933800 172.77385117 0.00000000 C 22 20 17 1.275834567600 172.89684286 0.00000000 C 23 21 19 1.275596325373 172.84363587 0.00000000 C 24 22 20 1.275462200782 172.94174771 0.00000000 C 26 24 22 2.546598107518 169.29287085 0.00000000 C 25 23 21 1.275186934031 172.66006733 0.00000000 C 27 26 24 1.275539325227 169.27753872 0.00000000 C 28 25 23 1.275724159710 172.72063853 0.00000000 C 16 14 12 1.275415853492 172.74718409 0.00000000 C 30 28 25 1.275110320751 172.58483368 0.00000000 C 32 30 28 9.780635584540 147.02438681 0.00000000 C 33 32 30 1.275288656042 147.94214794 0.00000000 C 34 33 32 1.275358933297 172.96993806 0.00000000 C 33 32 30 1.275959861907 25.09135344 179.99996720 C 35 34 33 1.275433660928 173.02749142 0.00000000 C 36 33 32 1.275337659504 172.99743928 0.00000000 C 37 35 34 2.546551302121 169.20750144 0.00000000 C 38 36 33 1.275687707674 172.95841328 0.00000000 C 39 37 35 1.275494796825 169.15643066 0.00000000 C 40 38 36 1.275477661172 172.73039905 0.00000000 C 42 40 38 1.275374637375 172.75529639 0.00000000 C 41 39 37 1.275329093252 172.86885454 0.00000000 C 43 42 40 1.275674643616 172.65524700 0.00000000 C 44 41 39 1.275369469660 172.80129850 0.00000000 C 45 43 42 1.275093992025 172.62682234 0.00000000 C 15 13 11 1.275403212996 172.84050676 0.00000000 C 27 26 24 1.275674768493 3.52678192 179.99999852 C 39 37 35 1.275635944101 3.50436406 179.99999829 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.410961020220 0.00000000 0.00000000 C 2 1 0 2.409730645412 172.69127669 0.00000000 C 1 2 3 2.409399179848 172.83377139 0.00000000 C 3 2 1 2.410685926246 172.80328081 0.00000000 C 4 1 2 2.410975904917 172.71816116 0.00000000 C 5 3 2 2.410351135737 172.73342722 0.00000000 C 6 4 1 2.409374260603 172.79126153 0.00000000 C 7 5 3 2.410295287664 172.74433987 0.00000000 C 8 6 4 2.410807564275 172.74950237 0.00000000 C 10 8 6 2.409938625758 172.75250451 0.00000000 C 9 7 5 2.410860557066 172.77169200 0.00000000 C 11 10 8 2.410407702195 172.79704945 0.00000000 C 12 9 7 2.410157171452 172.76197646 0.00000000 C 13 11 10 2.410582924748 172.69324349 0.00000000 C 14 12 9 2.411152068198 172.82642728 0.00000000 C 16 14 12 20.593675253354 144.19103187 0.00000000 C 17 16 14 2.410029186376 144.43855034 0.00000000 C 18 17 16 2.410927436407 172.82667735 0.00000000 C 17 16 14 2.411225519531 28.50153588 180.00009245 C 19 18 17 2.410186282532 172.90995362 0.00000000 C 20 17 16 2.410047776550 172.83330471 0.00000000 C 21 19 18 2.410424927215 172.77385117 0.00000000 C 22 20 17 2.410977924953 172.89684286 0.00000000 C 23 21 19 2.410527712391 172.84363587 0.00000000 C 24 22 20 2.410274253647 172.94174771 0.00000000 C 26 24 22 4.812372996370 169.29287085 0.00000000 C 25 23 21 2.409754074874 172.66006733 0.00000000 C 27 26 24 2.410419997727 169.27753872 0.00000000 C 28 25 23 2.410769284278 172.72063853 0.00000000 C 16 14 12 2.410186669961 172.74718409 0.00000000 C 30 28 25 2.409609296755 172.58483368 0.00000000 C 32 30 28 18.482722670465 147.02438681 0.00000000 C 33 32 30 2.409946301615 147.94214794 0.00000000 C 34 33 32 2.410079106381 172.96993806 0.00000000 C 33 32 30 2.411214696881 25.09135344 179.99996720 C 35 34 33 2.410220321139 173.02749142 0.00000000 C 36 33 32 2.410038904738 172.99743928 0.00000000 C 37 35 34 4.812284546990 169.20750144 0.00000000 C 38 36 33 2.410700399913 172.95841328 0.00000000 C 39 37 35 2.410335851240 169.15643066 0.00000000 C 40 38 36 2.410303469549 172.73039905 0.00000000 C 42 40 38 2.410108782787 172.75529639 0.00000000 C 41 39 37 2.410022716867 172.86885454 0.00000000 C 43 42 40 2.410675712422 172.65524700 0.00000000 C 44 41 39 2.410099017223 172.80129850 0.00000000 C 45 43 42 2.409578439936 172.62682234 0.00000000 C 15 13 11 2.410162782886 172.84050676 0.00000000 C 27 26 24 2.410675948405 3.52678192 179.99999852 C 39 37 35 2.410602580937 3.50436406 179.99999829 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27338 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66566 la=0 lb=0: 7800 shell pairs la=1 lb=0: 10824 shell pairs la=1 lb=1: 3864 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.57 MB left = 7457.43 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.166342735467 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.690e-10 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.579e-06 Time for construction of square roots ... 0.152 sec Total time needed ... 0.347 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303125 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.4 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5380058321948127 0.00e+00 2.01e-04 4.93e-04 6.05e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.033) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5382725820004453 -2.67e-04 1.83e-04 4.06e-04 4.27e-03 0.700 2.0 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -1903.5384636501889872 -1.91e-04 4.43e-04 9.33e-04 2.99e-03 2.2 *** Restarting incremental Fock matrix formation *** 4 -1903.5389099019107562 -4.46e-04 5.95e-05 1.69e-04 5.64e-05 1.1 5 -1903.5389082045098803 1.70e-06 4.09e-05 1.13e-04 1.94e-04 1.1 6 -1903.5389101048153861 -1.90e-06 7.90e-06 3.54e-05 3.67e-06 1.1 7 -1903.5389100983552453 6.46e-09 3.95e-06 1.97e-05 6.52e-06 1.2 8 -1903.5389101076302723 -9.28e-09 2.81e-06 1.25e-05 2.50e-06 1.2 9 -1903.5389101055293395 2.10e-09 1.92e-06 1.08e-05 4.96e-06 1.3 10 -1903.5389101082696470 -2.74e-09 9.25e-07 2.81e-06 5.99e-07 1.3 11 -1903.5389101080731962 1.96e-10 6.28e-07 1.96e-06 1.59e-06 1.3 12 -1903.5389101083496826 -2.76e-10 3.87e-07 1.82e-06 2.75e-07 1.5 13 -1903.5389101083151218 3.46e-11 2.43e-07 1.16e-06 4.37e-07 1.4 14 -1903.5389101083660535 -5.09e-11 1.51e-07 5.04e-07 9.86e-08 1.5 15 -1903.5389101083578680 8.19e-12 9.35e-08 2.89e-07 2.33e-07 1.5 16 -1903.5389101083769674 -1.91e-11 8.90e-08 2.60e-07 4.52e-08 1.6 17 -1903.5389101083542300 2.27e-11 4.98e-08 1.78e-07 7.81e-08 1.8 18 -1903.5389101083605965 -6.37e-12 5.77e-08 1.12e-07 1.60e-08 1.7 19 -1903.5389101083687819 -8.19e-12 2.64e-08 7.66e-08 3.91e-08 2.1 20 -1903.5389101083596870 9.09e-12 2.59e-08 5.35e-08 6.02e-09 1.8 21 -1903.5389101083678725 -8.19e-12 1.40e-08 2.54e-08 8.40e-09 1.8 22 -1903.5389101083651440 2.73e-12 1.08e-08 3.34e-08 2.44e-09 1.9 23 -1903.5389101083642345 9.09e-13 3.07e-09 7.23e-09 1.94e-09 1.9 *** Restarting incremental Fock matrix formation *** 24 -1903.5389101083724199 -8.19e-12 9.16e-10 2.14e-09 1.12e-09 2.3 25 -1903.5389101083569585 1.55e-11 0.00e+00 0.00e+00 9.99e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 26 -1903.5389101083569585 0.00e+00 0.00e+00 0.00e+00 9.99e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 26 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53891010835696 Eh -51797.92710 eV Components: Nuclear Repulsion : 3013.16634273546651 Eh 81992.42460 eV Electronic Energy : -4916.70525284382347 Eh -133790.35170 eV One Electron Energy: -8543.25338982968424 Eh -232473.74347 eV Two Electron Energy: 3626.54813698586076 Eh 98683.39177 eV Virial components: Potential Energy : -3799.22299711016967 Eh -103382.11360 eV Kinetic Energy : 1895.68408700181249 Eh 51584.18650 eV Virial Ratio : 2.00414352958935 DFT components: N(Alpha) : 149.999999542389 electrons N(Beta) : 149.999999542389 electrons N(Total) : 299.999999084779 electrons E(X) : -259.525203181689 Eh E(C) : -9.788130997143 Eh E(XC) : -269.313334178831 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.9895e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9901e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 51 sec Finished LeanSCF after 51.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 61.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019112833 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604621 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555418320274 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001525 0.000024076 0.000000000 2 C : -0.000004555 0.000023737 0.000000000 3 C : -0.000007504 0.000022955 0.000000000 4 C : 0.000001522 0.000024102 -0.000000000 5 C : -0.000010351 0.000021844 0.000000000 6 C : 0.000004545 0.000023702 -0.000000000 7 C : -0.000013019 0.000020353 0.000000000 8 C : 0.000007497 0.000022954 -0.000000000 9 C : -0.000015457 0.000018529 0.000000000 10 C : 0.000010337 0.000021821 -0.000000000 11 C : 0.000012995 0.000020322 -0.000000000 12 C : -0.000017644 0.000016415 0.000000000 13 C : 0.000015441 0.000018531 -0.000000000 14 C : -0.000019526 0.000014034 0.000000000 15 C : 0.000017589 0.000016404 -0.000000000 16 C : -0.000021112 0.000011463 0.000000000 17 C : -0.000019264 -0.000013842 -0.000000000 18 C : -0.000017447 -0.000016169 -0.000000000 19 C : -0.000015338 -0.000018243 -0.000000000 20 C : -0.000020837 -0.000011354 -0.000000000 21 C : -0.000013024 -0.000020125 -0.000000000 22 C : -0.000022055 -0.000008676 -0.000000000 23 C : -0.000010452 -0.000021705 -0.000000000 24 C : -0.000022948 -0.000005878 -0.000000000 25 C : -0.000007696 -0.000023041 -0.000000000 26 C : -0.000023548 -0.000002998 -0.000000000 27 C : -0.000023647 0.000002900 0.000000000 28 C : -0.000004731 -0.000023964 -0.000000000 29 C : -0.000023142 0.000005832 0.000000000 30 C : -0.000001634 -0.000024524 -0.000000000 31 C : -0.000022309 0.000008703 0.000000000 32 C : 0.000001542 -0.000024587 0.000000000 33 C : 0.000020538 -0.000011163 0.000000000 34 C : 0.000021792 -0.000008605 0.000000000 35 C : 0.000022783 -0.000005912 0.000000000 36 C : 0.000019102 -0.000013637 0.000000000 37 C : 0.000023570 -0.000003087 0.000000000 38 C : 0.000017435 -0.000016018 0.000000000 39 C : 0.000023830 0.000002901 -0.000000000 40 C : 0.000015519 -0.000018288 0.000000000 41 C : 0.000023279 0.000005872 -0.000000000 42 C : 0.000013224 -0.000020285 0.000000000 43 C : 0.000010623 -0.000022000 0.000000000 44 C : 0.000022403 0.000008761 -0.000000000 45 C : 0.000007752 -0.000023313 0.000000000 46 C : 0.000021158 0.000011517 -0.000000000 47 C : 0.000004702 -0.000024193 0.000000000 48 C : 0.000019500 0.000014052 -0.000000000 49 C : -0.000023740 -0.000000057 -0.000000000 50 C : 0.000023829 -0.000000116 0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001698094 RMS gradient ... 0.0000138649 MAX gradient ... 0.0000245866 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000709391 -0.000060312 -0.000000001 2 C : -0.000442844 -0.000040203 0.000000001 3 C : 0.000344384 0.000051478 -0.000000001 4 C : -0.000672861 0.000066438 0.000000002 5 C : -0.000059855 -0.000026830 0.000000001 6 C : 0.000602104 -0.000197068 -0.000000001 7 C : -0.000047542 -0.000018932 0.000000000 8 C : -0.000531110 0.000170810 0.000000001 9 C : 0.000286526 0.000225740 0.000000001 10 C : 0.000255309 -0.000151424 -0.000000001 11 C : -0.000182112 0.000043829 0.000000000 12 C : -0.000327407 -0.000307553 0.000000001 13 C : -0.000103096 0.000204131 -0.000000001 14 C : 0.000407037 0.000499281 0.000000001 15 C : 0.000182510 -0.000281772 -0.000000000 16 C : -0.000370092 -0.000498252 0.000000000 17 C : 0.000423432 -0.000484332 -0.000000000 18 C : -0.000346528 0.000282538 -0.000000000 19 C : 0.000310324 -0.000177571 -0.000000000 20 C : -0.000368298 0.000500827 -0.000000000 21 C : -0.000053920 -0.000013384 0.000000000 22 C : 0.000177500 -0.000434740 -0.000000001 23 C : 0.000003239 0.000105115 -0.000000000 24 C : -0.000033744 0.000324367 0.000000000 25 C : 0.000342137 -0.000172266 0.000000000 26 C : -0.000074241 -0.000274729 -0.000000004 27 C : -0.000067798 0.000232659 0.000000010 28 C : -0.000435793 0.000178917 -0.000000001 29 C : -0.000047764 -0.000314677 0.000000003 30 C : 0.000612087 -0.000064715 0.000000001 31 C : 0.000171600 0.000428595 0.000000001 32 C : -0.000635092 -0.000004781 -0.000000001 33 C : 0.000365887 0.000704285 -0.000000000 34 C : -0.000026080 0.000050750 0.000000000 35 C : -0.000176943 -0.000170479 -0.000000000 36 C : -0.000439990 -0.000556331 0.000000000 37 C : 0.000161252 -0.000308344 0.000000005 38 C : 0.000186864 0.000288085 -0.000000000 39 C : 0.000146778 0.000327755 -0.000000010 40 C : -0.000108713 -0.000204156 0.000000001 41 C : -0.000145291 0.000118393 -0.000000003 42 C : -0.000157224 -0.000053201 -0.000000000 43 C : 0.000241280 0.000137740 0.000000001 44 C : -0.000072721 -0.000021166 -0.000000000 45 C : -0.000500368 -0.000160300 -0.000000001 46 C : 0.000514750 -0.000621221 -0.000000000 47 C : 0.000569986 0.000136610 0.000000001 48 C : -0.000485495 0.000524079 -0.000000001 49 C : 0.000082125 0.000025308 -0.000000009 50 C : -0.000183582 -0.000008990 0.000000010 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000001 -0.0000000014 0.0000118848 Norm of the Cartesian gradient ... 0.0031757796 RMS gradient ... 0.0002593013 MAX gradient ... 0.0007093910 ------- TIMINGS ------- Total SCF gradient time .... 1.226 sec Densities .... 0.031 sec ( 2.5%) One electron gradient .... 0.065 sec ( 5.3%) RI-J Coulomb gradient .... 0.347 sec ( 28.3%) XC gradient .... 0.660 sec ( 53.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555418320 Eh Current gradient norm .... 0.003175780 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.995475733 Lowest eigenvalues of augmented Hessian: -0.000008330 0.000134732 0.001498549 0.007091576 0.010561496 Length of the computed step .... 0.095447964 The final length of the internal step .... 0.095447964 Converting the step to Cartesian space: Initial RMS(Int)= 0.0075458241 Transforming coordinates: Iter 0: RMS(Cart)= 0.0166893587 RMS(Int)= 0.0075467360 done Storing new coordinates .... done The predicted energy change is .... -0.000004203 Previously predicted energy change .... -0.000006240 Actually observed energy change .... -0.000008736 Ratio of predicted to observed change .... 1.400042765 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000087360 0.0000050000 NO RMS gradient 0.0001497155 0.0001000000 NO MAX gradient 0.0005638631 0.0003000000 NO RMS step 0.0075458241 0.0020000000 NO MAX step 0.0626648030 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0332 Max(Angles) 0.13 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2758 0.000114 -0.0001 1.2757 2. B(C 2,C 1) 1.2752 -0.000330 0.0002 1.2753 3. B(C 3,C 0) 1.2750 -0.000564 0.0003 1.2753 4. B(C 4,C 2) 1.2757 0.000015 -0.0001 1.2756 5. B(C 5,C 3) 1.2758 0.000115 -0.0001 1.2757 6. B(C 6,C 4) 1.2755 -0.000051 0.0001 1.2756 7. B(C 7,C 5) 1.2750 -0.000513 0.0002 1.2752 8. B(C 8,C 6) 1.2755 -0.000101 -0.0000 1.2755 9. B(C 9,C 7) 1.2757 0.000046 -0.0001 1.2757 10. B(C 10,C 9) 1.2753 -0.000249 0.0001 1.2754 11. B(C 11,C 8) 1.2758 0.000265 -0.0000 1.2758 12. B(C 12,C 10) 1.2755 -0.000075 0.0000 1.2755 13. B(C 13,C 11) 1.2754 -0.000184 0.0001 1.2755 14. B(C 14,C 12) 1.2756 0.000136 0.0000 1.2756 15. B(C 15,C 13) 1.2759 0.000459 -0.0001 1.2758 16. B(C 17,C 16) 1.2753 -0.000238 0.0001 1.2754 17. B(C 18,C 17) 1.2758 0.000207 -0.0000 1.2758 18. B(C 19,C 16) 1.2760 0.000403 -0.0001 1.2759 19. B(C 20,C 18) 1.2754 -0.000146 0.0000 1.2754 20. B(C 21,C 19) 1.2753 -0.000215 0.0001 1.2754 21. B(C 22,C 20) 1.2755 -0.000108 0.0001 1.2756 22. B(C 22,C 0) 19.7378 0.000012 -0.0222 19.7156 23. B(C 23,C 21) 1.2758 0.000258 -0.0001 1.2757 24. B(C 24,C 22) 1.2756 0.000045 -0.0000 1.2756 25. B(C 25,C 23) 1.2755 -0.000066 0.0000 1.2755 26. B(C 27,C 24) 1.2752 -0.000334 0.0002 1.2754 27. B(C 28,C 26) 1.2755 -0.000010 0.0000 1.2756 28. B(C 29,C 27) 1.2757 0.000130 -0.0001 1.2756 29. B(C 30,C 28) 1.2758 0.000309 -0.0001 1.2757 30. B(C 30,C 15) 1.2754 -0.000157 0.0001 1.2755 31. B(C 31,C 29) 1.2751 -0.000488 0.0002 1.2753 32. B(C 32,C 22) 13.8634 -0.000061 0.0196 13.8831 33. B(C 32,C 0) 17.7971 -0.000063 0.0020 17.7991 34. B(C 33,C 32) 1.2753 -0.000197 0.0001 1.2754 35. B(C 34,C 33) 1.2754 -0.000229 0.0001 1.2755 36. B(C 35,C 32) 1.2760 0.000554 -0.0001 1.2758 37. B(C 36,C 34) 1.2754 -0.000021 0.0001 1.2755 38. B(C 37,C 35) 1.2753 -0.000151 0.0001 1.2754 39. B(C 39,C 37) 1.2757 0.000186 0.0000 1.2757 40. B(C 40,C 38) 1.2755 -0.000034 0.0001 1.2756 41. B(C 41,C 39) 1.2755 -0.000030 -0.0000 1.2755 42. B(C 42,C 41) 1.2754 -0.000189 0.0001 1.2755 43. B(C 43,C 40) 1.2753 -0.000183 0.0001 1.2754 44. B(C 44,C 42) 1.2757 0.000088 -0.0001 1.2756 45. B(C 45,C 32) 9.7917 -0.000077 -0.0017 9.7900 46. B(C 45,C 22) 19.3343 -0.000041 -0.0029 19.3315 47. B(C 45,C 0) 10.8796 0.000010 0.0019 10.8815 48. B(C 45,C 43) 1.2754 -0.000198 0.0001 1.2755 49. B(C 46,C 44) 1.2751 -0.000439 0.0002 1.2753 50. B(C 46,C 31) 1.2758 0.000148 -0.0001 1.2757 51. B(C 47,C 45) 1.2759 0.000509 -0.0002 1.2758 52. B(C 47,C 14) 1.2754 -0.000194 0.0001 1.2755 53. B(C 48,C 45) 19.6216 0.000001 0.0212 19.6428 54. B(C 48,C 32) 19.5882 -0.000033 0.0332 19.6214 55. B(C 48,C 22) 10.8978 0.000060 -0.0082 10.8897 56. B(C 48,C 0) 13.8992 0.000003 0.0044 13.9036 57. B(C 48,C 26) 1.2757 0.000214 -0.0001 1.2756 58. B(C 48,C 25) 1.2758 0.000199 -0.0001 1.2757 59. B(C 49,C 38) 1.2756 0.000277 -0.0000 1.2756 60. B(C 49,C 36) 1.2757 0.000267 -0.0000 1.2756 61. A(C 1,C 0,C 3) 172.83 0.000004 -0.03 172.81 62. A(C 0,C 1,C 2) 172.69 -0.000066 0.03 172.72 63. A(C 1,C 2,C 4) 172.80 0.000004 0.01 172.82 64. A(C 0,C 3,C 5) 172.72 -0.000023 0.02 172.74 65. A(C 2,C 4,C 6) 172.73 -0.000019 0.02 172.76 66. A(C 3,C 5,C 7) 172.79 0.000076 -0.01 172.78 67. A(C 4,C 6,C 8) 172.74 -0.000033 0.04 172.79 68. A(C 5,C 7,C 9) 172.75 0.000042 0.01 172.76 69. A(C 6,C 8,C 11) 172.77 -0.000001 0.02 172.79 70. A(C 7,C 9,C 10) 172.75 0.000073 0.01 172.77 71. A(C 9,C 10,C 12) 172.80 0.000069 0.03 172.82 72. A(C 8,C 11,C 13) 172.76 -0.000018 0.02 172.79 73. A(C 10,C 12,C 14) 172.69 -0.000034 0.03 172.73 74. A(C 11,C 13,C 15) 172.83 0.000026 0.01 172.83 75. A(C 12,C 14,C 47) 172.84 0.000073 -0.06 172.78 76. A(C 13,C 15,C 30) 172.75 -0.000067 0.03 172.78 77. A(C 17,C 16,C 19) 172.94 0.000026 -0.06 172.88 78. A(C 16,C 17,C 18) 172.83 -0.000042 -0.04 172.78 79. A(C 17,C 18,C 20) 172.91 0.000044 -0.07 172.84 80. A(C 16,C 19,C 21) 172.83 -0.000079 -0.03 172.80 81. A(C 18,C 20,C 22) 172.77 -0.000032 0.01 172.79 82. A(C 19,C 21,C 23) 172.90 -0.000010 -0.11 172.79 83. A(C 20,C 22,C 24) 172.84 0.000029 -0.01 172.84 84. A(C 21,C 23,C 25) 172.94 0.000038 -0.05 172.89 85. A(C 22,C 24,C 27) 172.66 -0.000042 0.07 172.73 86. A(C 23,C 25,C 48) 172.82 -0.000058 0.01 172.83 87. A(C 28,C 26,C 48) 172.80 -0.000033 -0.00 172.80 88. A(C 24,C 27,C 29) 172.72 0.000066 0.04 172.76 89. A(C 26,C 28,C 30) 172.88 0.000046 -0.03 172.85 90. A(C 27,C 29,C 31) 172.58 -0.000016 0.08 172.67 91. A(C 15,C 30,C 28) 172.82 0.000006 -0.06 172.76 92. A(C 29,C 31,C 46) 172.62 0.000017 0.10 172.72 93. A(C 33,C 32,C 35) 173.03 -0.000148 -0.06 172.97 94. A(C 32,C 33,C 34) 172.97 -0.000014 -0.13 172.84 95. A(C 33,C 34,C 36) 173.03 0.000081 -0.13 172.89 96. A(C 32,C 35,C 37) 173.00 0.000028 -0.05 172.95 97. A(C 34,C 36,C 49) 172.71 -0.000098 0.02 172.73 98. A(C 35,C 37,C 39) 172.96 0.000060 -0.10 172.86 99. A(C 40,C 38,C 49) 172.66 -0.000091 0.04 172.70 100. A(C 37,C 39,C 41) 172.73 -0.000051 0.01 172.74 101. A(C 38,C 40,C 43) 172.87 0.000061 -0.08 172.79 102. A(C 39,C 41,C 42) 172.76 0.000021 0.05 172.80 103. A(C 41,C 42,C 44) 172.66 0.000027 0.05 172.71 104. A(C 40,C 43,C 45) 172.80 -0.000025 -0.04 172.76 105. A(C 42,C 44,C 46) 172.63 0.000001 0.08 172.71 106. A(C 43,C 45,C 47) 172.68 -0.000235 0.07 172.75 107. A(C 31,C 46,C 44) 172.59 0.000017 0.09 172.67 108. A(C 14,C 47,C 45) 172.86 0.000048 0.03 172.89 109. L(C 25,C 48,C 26,C 23, 2) 180.00 0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 172.95 0.000087 0.02 172.97 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 -0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 172.99 0.000167 0.08 173.07 113. D(C 2,C 1,C 0,C 3) -0.00 -0.000000 0.00 0.00 114. D(C 4,C 2,C 1,C 0) -0.00 -0.000000 0.00 -0.00 115. D(C 5,C 3,C 0,C 1) -0.00 -0.000000 0.00 -0.00 116. D(C 6,C 4,C 2,C 1) -0.00 -0.000000 0.00 0.00 117. D(C 7,C 5,C 3,C 0) -0.00 -0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) -0.00 -0.000000 0.00 -0.00 119. D(C 9,C 7,C 5,C 3) -0.00 -0.000000 0.00 -0.00 120. D(C 11,C 8,C 6,C 4) -0.00 -0.000000 0.00 0.00 121. D(C 10,C 9,C 7,C 5) -0.00 -0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 -0.000000 0.00 -0.00 123. D(C 13,C 11,C 8,C 6) -0.00 -0.000000 -0.00 -0.00 124. D(C 14,C 12,C 10,C 9) -0.00 -0.000000 0.00 0.00 125. D(C 15,C 13,C 11,C 8) -0.00 0.000000 -0.00 -0.00 126. D(C 47,C 14,C 12,C 10) -0.00 -0.000000 -0.00 -0.00 127. D(C 30,C 15,C 13,C 11) -0.00 0.000000 -0.00 -0.00 128. D(C 18,C 17,C 16,C 19) -0.00 0.000000 0.00 -0.00 129. D(C 20,C 18,C 17,C 16) -0.00 -0.000000 0.00 -0.00 130. D(C 21,C 19,C 16,C 17) -0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) -0.00 -0.000000 0.00 0.00 132. D(C 23,C 21,C 19,C 16) -0.00 0.000000 -0.00 -0.00 133. D(C 24,C 22,C 20,C 18) -0.00 -0.000000 0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 0.00 0.00 136. D(C 48,C 25,C 23,C 21) 0.00 0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 0.000000 -0.00 -0.00 138. D(C 29,C 27,C 24,C 22) -0.00 -0.000000 0.00 0.00 139. D(C 30,C 28,C 26,C 48) 0.00 0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 0.00 0.00 141. D(C 15,C 30,C 28,C 26) 0.00 0.000000 -0.00 -0.00 142. D(C 28,C 30,C 15,C 13) 0.00 0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) -0.00 -0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) -0.00 0.000000 -0.00 -0.00 145. D(C 36,C 34,C 33,C 32) -0.00 0.000000 -0.00 -0.00 146. D(C 37,C 35,C 32,C 33) -0.00 0.000000 -0.00 -0.00 147. D(C 49,C 36,C 34,C 33) 0.00 0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) -0.00 0.000000 0.00 -0.00 149. D(C 40,C 38,C 36,C 34) 0.00 0.000000 -0.00 -0.00 150. D(C 41,C 39,C 37,C 35) -0.00 -0.000000 0.00 -0.00 151. D(C 43,C 40,C 38,C 49) 0.00 0.000000 -0.00 -0.00 152. D(C 42,C 41,C 39,C 37) -0.00 -0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) -0.00 -0.000000 0.00 0.00 154. D(C 45,C 43,C 40,C 38) 0.00 0.000000 -0.00 -0.00 155. D(C 46,C 44,C 42,C 41) -0.00 -0.000000 0.00 0.00 156. D(C 47,C 45,C 43,C 40) 0.00 0.000000 -0.00 -0.00 157. D(C 31,C 46,C 44,C 42) -0.00 -0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 0.00 0.00 159. D(C 14,C 47,C 45,C 43) -0.00 0.000000 -0.00 -0.00 160. D(C 45,C 47,C 14,C 12) -0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.308 %) Internal coordinates : 0.000 s ( 0.658 %) B/P matrices and projection : 0.005 s (49.506 %) Hessian update/contruction : 0.001 s ( 5.809 %) Making the step : 0.002 s (22.714 %) Converting the step to Cartesian: 0.000 s ( 3.143 %) Storing new data : 0.000 s ( 0.382 %) Checking convergence : 0.000 s ( 1.051 %) Final printing : 0.002 s (16.417 %) Total time : 0.009 s Time for energy+gradient : 113.404 s Time for complete geometry iter : 126.184 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 24 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.636866 10.157632 -0.000001 C -1.902437 9.996983 -0.000002 C -3.137104 9.677447 -0.000004 C 0.638384 10.158516 0.000001 C -4.322393 9.205952 -0.000005 C 1.904010 9.998177 0.000002 C -5.438744 8.588787 -0.000006 C 3.138963 9.680242 0.000003 C -6.468679 7.836414 -0.000006 C 4.324432 9.209022 0.000005 C 5.440905 8.592406 0.000006 C -7.396296 6.960585 -0.000006 C 6.471680 7.841077 0.000006 C -8.206411 5.975439 -0.000006 C 7.399125 6.965222 0.000007 C -8.887481 4.896627 -0.000006 C -8.200686 -5.975334 0.000006 C -7.391452 -6.961136 0.000006 C -6.464485 -7.837718 0.000006 C -8.881644 -4.896402 0.000006 C -5.435843 -8.591769 0.000005 C -9.421895 -3.741038 0.000005 C -4.320460 -9.210771 0.000005 C -9.812948 -2.526719 0.000004 C -3.136650 -9.685783 0.000003 C -10.050756 -1.273582 0.000002 C -10.053349 1.272909 -0.000002 C -1.902430 -10.007195 0.000002 C -9.817514 2.526482 -0.000003 C -0.637283 -10.170505 0.000001 C -9.427454 3.741073 -0.000005 C 0.638064 -10.171047 -0.000001 C 8.872575 -4.888269 -0.000006 C 9.414807 -3.733837 -0.000005 C 9.808864 -2.520776 -0.000003 C 8.192901 -5.967975 -0.000006 C 10.049843 -1.268224 -0.000002 C 7.386025 -6.955732 -0.000006 C 10.056652 1.278341 0.000002 C 6.462464 -7.835781 -0.000006 C 9.821789 2.532120 0.000004 C 5.435358 -8.592009 -0.000006 C 4.321537 -9.213593 -0.000005 C 9.431406 3.746324 0.000005 C 3.137748 -9.688815 -0.000004 C 8.891057 4.901722 0.000006 C 1.903508 -10.009898 -0.000002 C 8.209094 5.979913 0.000006 C -10.130251 -0.000387 0.000000 C 10.130319 0.004881 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.203503 19.195143 -0.000002 1 C 6.0000 0 12.011 -3.595085 18.891560 -0.000004 2 C 6.0000 0 12.011 -5.928267 18.287725 -0.000007 3 C 6.0000 0 12.011 1.206372 19.196814 0.000001 4 C 6.0000 0 12.011 -8.168139 17.396728 -0.000009 5 C 6.0000 0 12.011 3.598058 18.893816 0.000004 6 C 6.0000 0 12.011 -10.277736 16.230455 -0.000011 7 C 6.0000 0 12.011 5.931780 18.293006 0.000006 8 C 6.0000 0 12.011 -12.224032 14.808676 -0.000012 9 C 6.0000 0 12.011 8.171991 17.402530 0.000009 10 C 6.0000 0 12.011 10.281821 16.237294 0.000011 11 C 6.0000 0 12.011 -13.976974 13.153600 -0.000012 12 C 6.0000 0 12.011 12.229704 14.817489 0.000012 13 C 6.0000 0 12.011 -15.507870 11.291944 -0.000012 14 C 6.0000 0 12.011 13.982320 13.162361 0.000012 15 C 6.0000 0 12.011 -16.794904 9.253285 -0.000011 16 C 6.0000 0 12.011 -15.497050 -11.291745 0.000012 17 C 6.0000 0 12.011 -13.967820 -13.154641 0.000012 18 C 6.0000 0 12.011 -12.216107 -14.811140 0.000011 19 C 6.0000 0 12.011 -16.783876 -9.252858 0.000011 20 C 6.0000 0 12.011 -10.272255 -16.236091 0.000010 21 C 6.0000 0 12.011 -17.804801 -7.069537 0.000009 22 C 6.0000 0 12.011 -8.164486 -17.405835 0.000009 23 C 6.0000 0 12.011 -18.543784 -4.774806 0.000007 24 C 6.0000 0 12.011 -5.927410 -18.303477 0.000006 25 C 6.0000 0 12.011 -18.993176 -2.406721 0.000004 26 C 6.0000 0 12.011 -18.998076 2.405450 -0.000003 27 C 6.0000 0 12.011 -3.595072 -18.910858 0.000004 28 C 6.0000 0 12.011 -18.552413 4.774359 -0.000006 29 C 6.0000 0 12.011 -1.204291 -19.219468 0.000001 30 C 6.0000 0 12.011 -17.815307 7.069603 -0.000009 31 C 6.0000 0 12.011 1.205766 -19.220494 -0.000002 32 C 6.0000 0 12.011 16.766738 -9.237490 -0.000011 33 C 6.0000 0 12.011 17.791408 -7.055929 -0.000009 34 C 6.0000 0 12.011 18.536066 -4.763577 -0.000007 35 C 6.0000 0 12.011 15.482340 -11.277839 -0.000012 36 C 6.0000 0 12.011 18.991451 -2.396596 -0.000004 37 C 6.0000 0 12.011 13.957565 -13.144428 -0.000012 38 C 6.0000 0 12.011 19.004318 2.415714 0.000004 39 C 6.0000 0 12.011 12.212287 -14.807481 -0.000012 40 C 6.0000 0 12.011 18.560492 4.785014 0.000007 41 C 6.0000 0 12.011 10.271337 -16.236543 -0.000011 42 C 6.0000 0 12.011 8.166522 -17.411167 -0.000009 43 C 6.0000 0 12.011 17.822775 7.079527 0.000009 44 C 6.0000 0 12.011 5.929484 -18.309207 -0.000007 45 C 6.0000 0 12.011 16.801664 9.262913 0.000011 46 C 6.0000 0 12.011 3.597110 -18.915967 -0.000004 47 C 6.0000 0 12.011 15.512940 11.300398 0.000012 48 C 6.0000 0 12.011 -19.143401 -0.000731 0.000001 49 C 6.0000 0 12.011 19.143529 0.009224 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275725877181 0.00000000 0.00000000 C 2 1 0 1.275345477641 172.72432985 0.00000000 C 1 2 3 1.275251011076 172.80541841 0.00000000 C 3 2 1 1.275624727864 172.81785262 0.00000000 C 4 1 2 1.275742032072 172.74004529 0.00000000 C 5 3 2 1.275590542329 172.75647859 0.00000000 C 6 4 1 1.275221841108 172.78311526 0.00000000 C 7 5 3 1.275473349445 172.78733477 0.00000000 C 8 6 4 1.275689564065 172.75945786 0.00000000 C 10 8 6 1.275432777874 172.76625613 0.00000000 C 9 7 5 1.275753928731 172.79320417 0.00000000 C 11 10 8 1.275536196290 172.82321346 0.00000000 C 12 9 7 1.275460707959 172.78660564 0.00000000 C 13 11 10 1.275647675503 172.72686455 0.00000000 C 14 12 9 1.275809628937 172.83330312 0.00000000 C 16 14 12 10.893632830142 144.12056149 0.00000000 C 17 16 14 1.275407668566 144.23247513 0.00000000 C 18 17 16 1.275798769590 172.78192796 0.00000000 C 17 16 14 1.275852875206 28.64307301 179.99988778 C 19 18 17 1.275420570639 172.84370868 0.00000000 C 20 17 16 1.275435636762 172.80317665 0.00000000 C 21 19 18 1.275634924805 172.78539426 0.00000000 C 22 20 17 1.275732403485 172.78946436 0.00000000 C 23 21 19 1.275555369828 172.83460038 0.00000000 C 24 22 20 1.275501428357 172.89489660 0.00000000 C 26 24 22 2.546492480441 169.31310043 0.00000000 C 25 23 21 1.275383965863 172.73314166 0.00000000 C 27 26 24 1.275564002086 169.28711513 0.00000000 C 28 25 23 1.275643713681 172.75864917 0.00000000 C 16 14 12 1.275491417539 172.78119656 0.00000000 C 30 28 25 1.275347253021 172.66912279 0.00000000 C 32 30 28 9.783400466557 147.29377941 0.00000000 C 33 32 30 1.275433282596 147.84108305 0.00000000 C 34 33 32 1.275459102008 172.83686985 0.00000000 C 33 32 30 1.275822204583 25.12777044 180.00003862 C 35 34 33 1.275522635104 172.89399402 0.00000000 C 36 33 32 1.275426385999 172.94577879 0.00000000 C 37 35 34 2.546573573522 169.26309046 0.00000000 C 38 36 33 1.275716245832 172.86262771 0.00000000 C 39 37 35 1.275587874201 169.23691035 0.00000000 C 40 38 36 1.275471332425 172.74507334 0.00000000 C 42 40 38 1.275524399002 172.80125548 0.00000000 C 41 39 37 1.275417554276 172.78658866 0.00000000 C 43 42 40 1.275615333668 172.70823246 0.00000000 C 44 41 39 1.275508407864 172.75908096 0.00000000 C 45 43 42 1.275319914560 172.70951267 0.00000000 C 15 13 11 1.275493158985 172.78309772 0.00000000 C 27 26 24 1.275616149401 3.51460246 179.99999829 C 39 37 35 1.275588186107 3.46396642 179.99999809 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.410772529828 0.00000000 0.00000000 C 2 1 0 2.410053678876 172.72432985 0.00000000 C 1 2 3 2.409875162939 172.80541841 0.00000000 C 3 2 1 2.410581385321 172.81785262 0.00000000 C 4 1 2 2.410803058148 172.74004529 0.00000000 C 5 3 2 2.410516784021 172.75647859 0.00000000 C 6 4 1 2.409820039688 172.78311526 0.00000000 C 7 5 3 2.410295321567 172.78733477 0.00000000 C 8 6 4 2.410703907984 172.75945786 0.00000000 C 10 8 6 2.410218652407 172.76625613 0.00000000 C 9 7 5 2.410825539577 172.79320417 0.00000000 C 11 10 8 2.410414084891 172.82321346 0.00000000 C 12 9 7 2.410271432619 172.78660564 0.00000000 C 13 11 10 2.410624750074 172.72686455 0.00000000 C 14 12 9 2.410930797711 172.83330312 0.00000000 C 16 14 12 20.585982652461 144.12056149 0.00000000 C 17 16 14 2.410171202693 144.23247513 0.00000000 C 18 17 16 2.410910276519 172.78192796 0.00000000 C 17 16 14 2.411012521315 28.64307301 179.99988778 C 19 18 17 2.410195584077 172.84370868 0.00000000 C 20 17 16 2.410224054924 172.80317665 0.00000000 C 21 19 18 2.410600654747 172.78539426 0.00000000 C 22 20 17 2.410784862755 172.78946436 0.00000000 C 23 21 19 2.410450317627 172.83460038 0.00000000 C 24 22 20 2.410348383019 172.89489660 0.00000000 C 26 24 22 4.812173390123 169.31310043 0.00000000 C 25 23 21 2.410126411075 172.73314166 0.00000000 C 27 26 24 2.410466630231 169.28711513 0.00000000 C 28 25 23 2.410617263315 172.75864917 0.00000000 C 16 14 12 2.410329465316 172.78119656 0.00000000 C 30 28 25 2.410057033859 172.66912279 0.00000000 C 32 30 28 18.487947540269 147.29377941 0.00000000 C 33 32 30 2.410219606195 147.84108305 0.00000000 C 34 33 32 2.410268397813 172.83686985 0.00000000 C 33 32 30 2.410954562237 25.12777044 180.00003862 C 35 34 33 2.410388457964 172.89399402 0.00000000 C 36 33 32 2.410206573515 172.94577879 0.00000000 C 37 35 34 4.812326633838 169.26309046 0.00000000 C 38 36 33 2.410754329216 172.86262771 0.00000000 C 39 37 35 2.410511741991 169.23691035 0.00000000 C 40 38 36 2.410291509951 172.74507334 0.00000000 C 42 40 38 2.410391791248 172.80125548 0.00000000 C 41 39 37 2.410189883977 172.78658866 0.00000000 C 43 42 40 2.410563632863 172.70823246 0.00000000 C 44 41 39 2.410361572377 172.75908096 0.00000000 C 45 43 42 2.410005371654 172.70951267 0.00000000 C 15 13 11 2.410332756172 172.78309772 0.00000000 C 27 26 24 2.410565174376 3.51460246 179.99999829 C 39 37 35 2.410512331407 3.46396642 179.99999809 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27335 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66550 la=0 lb=0: 7800 shell pairs la=1 lb=0: 10818 shell pairs la=1 lb=1: 3867 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.56 MB left = 7457.44 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.082814387233 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.241e-10 Time for diagonalization ... 0.183 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.579e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.351 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303108 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.2 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1903.5383457352363621 0.00e+00 1.63e-04 4.31e-04 5.20e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.033) - skipping pre-diagonalization Will do a full diagonalization 2 -1903.5385139936770429 -1.68e-04 1.48e-04 3.33e-04 3.67e-03 0.700 2.5 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -1903.5386345368397087 -1.21e-04 3.58e-04 8.45e-04 2.57e-03 1.8 *** Restarting incremental Fock matrix formation *** 4 -1903.5389160568420266 -2.82e-04 4.69e-05 1.72e-04 3.58e-05 1.1 5 -1903.5389150628325297 9.94e-07 3.22e-05 9.61e-05 1.25e-04 1.4 6 -1903.5389161814327963 -1.12e-06 8.10e-06 4.52e-05 4.72e-06 1.1 7 -1903.5389161686935040 1.27e-08 5.20e-06 3.50e-05 8.93e-06 1.4 8 -1903.5389161860266540 -1.73e-08 2.65e-06 1.13e-05 1.97e-06 1.2 9 -1903.5389161840812449 1.95e-09 1.85e-06 8.38e-06 4.34e-06 1.3 10 -1903.5389161866532959 -2.57e-09 1.20e-06 5.11e-06 9.71e-07 1.5 11 -1903.5389161862249239 4.28e-10 8.31e-07 3.43e-06 1.81e-06 1.3 12 -1903.5389161868042720 -5.79e-10 4.91e-07 1.94e-06 3.36e-07 1.4 13 -1903.5389161867315124 7.28e-11 3.35e-07 1.28e-06 8.30e-07 1.5 14 -1903.5389161868270094 -9.55e-11 1.62e-07 5.85e-07 1.31e-07 1.5 15 -1903.5389161868206429 6.37e-12 1.00e-07 4.20e-07 1.95e-07 1.5 16 -1903.5389161868142764 6.37e-12 9.88e-08 2.85e-07 6.45e-08 1.6 17 -1903.5389161868124575 1.82e-12 5.55e-08 1.70e-07 1.14e-07 1.7 18 -1903.5389161868242809 -1.18e-11 6.80e-08 1.32e-07 2.07e-08 1.7 19 -1903.5389161868170049 7.28e-12 3.29e-08 7.73e-08 2.81e-08 1.7 20 -1903.5389161868188239 -1.82e-12 3.74e-08 6.43e-08 8.54e-09 1.8 21 -1903.5389161868333758 -1.46e-11 1.85e-08 3.70e-08 1.81e-08 1.9 22 -1903.5389161868306473 2.73e-12 1.02e-08 2.47e-08 2.49e-09 1.9 23 -1903.5389161868251904 5.46e-12 7.24e-09 1.37e-08 3.77e-09 1.9 *** Restarting incremental Fock matrix formation *** 24 -1903.5389161868224619 2.73e-12 1.26e-09 1.84e-09 1.31e-09 2.1 25 -1903.5389161868242809 -1.82e-12 1.00e-09 1.26e-09 1.89e-09 2.0 26 -1903.5389161868333758 -9.09e-12 1.18e-09 2.18e-09 1.05e-09 2.5 27 -1903.5389161868342853 -9.09e-13 1.84e-10 2.86e-10 1.01e-09 2.1 28 -1903.5389161868260999 8.19e-12 0.00e+00 0.00e+00 9.98e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 29 -1903.5389161868260999 0.00e+00 0.00e+00 0.00e+00 9.98e-10 1.2 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 29 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53891618682610 Eh -51797.92727 eV Components: Nuclear Repulsion : 3013.08281438723316 Eh 81990.15168 eV Electronic Energy : -4916.62173057405926 Eh -133788.07894 eV One Electron Energy: -8543.08634397268361 Eh -232469.19793 eV Two Electron Energy: 3626.46461339862435 Eh 98681.11898 eV Virial components: Potential Energy : -3799.21745696831840 Eh -103381.96284 eV Kinetic Energy : 1895.67854078149207 Eh 51584.03558 eV Virial Ratio : 2.00414647063636 DFT components: N(Alpha) : 149.999999566715 electrons N(Beta) : 149.999999566715 electrons N(Total) : 299.999999133431 electrons E(X) : -259.524050835123 Eh E(C) : -9.788087581583 Eh E(XC) : -269.312138416706 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.5694e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9752e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 58 sec Finished LeanSCF after 58.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 61.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019112275 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604611 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555423851375 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001533 0.000024061 -0.000000000 2 C : -0.000004552 0.000023688 -0.000000000 3 C : -0.000007484 0.000022892 -0.000000000 4 C : 0.000001511 0.000024083 0.000000000 5 C : -0.000010305 0.000021771 -0.000000000 6 C : 0.000004533 0.000023687 0.000000000 7 C : -0.000012947 0.000020284 -0.000000000 8 C : 0.000007475 0.000022927 0.000000000 9 C : -0.000015374 0.000018486 -0.000000000 10 C : 0.000010297 0.000021789 0.000000000 11 C : 0.000012946 0.000020295 0.000000000 12 C : -0.000017558 0.000016404 -0.000000000 13 C : 0.000015393 0.000018517 0.000000000 14 C : -0.000019464 0.000014061 -0.000000000 15 C : 0.000017557 0.000016422 0.000000000 16 C : -0.000021084 0.000011510 -0.000000000 17 C : -0.000019389 -0.000013996 0.000000000 18 C : -0.000017512 -0.000016336 0.000000000 19 C : -0.000015341 -0.000018396 0.000000000 20 C : -0.000020995 -0.000011462 0.000000000 21 C : -0.000012950 -0.000020209 0.000000000 22 C : -0.000022240 -0.000008742 0.000000000 23 C : -0.000010335 -0.000021712 0.000000000 24 C : -0.000023081 -0.000005888 0.000000000 25 C : -0.000007557 -0.000022938 0.000000000 26 C : -0.000023609 -0.000002973 0.000000000 27 C : -0.000023672 0.000002939 -0.000000000 28 C : -0.000004618 -0.000023785 0.000000000 29 C : -0.000023183 0.000005883 -0.000000000 30 C : -0.000001573 -0.000024270 0.000000000 31 C : -0.000022344 0.000008766 -0.000000000 32 C : 0.000001531 -0.000024298 -0.000000000 33 C : 0.000020757 -0.000011336 -0.000000000 34 C : 0.000022068 -0.000008711 -0.000000000 35 C : 0.000023011 -0.000005935 -0.000000000 36 C : 0.000019228 -0.000013839 -0.000000000 37 C : 0.000023648 -0.000003050 -0.000000000 38 C : 0.000017466 -0.000016204 -0.000000000 39 C : 0.000023799 0.000002939 0.000000000 40 C : 0.000015432 -0.000018382 -0.000000000 41 C : 0.000023302 0.000005910 0.000000000 42 C : 0.000013066 -0.000020270 -0.000000000 43 C : 0.000010447 -0.000021877 -0.000000000 44 C : 0.000022412 0.000008795 0.000000000 45 C : 0.000007606 -0.000023094 -0.000000000 46 C : 0.000021112 0.000011536 0.000000000 47 C : 0.000004616 -0.000023918 -0.000000000 48 C : 0.000019447 0.000014067 0.000000000 49 C : -0.000023758 -0.000000023 0.000000000 50 C : 0.000023801 -0.000000068 -0.000000000 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001697930 RMS gradient ... 0.0000138635 MAX gradient ... 0.0000242982 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000405857 -0.000025902 0.000000001 2 C : -0.000235072 -0.000015481 -0.000000001 3 C : 0.000169764 0.000008326 0.000000001 4 C : -0.000397898 0.000041140 -0.000000002 5 C : 0.000021688 0.000026875 -0.000000001 6 C : 0.000350925 -0.000119110 0.000000001 7 C : -0.000088658 -0.000060907 0.000000000 8 C : -0.000303247 0.000111775 -0.000000001 9 C : 0.000237422 0.000195899 -0.000000001 10 C : 0.000130928 -0.000072183 0.000000001 11 C : -0.000098085 -0.000019699 -0.000000000 12 C : -0.000262604 -0.000236993 -0.000000000 13 C : -0.000093446 0.000167415 0.000000001 14 C : 0.000287564 0.000334312 -0.000000001 15 C : 0.000188429 -0.000160554 0.000000000 16 C : -0.000226666 -0.000338423 -0.000000000 17 C : 0.000297583 -0.000315706 0.000000001 18 C : -0.000279204 0.000209255 0.000000000 19 C : 0.000245429 -0.000171645 0.000000000 20 C : -0.000229309 0.000330137 0.000000001 21 C : -0.000091987 0.000036850 -0.000000000 22 C : 0.000047575 -0.000259974 0.000000001 23 C : 0.000061580 0.000037727 0.000000000 24 C : -0.000004970 0.000179256 -0.000000000 25 C : 0.000161923 -0.000086086 -0.000000000 26 C : -0.000054532 -0.000141737 0.000000004 27 C : -0.000065227 0.000129565 -0.000000010 28 C : -0.000226842 0.000098524 0.000000001 29 C : -0.000023951 -0.000177882 -0.000000003 30 C : 0.000344723 -0.000055304 -0.000000001 31 C : 0.000052887 0.000264474 -0.000000001 32 C : -0.000362864 0.000011595 0.000000001 33 C : 0.000167709 0.000413474 -0.000000000 34 C : 0.000047655 0.000050234 -0.000000001 35 C : -0.000070511 -0.000157381 -0.000000000 36 C : -0.000298722 -0.000320558 -0.000000001 37 C : 0.000148638 -0.000141885 -0.000000004 38 C : 0.000188258 0.000180647 -0.000000000 39 C : 0.000134494 0.000152695 0.000000010 40 C : -0.000105233 -0.000176378 -0.000000001 41 C : -0.000033100 0.000124950 0.000000003 42 C : -0.000067358 0.000022487 0.000000000 43 C : 0.000110043 0.000047701 -0.000000001 44 C : -0.000000498 -0.000034864 0.000000000 45 C : -0.000273518 -0.000091809 0.000000001 46 C : 0.000267740 -0.000349958 0.000000000 47 C : 0.000318474 0.000072343 -0.000000001 48 C : -0.000338588 0.000281333 0.000000001 49 C : 0.000119100 0.000006629 0.000000010 50 C : -0.000274296 -0.000005199 -0.000000009 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000006 -0.0000021772 Norm of the Cartesian gradient ... 0.0019685060 RMS gradient ... 0.0001607278 MAX gradient ... 0.0004134744 ------- TIMINGS ------- Total SCF gradient time .... 1.238 sec Densities .... 0.029 sec ( 2.4%) One electron gradient .... 0.065 sec ( 5.3%) RI-J Coulomb gradient .... 0.350 sec ( 28.3%) XC gradient .... 0.666 sec ( 53.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555423851 Eh Current gradient norm .... 0.001968506 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999353257 Lowest eigenvalues of augmented Hessian: -0.000002994 0.000135452 0.001374033 0.007186833 0.010533201 Length of the computed step .... 0.035982516 The final length of the internal step .... 0.035982516 Converting the step to Cartesian space: Initial RMS(Int)= 0.0028446677 Transforming coordinates: Iter 0: RMS(Cart)= 0.0062359039 RMS(Int)= 0.0028448685 done Storing new coordinates .... done The predicted energy change is .... -0.000001499 Previously predicted energy change .... -0.000004203 Actually observed energy change .... -0.000005531 Ratio of predicted to observed change .... 1.316045778 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000055311 0.0000050000 NO RMS gradient 0.0000955612 0.0001000000 YES MAX gradient 0.0003452371 0.0003000000 NO RMS step 0.0028446677 0.0020000000 NO MAX step 0.0244771439 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0130 Max(Angles) 0.05 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2757 0.000067 -0.0001 1.2756 2. B(C 2,C 1) 1.2753 -0.000167 0.0002 1.2755 3. B(C 3,C 0) 1.2753 -0.000330 0.0003 1.2755 4. B(C 4,C 2) 1.2756 -0.000001 -0.0000 1.2756 5. B(C 5,C 3) 1.2757 0.000072 -0.0001 1.2756 6. B(C 6,C 4) 1.2756 0.000029 0.0000 1.2756 7. B(C 7,C 5) 1.2752 -0.000296 0.0002 1.2755 8. B(C 8,C 6) 1.2755 -0.000078 0.0000 1.2755 9. B(C 9,C 7) 1.2757 0.000028 -0.0001 1.2756 10. B(C 10,C 9) 1.2754 -0.000119 0.0001 1.2756 11. B(C 11,C 8) 1.2758 0.000230 -0.0001 1.2756 12. B(C 12,C 10) 1.2755 -0.000049 0.0000 1.2756 13. B(C 13,C 11) 1.2755 -0.000123 0.0001 1.2756 14. B(C 14,C 12) 1.2756 0.000128 -0.0000 1.2756 15. B(C 15,C 13) 1.2758 0.000316 -0.0002 1.2756 16. B(C 17,C 16) 1.2754 -0.000137 0.0001 1.2755 17. B(C 18,C 17) 1.2758 0.000207 -0.0001 1.2757 18. B(C 19,C 16) 1.2759 0.000294 -0.0002 1.2757 19. B(C 20,C 18) 1.2754 -0.000091 0.0000 1.2755 20. B(C 21,C 19) 1.2754 -0.000110 0.0001 1.2755 21. B(C 22,C 20) 1.2756 0.000008 0.0000 1.2757 22. B(C 22,C 0) 19.7156 0.000003 -0.0063 19.7092 23. B(C 23,C 21) 1.2757 0.000153 -0.0001 1.2756 24. B(C 24,C 22) 1.2756 0.000015 -0.0000 1.2755 25. B(C 25,C 23) 1.2755 -0.000020 0.0000 1.2755 26. B(C 27,C 24) 1.2754 -0.000166 0.0002 1.2756 27. B(C 28,C 26) 1.2756 -0.000003 0.0000 1.2756 28. B(C 29,C 27) 1.2756 0.000075 -0.0001 1.2756 29. B(C 30,C 28) 1.2757 0.000174 -0.0001 1.2756 30. B(C 30,C 15) 1.2755 -0.000093 0.0001 1.2756 31. B(C 31,C 29) 1.2753 -0.000274 0.0002 1.2756 32. B(C 32,C 22) 13.8831 -0.000030 0.0088 13.8919 33. B(C 32,C 0) 17.7991 -0.000028 0.0024 17.8015 34. B(C 33,C 32) 1.2754 -0.000084 0.0001 1.2756 35. B(C 34,C 33) 1.2755 -0.000149 0.0001 1.2756 36. B(C 35,C 32) 1.2758 0.000345 -0.0002 1.2756 37. B(C 36,C 34) 1.2755 0.000022 0.0000 1.2756 38. B(C 37,C 35) 1.2754 -0.000090 0.0001 1.2755 39. B(C 39,C 37) 1.2757 0.000168 -0.0001 1.2757 40. B(C 40,C 38) 1.2756 0.000014 0.0001 1.2756 41. B(C 41,C 39) 1.2755 -0.000026 0.0000 1.2755 42. B(C 42,C 41) 1.2755 -0.000069 0.0001 1.2756 43. B(C 43,C 40) 1.2754 -0.000116 0.0001 1.2755 44. B(C 44,C 42) 1.2756 0.000050 -0.0001 1.2756 45. B(C 45,C 32) 9.7900 -0.000036 -0.0001 9.7899 46. B(C 45,C 22) 19.3315 -0.000018 -0.0003 19.3312 47. B(C 45,C 0) 10.8814 0.000010 0.0007 10.8821 48. B(C 45,C 43) 1.2755 -0.000084 0.0001 1.2756 49. B(C 46,C 44) 1.2753 -0.000239 0.0002 1.2755 50. B(C 46,C 31) 1.2757 0.000089 -0.0001 1.2756 51. B(C 47,C 45) 1.2758 0.000311 -0.0002 1.2756 52. B(C 47,C 14) 1.2755 -0.000114 0.0001 1.2756 53. B(C 48,C 45) 19.6428 0.000004 0.0072 19.6501 54. B(C 48,C 32) 19.6214 -0.000018 0.0130 19.6343 55. B(C 48,C 22) 10.8897 0.000022 -0.0030 10.8866 56. B(C 48,C 0) 13.9036 0.000002 0.0024 13.9060 57. B(C 48,C 26) 1.2756 0.000122 -0.0001 1.2755 58. B(C 48,C 25) 1.2757 0.000117 -0.0001 1.2756 59. B(C 49,C 38) 1.2756 0.000159 -0.0001 1.2755 60. B(C 49,C 36) 1.2756 0.000153 -0.0001 1.2756 61. A(C 1,C 0,C 3) 172.81 -0.000002 -0.02 172.79 62. A(C 0,C 1,C 2) 172.72 -0.000031 0.01 172.74 63. A(C 1,C 2,C 4) 172.82 0.000026 -0.00 172.82 64. A(C 0,C 3,C 5) 172.74 -0.000024 0.01 172.75 65. A(C 2,C 4,C 6) 172.76 0.000001 0.01 172.76 66. A(C 3,C 5,C 7) 172.78 0.000033 -0.01 172.78 67. A(C 4,C 6,C 8) 172.79 0.000007 0.01 172.80 68. A(C 5,C 7,C 9) 172.76 0.000001 0.01 172.77 69. A(C 6,C 8,C 11) 172.79 0.000012 0.01 172.80 70. A(C 7,C 9,C 10) 172.77 0.000039 0.00 172.77 71. A(C 9,C 10,C 12) 172.82 0.000069 0.00 172.83 72. A(C 8,C 11,C 13) 172.79 -0.000009 0.01 172.80 73. A(C 10,C 12,C 14) 172.73 -0.000044 0.02 172.75 74. A(C 11,C 13,C 15) 172.83 0.000027 0.00 172.83 75. A(C 12,C 14,C 47) 172.78 -0.000001 -0.02 172.76 76. A(C 13,C 15,C 30) 172.78 -0.000057 0.02 172.80 77. A(C 17,C 16,C 19) 172.88 0.000021 -0.03 172.85 78. A(C 16,C 17,C 18) 172.78 -0.000051 -0.01 172.77 79. A(C 17,C 18,C 20) 172.84 0.000015 -0.03 172.81 80. A(C 16,C 19,C 21) 172.80 -0.000067 -0.00 172.80 81. A(C 18,C 20,C 22) 172.79 0.000003 -0.00 172.78 82. A(C 19,C 21,C 23) 172.79 -0.000080 -0.03 172.76 83. A(C 20,C 22,C 24) 172.83 0.000048 -0.02 172.81 84. A(C 21,C 23,C 25) 172.89 0.000024 -0.02 172.88 85. A(C 22,C 24,C 27) 172.73 -0.000004 0.02 172.76 86. A(C 23,C 25,C 48) 172.83 0.000013 -0.00 172.82 87. A(C 28,C 26,C 48) 172.80 -0.000015 -0.00 172.80 88. A(C 24,C 27,C 29) 172.76 0.000043 0.01 172.77 89. A(C 26,C 28,C 30) 172.85 -0.000012 -0.00 172.85 90. A(C 27,C 29,C 31) 172.67 -0.000026 0.04 172.71 91. A(C 15,C 30,C 28) 172.76 -0.000086 -0.01 172.75 92. A(C 29,C 31,C 46) 172.72 0.000016 0.04 172.76 93. A(C 33,C 32,C 35) 172.97 -0.000016 -0.05 172.92 94. A(C 32,C 33,C 34) 172.84 -0.000080 -0.04 172.80 95. A(C 33,C 34,C 36) 172.89 -0.000047 -0.04 172.86 96. A(C 32,C 35,C 37) 172.95 0.000078 -0.04 172.91 97. A(C 34,C 36,C 49) 172.73 -0.000065 0.01 172.74 98. A(C 35,C 37,C 39) 172.86 -0.000000 -0.04 172.82 99. A(C 40,C 38,C 49) 172.70 -0.000064 0.03 172.73 100. A(C 37,C 39,C 41) 172.75 -0.000053 0.01 172.76 101. A(C 38,C 40,C 43) 172.79 -0.000076 -0.01 172.78 102. A(C 39,C 41,C 42) 172.80 0.000036 0.02 172.82 103. A(C 41,C 42,C 44) 172.71 0.000005 0.03 172.73 104. A(C 40,C 43,C 45) 172.76 -0.000077 0.00 172.76 105. A(C 42,C 44,C 46) 172.71 -0.000013 0.04 172.75 106. A(C 43,C 45,C 47) 172.75 -0.000078 0.02 172.78 107. A(C 31,C 46,C 44) 172.68 0.000003 0.04 172.72 108. A(C 14,C 47,C 45) 172.89 0.000107 -0.00 172.89 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 172.97 0.000160 -0.01 172.96 111. L(C 36,C 49,C 38,C 34, 2) 180.00 -0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 173.07 0.000290 -0.01 173.06 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 -0.00 -0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 -0.00 -0.00 115. D(C 5,C 3,C 0,C 1) 0.00 0.000000 -0.00 0.00 116. D(C 6,C 4,C 2,C 1) 0.00 0.000000 -0.00 -0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 -0.00 -0.00 118. D(C 8,C 6,C 4,C 2) 0.00 0.000000 -0.00 0.00 119. D(C 9,C 7,C 5,C 3) 0.00 0.000000 -0.00 -0.00 120. D(C 11,C 8,C 6,C 4) 0.00 0.000000 -0.00 -0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 -0.00 -0.00 122. D(C 12,C 10,C 9,C 7) 0.00 0.000000 -0.00 0.00 123. D(C 13,C 11,C 8,C 6) 0.00 0.000000 -0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 -0.00 -0.00 125. D(C 15,C 13,C 11,C 8) 0.00 -0.000000 -0.00 0.00 126. D(C 47,C 14,C 12,C 10) 0.00 0.000000 -0.00 0.00 127. D(C 30,C 15,C 13,C 11) 0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 -0.000000 -0.00 0.00 129. D(C 20,C 18,C 17,C 16) 0.00 0.000000 -0.00 0.00 130. D(C 21,C 19,C 16,C 17) 0.00 -0.000000 0.00 0.00 131. D(C 22,C 20,C 18,C 17) 0.00 0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) -0.00 -0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) 0.00 0.000000 -0.00 0.00 134. D(C 25,C 23,C 21,C 19) -0.00 -0.000000 0.00 0.00 135. D(C 27,C 24,C 22,C 20) 0.00 0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) -0.00 -0.000000 0.00 0.00 137. D(C 28,C 26,C 25,C 23) -0.00 -0.000000 0.00 0.00 138. D(C 29,C 27,C 24,C 22) 0.00 0.000000 -0.00 -0.00 139. D(C 30,C 28,C 26,C 48) -0.00 -0.000000 0.00 0.00 140. D(C 31,C 29,C 27,C 24) 0.00 0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) -0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) -0.00 -0.000000 0.00 0.00 143. D(C 46,C 31,C 29,C 27) 0.00 0.000000 -0.00 -0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 0.00 0.00 145. D(C 36,C 34,C 33,C 32) -0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 -0.000000 0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 -0.000000 0.00 0.00 148. D(C 39,C 37,C 35,C 32) 0.00 -0.000000 -0.00 0.00 149. D(C 40,C 38,C 36,C 34) -0.00 -0.000000 0.00 0.00 150. D(C 41,C 39,C 37,C 35) 0.00 0.000000 -0.00 0.00 151. D(C 43,C 40,C 38,C 49) -0.00 -0.000000 0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 0.000000 -0.00 -0.00 153. D(C 44,C 42,C 41,C 39) 0.00 0.000000 -0.00 -0.00 154. D(C 45,C 43,C 40,C 38) -0.00 -0.000000 0.00 0.00 155. D(C 46,C 44,C 42,C 41) 0.00 0.000000 -0.00 -0.00 156. D(C 47,C 45,C 43,C 40) -0.00 -0.000000 0.00 0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 -0.00 -0.00 158. D(C 44,C 46,C 31,C 29) 0.00 0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) 0.00 -0.000000 0.00 0.00 160. D(C 45,C 47,C 14,C 12) 0.00 -0.000000 -0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.327 %) Internal coordinates : 0.000 s ( 0.644 %) B/P matrices and projection : 0.005 s (48.590 %) Hessian update/contruction : 0.001 s ( 7.000 %) Making the step : 0.002 s (22.764 %) Converting the step to Cartesian: 0.000 s ( 3.030 %) Storing new data : 0.000 s ( 0.401 %) Checking convergence : 0.000 s ( 1.056 %) Final printing : 0.002 s (16.176 %) Total time : 0.009 s Time for energy+gradient : 119.446 s Time for complete geometry iter : 132.252 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 25 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.636655 10.154302 0.000001 C -1.902072 9.993248 0.000002 C -3.136845 9.673519 0.000003 C 0.638861 10.155218 -0.000001 C -4.322035 9.201862 0.000005 C 1.904414 9.995123 -0.000002 C -5.438380 8.584648 0.000005 C 3.139619 9.677204 -0.000004 C -6.468517 7.832471 0.000006 C 4.325110 9.206196 -0.000005 C 5.441816 8.589753 -0.000006 C -7.396338 6.957036 0.000006 C 6.472803 7.838677 -0.000006 C -8.207064 5.972256 0.000006 C 7.400747 6.963422 -0.000006 C -8.888638 4.893999 0.000005 C -8.207415 -5.976500 -0.000006 C -7.397339 -6.961752 -0.000006 C -6.469576 -7.837326 -0.000006 C -8.888565 -4.897918 -0.000005 C -5.439724 -8.589806 -0.000005 C -9.429123 -3.742583 -0.000005 C -4.323333 -9.207045 -0.000004 C -9.819812 -2.528279 -0.000003 C -3.138616 -9.679723 -0.000003 C -10.056931 -1.274977 -0.000002 C -10.057697 1.271340 0.000002 C -1.903741 -9.999291 -0.000002 C -9.820828 2.524745 0.000003 C -0.638460 -10.160879 -0.000001 C -9.429784 3.738886 0.000004 C 0.637127 -10.160586 0.000001 C 8.880622 -4.889515 0.000005 C 9.423248 -3.735136 0.000005 C 9.816827 -2.521812 0.000004 C 8.199874 -5.968308 0.000006 C 10.056501 -1.268965 0.000002 C 7.391183 -6.954706 0.000006 C 10.061003 1.277472 -0.000001 C 6.465519 -7.832457 0.000006 C 9.825457 2.531176 -0.000003 C 5.436724 -8.586412 0.000005 C 4.321612 -9.205889 0.000004 C 9.434259 3.745205 -0.000004 C 3.137175 -9.679334 0.000003 C 8.893135 4.900372 -0.000005 C 1.902480 -9.999526 0.000002 C 8.211060 5.978262 -0.000006 C -10.135620 -0.001818 -0.000000 C 10.135932 0.004151 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.203104 19.188849 0.000001 1 C 6.0000 0 12.011 -3.594394 18.884501 0.000004 2 C 6.0000 0 12.011 -5.927779 18.280301 0.000007 3 C 6.0000 0 12.011 1.207272 19.190581 -0.000001 4 C 6.0000 0 12.011 -8.167462 17.389000 0.000009 5 C 6.0000 0 12.011 3.598820 18.888046 -0.000004 6 C 6.0000 0 12.011 -10.277050 16.222634 0.000010 7 C 6.0000 0 12.011 5.933021 18.287265 -0.000007 8 C 6.0000 0 12.011 -12.223726 14.801226 0.000011 9 C 6.0000 0 12.011 8.173273 17.397189 -0.000009 10 C 6.0000 0 12.011 10.283542 16.232280 -0.000010 11 C 6.0000 0 12.011 -13.977054 13.146893 0.000012 12 C 6.0000 0 12.011 12.231826 14.812952 -0.000012 13 C 6.0000 0 12.011 -15.509104 11.285928 0.000011 14 C 6.0000 0 12.011 13.985385 13.158960 -0.000012 15 C 6.0000 0 12.011 -16.797091 9.248318 0.000010 16 C 6.0000 0 12.011 -15.509766 -11.293947 -0.000011 17 C 6.0000 0 12.011 -13.978945 -13.155805 -0.000011 18 C 6.0000 0 12.011 -12.225726 -14.810400 -0.000011 19 C 6.0000 0 12.011 -16.796954 -9.255723 -0.000010 20 C 6.0000 0 12.011 -10.279589 -16.232381 -0.000010 21 C 6.0000 0 12.011 -17.818461 -7.072457 -0.000009 22 C 6.0000 0 12.011 -8.169915 -17.398793 -0.000008 23 C 6.0000 0 12.011 -18.556755 -4.777756 -0.000006 24 C 6.0000 0 12.011 -5.931124 -18.292025 -0.000006 25 C 6.0000 0 12.011 -19.004845 -2.409358 -0.000004 26 C 6.0000 0 12.011 -19.006294 2.402485 0.000003 27 C 6.0000 0 12.011 -3.597550 -18.895922 -0.000004 28 C 6.0000 0 12.011 -18.558675 4.771077 0.000006 29 C 6.0000 0 12.011 -1.206515 -19.201279 -0.000002 30 C 6.0000 0 12.011 -17.819709 7.065471 0.000008 31 C 6.0000 0 12.011 1.203995 -19.200725 0.000001 32 C 6.0000 0 12.011 16.781943 -9.239845 0.000010 33 C 6.0000 0 12.011 17.807359 -7.058384 0.000009 34 C 6.0000 0 12.011 18.551115 -4.765534 0.000007 35 C 6.0000 0 12.011 15.495516 -11.278468 0.000011 36 C 6.0000 0 12.011 19.004032 -2.397997 0.000004 37 C 6.0000 0 12.011 13.967312 -13.142491 0.000011 38 C 6.0000 0 12.011 19.012541 2.414073 -0.000003 39 C 6.0000 0 12.011 12.218059 -14.801198 0.000011 40 C 6.0000 0 12.011 18.567423 4.783229 -0.000006 41 C 6.0000 0 12.011 10.273919 -16.225968 0.000010 42 C 6.0000 0 12.011 8.166663 -17.396609 0.000008 43 C 6.0000 0 12.011 17.828165 7.077413 -0.000008 44 C 6.0000 0 12.011 5.928402 -18.291291 0.000006 45 C 6.0000 0 12.011 16.805590 9.260361 -0.000010 46 C 6.0000 0 12.011 3.595166 -18.896365 0.000004 47 C 6.0000 0 12.011 15.516655 11.297278 -0.000011 48 C 6.0000 0 12.011 -19.153545 -0.003436 -0.000001 49 C 6.0000 0 12.011 19.154135 0.007843 0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275624035066 0.00000000 0.00000000 C 2 1 0 1.275497218354 172.73607177 0.00000000 C 1 2 3 1.275516587579 172.78793783 0.00000000 C 3 2 1 1.275591278636 172.81666296 0.00000000 C 4 1 2 1.275638738659 172.74909691 0.00000000 C 5 3 2 1.275610175193 172.76281594 0.00000000 C 6 4 1 1.275463136513 172.77610470 0.00000000 C 7 5 3 1.275519992911 172.80182352 0.00000000 C 8 6 4 1.275631620737 172.76517459 0.00000000 C 10 8 6 1.275552763855 172.76890124 0.00000000 C 9 7 5 1.275632684598 172.79988462 0.00000000 C 11 10 8 1.275558738647 172.82614876 0.00000000 C 12 9 7 1.275566233856 172.79909063 0.00000000 C 13 11 10 1.275598155740 172.74707164 0.00000000 C 14 12 9 1.275609461823 172.83415373 0.00000000 C 16 14 12 10.891823017056 144.11686375 0.00000000 C 17 16 14 1.275517669049 144.15877899 0.00000000 C 18 17 16 1.275685941438 172.76940410 0.00000000 C 17 16 14 1.275658359090 28.68753069 180.00010264 C 19 18 17 1.275468651514 172.81210223 0.00000000 C 20 17 16 1.275539596084 172.80055349 0.00000000 C 21 19 18 1.275662043102 172.78323017 0.00000000 C 22 20 17 1.275606088389 172.76102704 0.00000000 C 23 21 19 1.275530813527 172.81334930 0.00000000 C 24 22 20 1.275536042823 172.87848922 0.00000000 C 26 24 22 2.546317630572 169.30377520 0.00000000 C 25 23 21 1.275554330201 172.75807996 0.00000000 C 27 26 24 1.275590249892 169.28116214 0.00000000 C 28 25 23 1.275557446508 172.76871251 0.00000000 C 29 27 26 1.275560501724 172.84914705 0.00000000 C 30 28 25 1.275586871109 172.70905227 0.00000000 C 32 30 28 9.784651194853 147.41742650 0.00000000 C 33 32 30 1.275552865349 147.77204100 0.00000000 C 34 33 32 1.275562429155 172.79574289 0.00000000 C 33 32 30 1.275622081060 25.15120206 179.99996462 C 35 34 33 1.275565996651 172.85797051 0.00000000 C 36 33 32 1.275524255860 172.90674327 0.00000000 C 37 35 34 2.546441564849 169.27129417 0.00000000 C 38 36 33 1.275656921050 172.82439544 0.00000000 C 39 37 35 1.275638637538 169.25797146 0.00000000 C 40 38 36 1.275487553125 172.75787014 0.00000000 C 42 40 38 1.275627176626 172.81747994 0.00000000 C 41 39 37 1.275501605302 172.78015575 0.00000000 C 43 42 40 1.275555116471 172.73425061 0.00000000 C 44 41 39 1.275627251114 172.76039893 0.00000000 C 45 43 42 1.275537233055 172.75047863 0.00000000 C 46 44 41 1.275567491613 172.77505381 0.00000000 C 27 26 24 1.275540720965 3.51960570 179.99999915 C 39 37 35 1.275524584918 3.46898430 179.99999852 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.410580076123 0.00000000 0.00000000 C 2 1 0 2.410340427268 172.73607177 0.00000000 C 1 2 3 2.410377029798 172.78793783 0.00000000 C 3 2 1 2.410518175440 172.81666296 0.00000000 C 4 1 2 2.410607861887 172.74909691 0.00000000 C 5 3 2 2.410553884758 172.76281594 0.00000000 C 6 4 1 2.410276021921 172.77610470 0.00000000 C 7 5 3 2.410383464943 172.80182352 0.00000000 C 8 6 4 2.410594410962 172.76517459 0.00000000 C 10 8 6 2.410445393053 172.76890124 0.00000000 C 9 7 5 2.410596421369 172.79988462 0.00000000 C 11 10 8 2.410456683773 172.82614876 0.00000000 C 12 9 7 2.410470847665 172.79909063 0.00000000 C 13 11 10 2.410531171283 172.74707164 0.00000000 C 14 12 9 2.410552536685 172.83415373 0.00000000 C 16 14 12 20.582562601375 144.11686375 0.00000000 C 17 16 14 2.410379073480 144.15877899 0.00000000 C 18 17 16 2.410697062212 172.76940410 0.00000000 C 17 16 14 2.410644939128 28.68753069 180.00010264 C 19 18 17 2.410286443763 172.81210223 0.00000000 C 20 17 16 2.410420509572 172.80055349 0.00000000 C 21 19 18 2.410651900900 172.78323017 0.00000000 C 22 20 17 2.410546161818 172.76102704 0.00000000 C 23 21 19 2.410403912944 172.81334930 0.00000000 C 24 22 20 2.410413794882 172.87848922 0.00000000 C 26 24 22 4.811842971756 169.30377520 0.00000000 C 25 23 21 2.410448353018 172.75807996 0.00000000 C 27 26 24 2.410516231396 169.28116214 0.00000000 C 28 25 23 2.410454241985 172.76871251 0.00000000 C 29 27 26 2.410460015506 172.84914705 0.00000000 C 30 28 25 2.410509846421 172.70905227 0.00000000 C 32 30 28 18.490311074217 147.41742650 0.00000000 C 33 32 30 2.410445584849 147.77204100 0.00000000 C 34 33 32 2.410463657822 172.79574289 0.00000000 C 33 32 30 2.410576383587 25.15120206 179.99996462 C 35 34 33 2.410470399412 172.85797051 0.00000000 C 36 33 32 2.410391520749 172.90674327 0.00000000 C 37 35 34 4.812077173598 169.27129417 0.00000000 C 38 36 33 2.410642221626 172.82439544 0.00000000 C 39 37 35 2.410607670796 169.25797146 0.00000000 C 40 38 36 2.410322162631 172.75787014 0.00000000 C 42 40 38 2.410586012810 172.81747994 0.00000000 C 41 39 37 2.410348717398 172.78015575 0.00000000 C 43 42 40 2.410449838852 172.73425061 0.00000000 C 44 41 39 2.410586153573 172.76039893 0.00000000 C 45 43 42 2.410416044093 172.75047863 0.00000000 C 46 44 41 2.410473224481 172.77505381 0.00000000 C 27 26 24 2.410422635288 3.51960570 179.99999915 C 39 37 35 2.410392142579 3.46898430 179.99999852 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27336 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66550 la=0 lb=0: 7800 shell pairs la=1 lb=0: 10818 shell pairs la=1 lb=1: 3868 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.56 MB left = 7457.44 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.049085112656 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.903e-11 Time for diagonalization ... 0.182 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.579e-06 Time for construction of square roots ... 0.150 sec Total time needed ... 0.348 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303103 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.3 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -1903.5388275420395985 0.00e+00 2.36e-04 6.18e-04 1.69e-04 1.9 *** Restarting incremental Fock matrix formation *** 2 -1903.5389167660709973 -8.92e-05 7.35e-05 1.88e-04 1.69e-04 1.2 3 -1903.5389181327395818 -1.37e-06 5.67e-05 2.47e-04 5.22e-05 1.1 4 -1903.5389172779546243 8.55e-07 3.71e-05 1.29e-04 1.28e-04 1.2 5 -1903.5389183214597324 -1.04e-06 2.09e-05 1.38e-04 1.42e-05 1.2 6 -1903.5389182028070536 1.19e-07 1.53e-05 1.01e-04 2.69e-05 1.2 7 -1903.5389183549436893 -1.52e-07 5.68e-06 2.78e-05 4.19e-06 1.3 8 -1903.5389183452866746 9.66e-09 4.03e-06 2.00e-05 7.14e-06 1.3 9 -1903.5389183575384777 -1.23e-08 2.50e-06 9.30e-06 2.22e-06 1.7 10 -1903.5389183553920702 2.15e-09 1.81e-06 7.04e-06 4.76e-06 1.4 11 -1903.5389183580523422 -2.66e-09 9.76e-07 4.51e-06 6.44e-07 1.4 12 -1903.5389183577303811 3.22e-10 6.87e-07 2.98e-06 1.46e-06 1.8 13 -1903.5389183581141879 -3.84e-10 2.73e-07 1.22e-06 2.15e-07 1.5 14 -1903.5389183580950885 1.91e-11 1.90e-07 8.45e-07 3.46e-07 1.6 15 -1903.5389183581169164 -2.18e-11 1.03e-07 3.36e-07 6.16e-08 1.6 16 -1903.5389183581132784 3.64e-12 6.06e-08 2.04e-07 1.34e-07 1.7 17 -1903.5389183581178258 -4.55e-12 6.45e-08 1.63e-07 3.84e-08 2.0 18 -1903.5389183581269208 -9.09e-12 3.33e-08 1.16e-07 5.71e-08 1.8 19 -1903.5389183581178258 9.09e-12 4.61e-08 8.04e-08 1.67e-08 1.8 20 -1903.5389183581287398 -1.09e-11 2.48e-08 3.57e-08 1.89e-08 1.9 21 -1903.5389183581196448 9.09e-12 2.57e-08 5.86e-08 5.38e-09 2.0 *** Restarting incremental Fock matrix formation *** 22 -1903.5389183581214638 -1.82e-12 1.67e-08 3.11e-08 5.85e-09 2.0 23 -1903.5389183581223733 -9.09e-13 8.05e-09 1.60e-08 1.98e-09 2.4 24 -1903.5389183581223733 0.00e+00 4.57e-09 7.10e-09 3.55e-09 2.1 ***Energy convergence achieved*** 25 -1903.5389183581214638 9.09e-13 2.53e-09 4.56e-09 1.71e-09 2.1 26 -1903.5389183581050929 1.64e-11 1.04e-09 1.62e-09 1.69e-09 2.2 27 -1903.5389183581150974 -1.00e-11 2.03e-11 3.04e-11 1.00e-09 2.2 ***Orbital Rotation convergence achieved*** 28 -1903.5389183581232828 -8.19e-12 0.00e+00 0.00e+00 9.98e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** 29 -1903.5389183581232828 0.00e+00 0.00e+00 0.00e+00 9.98e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 29 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53891835812328 Eh -51797.92732 eV Components: Nuclear Repulsion : 3013.04908511265558 Eh 81989.23386 eV Electronic Energy : -4916.58800347077886 Eh -133787.16118 eV One Electron Energy: -8543.01889227892752 Eh -232467.36247 eV Two Electron Energy: 3626.43088880814867 Eh 98680.20129 eV Virial components: Potential Energy : -3799.21505853498911 Eh -103381.89758 eV Kinetic Energy : 1895.67614017686606 Eh 51583.97025 eV Virial Ratio : 2.00414774339066 DFT components: N(Alpha) : 149.999999575045 electrons N(Beta) : 149.999999575045 electrons N(Total) : 299.999999150090 electrons E(X) : -259.523551921652 Eh E(C) : -9.788068857343 Eh E(XC) : -269.311620778996 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.2412e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9808e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 59 sec Finished LeanSCF after 59.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 61.9 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019112036 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604606 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555425787428 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001536 0.000024065 0.000000000 2 C : -0.000004553 0.000023680 0.000000000 3 C : -0.000007481 0.000022880 0.000000000 4 C : 0.000001509 0.000024082 -0.000000000 5 C : -0.000010294 0.000021751 0.000000000 6 C : 0.000004530 0.000023687 -0.000000000 7 C : -0.000012926 0.000020261 0.000000000 8 C : 0.000007469 0.000022919 -0.000000000 9 C : -0.000015348 0.000018467 0.000000000 10 C : 0.000010284 0.000021781 -0.000000000 11 C : 0.000012929 0.000020289 -0.000000000 12 C : -0.000017526 0.000016392 0.000000000 13 C : 0.000015375 0.000018512 -0.000000000 14 C : -0.000019432 0.000014059 0.000000000 15 C : 0.000017550 0.000016425 -0.000000000 16 C : -0.000021052 0.000011515 0.000000000 17 C : -0.000019436 -0.000014048 -0.000000000 18 C : -0.000017543 -0.000016397 -0.000000000 19 C : -0.000015355 -0.000018465 -0.000000000 20 C : -0.000021044 -0.000011496 -0.000000000 21 C : -0.000012935 -0.000020261 -0.000000000 22 C : -0.000022297 -0.000008763 -0.000000000 23 C : -0.000010298 -0.000021742 -0.000000000 24 C : -0.000023132 -0.000005893 -0.000000000 25 C : -0.000007502 -0.000022918 -0.000000000 26 C : -0.000023646 -0.000002964 -0.000000000 27 C : -0.000023683 0.000002960 0.000000000 28 C : -0.000004567 -0.000023724 -0.000000000 29 C : -0.000023182 0.000005904 0.000000000 30 C : -0.000001540 -0.000024164 -0.000000000 31 C : -0.000022330 0.000008783 0.000000000 32 C : 0.000001531 -0.000024170 0.000000000 33 C : 0.000020863 -0.000011414 0.000000000 34 C : 0.000022176 -0.000008752 0.000000000 35 C : 0.000023095 -0.000005936 0.000000000 36 C : 0.000019299 -0.000013933 0.000000000 37 C : 0.000023680 -0.000003025 0.000000000 38 C : 0.000017487 -0.000016288 0.000000000 39 C : 0.000023776 0.000002952 -0.000000000 40 C : 0.000015391 -0.000018424 0.000000000 41 C : 0.000023281 0.000005918 -0.000000000 42 C : 0.000012992 -0.000020263 0.000000000 43 C : 0.000010366 -0.000021816 0.000000000 44 C : 0.000022388 0.000008799 -0.000000000 45 C : 0.000007541 -0.000022990 0.000000000 46 C : 0.000021087 0.000011536 -0.000000000 47 C : 0.000004581 -0.000023791 0.000000000 48 C : 0.000019435 0.000014070 -0.000000000 49 C : -0.000023784 -0.000000006 -0.000000000 50 C : 0.000023805 -0.000000045 0.000000000 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001697877 RMS gradient ... 0.0000138631 MAX gradient ... 0.0000241702 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000057434 -0.000015677 -0.000000001 2 C : -0.000024033 0.000022033 0.000000000 3 C : 0.000008459 -0.000032921 -0.000000002 4 C : -0.000066205 0.000024045 0.000000004 5 C : 0.000043780 0.000044746 0.000000001 6 C : 0.000055362 -0.000038478 -0.000000002 7 C : -0.000059940 -0.000050555 -0.000000000 8 C : -0.000043732 0.000036353 0.000000001 9 C : 0.000094355 0.000078717 0.000000001 10 C : 0.000013592 0.000000142 -0.000000002 11 C : -0.000027887 -0.000054233 0.000000001 12 C : -0.000103613 -0.000077862 -0.000000000 13 C : -0.000018280 0.000081974 -0.000000002 14 C : 0.000101090 0.000079530 0.000000000 15 C : 0.000090738 -0.000020838 -0.000000000 16 C : -0.000056636 -0.000087601 0.000000000 17 C : 0.000110971 -0.000065043 0.000000001 18 C : -0.000121381 0.000056934 0.000000000 19 C : 0.000101374 -0.000068401 -0.000000000 20 C : -0.000062355 0.000078932 0.000000001 21 C : -0.000068468 0.000033989 0.000000001 22 C : -0.000039456 -0.000059625 0.000000001 23 C : 0.000073438 0.000002600 0.000000000 24 C : 0.000032633 0.000037917 0.000000000 25 C : -0.000011392 -0.000019606 -0.000000000 26 C : -0.000052006 -0.000013765 -0.000000004 27 C : -0.000064072 0.000017731 0.000000018 28 C : -0.000008771 0.000031764 -0.000000001 29 C : 0.000015992 -0.000038230 0.000000003 30 C : 0.000040368 -0.000040820 0.000000001 31 C : -0.000032370 0.000065199 -0.000000000 32 C : -0.000048907 0.000021351 -0.000000002 33 C : -0.000021217 0.000072014 -0.000000002 34 C : 0.000057379 0.000009601 -0.000000001 35 C : -0.000013657 -0.000051551 0.000000001 36 C : -0.000096419 -0.000034723 -0.000000001 37 C : 0.000139068 -0.000002463 0.000000005 38 C : 0.000085257 0.000043815 0.000000000 39 C : 0.000127199 -0.000001448 -0.000000018 40 C : -0.000028098 -0.000090202 0.000000001 41 C : 0.000016001 0.000051902 -0.000000004 42 C : -0.000005233 0.000059344 -0.000000001 43 C : -0.000001497 -0.000021077 0.000000002 44 C : 0.000019245 -0.000020563 -0.000000000 45 C : -0.000027372 -0.000015487 -0.000000001 46 C : 0.000057465 -0.000030788 -0.000000000 47 C : 0.000038116 0.000004029 0.000000001 48 C : -0.000130975 -0.000000045 0.000000001 49 C : 0.000123990 -0.000003498 -0.000000021 50 C : -0.000269335 0.000000842 0.000000021 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000007 0.0000000028 -0.0000077428 Norm of the Cartesian gradient ... 0.0006352812 RMS gradient ... 0.0000518705 MAX gradient ... 0.0002693354 ------- TIMINGS ------- Total SCF gradient time .... 1.262 sec Densities .... 0.030 sec ( 2.4%) One electron gradient .... 0.067 sec ( 5.3%) RI-J Coulomb gradient .... 0.350 sec ( 27.8%) XC gradient .... 0.670 sec ( 53.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555425787 Eh Current gradient norm .... 0.000635281 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999960743 Lowest eigenvalues of augmented Hessian: -0.000000958 0.000137032 0.001355491 0.007208681 0.010504336 Length of the computed step .... 0.008861096 The final length of the internal step .... 0.008861096 Converting the step to Cartesian space: Initial RMS(Int)= 0.0007005311 Transforming coordinates: Iter 0: RMS(Cart)= 0.0013325181 RMS(Int)= 0.0007005428 done Storing new coordinates .... done The predicted energy change is .... -0.000000479 Previously predicted energy change .... -0.000001499 Actually observed energy change .... -0.000001936 Ratio of predicted to observed change .... 1.291696501 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000019361 0.0000050000 YES RMS gradient 0.0000402502 0.0001000000 YES MAX gradient 0.0002637622 0.0003000000 YES RMS step 0.0007005311 0.0020000000 YES MAX step 0.0060659376 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0032 Max(Angles) 0.05 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2756 0.000010 -0.0000 1.2756 2. B(C 2,C 1) 1.2755 -0.000008 0.0001 1.2756 3. B(C 3,C 0) 1.2755 -0.000057 0.0001 1.2756 4. B(C 4,C 2) 1.2756 -0.000010 -0.0000 1.2756 5. B(C 5,C 3) 1.2756 0.000011 -0.0001 1.2756 6. B(C 6,C 4) 1.2756 0.000049 -0.0000 1.2756 7. B(C 7,C 5) 1.2755 -0.000051 0.0001 1.2756 8. B(C 8,C 6) 1.2755 -0.000029 0.0000 1.2756 9. B(C 9,C 7) 1.2756 0.000002 -0.0000 1.2756 10. B(C 10,C 9) 1.2756 -0.000008 0.0000 1.2756 11. B(C 11,C 8) 1.2756 0.000094 -0.0001 1.2755 12. B(C 12,C 10) 1.2756 -0.000015 0.0000 1.2756 13. B(C 13,C 11) 1.2756 -0.000034 0.0001 1.2756 14. B(C 14,C 12) 1.2756 0.000049 -0.0000 1.2756 15. B(C 15,C 13) 1.2756 0.000089 -0.0001 1.2755 16. B(C 17,C 16) 1.2755 -0.000029 0.0001 1.2756 17. B(C 18,C 17) 1.2757 0.000095 -0.0001 1.2756 18. B(C 19,C 16) 1.2757 0.000089 -0.0001 1.2755 19. B(C 20,C 18) 1.2755 -0.000025 0.0000 1.2755 20. B(C 21,C 19) 1.2755 -0.000013 0.0000 1.2756 21. B(C 22,C 20) 1.2757 0.000052 -0.0000 1.2756 22. B(C 22,C 0) 19.7092 -0.000003 -0.0003 19.7089 23. B(C 23,C 21) 1.2756 0.000030 -0.0001 1.2755 24. B(C 24,C 22) 1.2755 -0.000004 -0.0000 1.2755 25. B(C 25,C 23) 1.2755 0.000003 0.0000 1.2755 26. B(C 27,C 24) 1.2756 -0.000000 0.0001 1.2756 27. B(C 28,C 26) 1.2756 -0.000001 0.0000 1.2756 28. B(C 29,C 27) 1.2756 0.000014 -0.0000 1.2755 29. B(C 30,C 28) 1.2756 0.000031 -0.0001 1.2755 30. B(C 30,C 15) 1.2756 -0.000019 0.0000 1.2756 31. B(C 31,C 29) 1.2756 -0.000030 0.0001 1.2757 32. B(C 32,C 22) 13.8919 -0.000014 0.0026 13.8945 33. B(C 32,C 0) 17.8015 -0.000005 0.0013 17.8028 34. B(C 33,C 32) 1.2756 0.000009 0.0000 1.2756 35. B(C 34,C 33) 1.2756 -0.000024 0.0000 1.2756 36. B(C 35,C 32) 1.2756 0.000071 -0.0001 1.2755 37. B(C 36,C 34) 1.2756 0.000030 -0.0000 1.2756 38. B(C 37,C 35) 1.2755 -0.000015 0.0000 1.2756 39. B(C 39,C 37) 1.2757 0.000072 -0.0001 1.2756 40. B(C 40,C 38) 1.2756 0.000031 0.0000 1.2756 41. B(C 41,C 39) 1.2755 -0.000006 0.0000 1.2755 42. B(C 42,C 41) 1.2756 0.000022 0.0000 1.2757 43. B(C 43,C 40) 1.2755 -0.000016 0.0000 1.2755 44. B(C 44,C 42) 1.2756 0.000011 -0.0000 1.2755 45. B(C 45,C 32) 9.7899 -0.000007 0.0002 9.7901 46. B(C 45,C 22) 19.3312 -0.000002 0.0002 19.3313 47. B(C 45,C 0) 10.8821 0.000013 -0.0000 10.8821 48. B(C 45,C 43) 1.2756 0.000013 0.0000 1.2757 49. B(C 46,C 44) 1.2755 -0.000020 0.0001 1.2756 50. B(C 46,C 31) 1.2756 0.000019 -0.0000 1.2755 51. B(C 47,C 45) 1.2756 0.000054 -0.0001 1.2755 52. B(C 47,C 14) 1.2756 -0.000024 0.0000 1.2756 53. B(C 48,C 45) 19.6501 0.000006 0.0011 19.6512 54. B(C 48,C 32) 19.6343 -0.000012 0.0032 19.6375 55. B(C 48,C 22) 10.8866 -0.000000 -0.0004 10.8863 56. B(C 48,C 0) 13.9060 -0.000003 0.0009 13.9069 57. B(C 48,C 26) 1.2755 0.000013 -0.0000 1.2755 58. B(C 48,C 25) 1.2756 0.000014 -0.0000 1.2756 59. B(C 49,C 38) 1.2755 0.000023 -0.0000 1.2755 60. B(C 49,C 36) 1.2756 0.000023 -0.0000 1.2756 61. A(C 1,C 0,C 3) 172.79 -0.000004 -0.00 172.78 62. A(C 0,C 1,C 2) 172.74 -0.000015 0.00 172.74 63. A(C 1,C 2,C 4) 172.82 0.000037 -0.01 172.81 64. A(C 0,C 3,C 5) 172.75 -0.000027 0.01 172.75 65. A(C 2,C 4,C 6) 172.76 0.000009 -0.00 172.76 66. A(C 3,C 5,C 7) 172.78 0.000005 -0.00 172.77 67. A(C 4,C 6,C 8) 172.80 0.000028 -0.00 172.80 68. A(C 5,C 7,C 9) 172.77 -0.000024 0.00 172.77 69. A(C 6,C 8,C 11) 172.80 0.000019 -0.00 172.80 70. A(C 7,C 9,C 10) 172.77 0.000006 -0.00 172.77 71. A(C 9,C 10,C 12) 172.83 0.000052 -0.01 172.82 72. A(C 8,C 11,C 13) 172.80 0.000001 0.00 172.80 73. A(C 10,C 12,C 14) 172.75 -0.000046 0.01 172.76 74. A(C 11,C 13,C 15) 172.83 0.000028 -0.00 172.83 75. A(C 12,C 14,C 47) 172.76 -0.000025 0.00 172.77 76. A(C 13,C 15,C 30) 172.80 -0.000039 0.01 172.82 77. A(C 17,C 16,C 19) 172.85 0.000031 -0.01 172.84 78. A(C 16,C 17,C 18) 172.77 -0.000034 0.00 172.77 79. A(C 17,C 18,C 20) 172.81 0.000011 -0.01 172.80 80. A(C 16,C 19,C 21) 172.80 -0.000037 0.01 172.81 81. A(C 18,C 20,C 22) 172.78 0.000015 -0.01 172.78 82. A(C 19,C 21,C 23) 172.76 -0.000077 0.01 172.77 83. A(C 20,C 22,C 24) 172.81 0.000035 -0.02 172.80 84. A(C 21,C 23,C 25) 172.88 0.000022 -0.00 172.87 85. A(C 22,C 24,C 27) 172.76 0.000001 0.00 172.76 86. A(C 23,C 25,C 48) 172.82 0.000018 -0.01 172.82 87. A(C 28,C 26,C 48) 172.80 -0.000023 0.00 172.80 88. A(C 24,C 27,C 29) 172.77 0.000020 -0.00 172.77 89. A(C 26,C 28,C 30) 172.85 -0.000028 0.01 172.86 90. A(C 27,C 29,C 31) 172.71 -0.000034 0.01 172.72 91. A(C 15,C 30,C 28) 172.75 -0.000098 0.02 172.77 92. A(C 29,C 31,C 46) 172.76 0.000007 0.01 172.77 93. A(C 33,C 32,C 35) 172.92 0.000041 -0.02 172.90 94. A(C 32,C 33,C 34) 172.80 -0.000076 0.00 172.80 95. A(C 33,C 34,C 36) 172.86 -0.000070 0.01 172.86 96. A(C 32,C 35,C 37) 172.91 0.000088 -0.02 172.88 97. A(C 34,C 36,C 49) 172.74 -0.000066 0.01 172.75 98. A(C 35,C 37,C 39) 172.82 -0.000013 -0.01 172.82 99. A(C 40,C 38,C 49) 172.73 -0.000064 0.02 172.74 100. A(C 37,C 39,C 41) 172.76 -0.000045 0.01 172.77 101. A(C 38,C 40,C 43) 172.78 -0.000095 0.02 172.80 102. A(C 39,C 41,C 42) 172.82 0.000038 -0.00 172.82 103. A(C 41,C 42,C 44) 172.73 -0.000010 0.01 172.74 104. A(C 40,C 43,C 45) 172.76 -0.000060 0.02 172.78 105. A(C 42,C 44,C 46) 172.75 -0.000018 0.01 172.76 106. A(C 43,C 45,C 47) 172.78 0.000001 0.01 172.78 107. A(C 31,C 46,C 44) 172.72 -0.000009 0.01 172.73 108. A(C 14,C 47,C 45) 172.89 0.000118 -0.02 172.87 109. L(C 25,C 48,C 26,C 23, 2) 180.00 0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 172.96 0.000139 -0.03 172.93 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 -0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 173.06 0.000264 -0.05 173.01 113. D(C 2,C 1,C 0,C 3) -0.00 -0.000000 0.00 -0.00 114. D(C 4,C 2,C 1,C 0) -0.00 -0.000000 0.00 -0.00 115. D(C 5,C 3,C 0,C 1) -0.00 -0.000000 0.00 -0.00 116. D(C 6,C 4,C 2,C 1) -0.00 -0.000000 0.00 -0.00 117. D(C 7,C 5,C 3,C 0) -0.00 -0.000000 0.00 -0.00 118. D(C 8,C 6,C 4,C 2) -0.00 -0.000000 0.00 -0.00 119. D(C 9,C 7,C 5,C 3) -0.00 -0.000000 0.00 -0.00 120. D(C 11,C 8,C 6,C 4) -0.00 -0.000000 0.00 -0.00 121. D(C 10,C 9,C 7,C 5) -0.00 -0.000000 0.00 -0.00 122. D(C 12,C 10,C 9,C 7) -0.00 -0.000000 0.00 -0.00 123. D(C 13,C 11,C 8,C 6) -0.00 -0.000000 -0.00 -0.00 124. D(C 14,C 12,C 10,C 9) -0.00 -0.000000 0.00 -0.00 125. D(C 15,C 13,C 11,C 8) -0.00 0.000000 -0.00 -0.00 126. D(C 47,C 14,C 12,C 10) -0.00 -0.000000 -0.00 -0.00 127. D(C 30,C 15,C 13,C 11) -0.00 0.000000 -0.00 -0.00 128. D(C 18,C 17,C 16,C 19) -0.00 -0.000000 0.00 -0.00 129. D(C 20,C 18,C 17,C 16) -0.00 -0.000000 0.00 -0.00 130. D(C 21,C 19,C 16,C 17) -0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) -0.00 -0.000000 0.00 -0.00 132. D(C 23,C 21,C 19,C 16) 0.00 0.000000 -0.00 0.00 133. D(C 24,C 22,C 20,C 18) -0.00 -0.000000 0.00 -0.00 134. D(C 25,C 23,C 21,C 19) 0.00 0.000000 -0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 0.00 -0.00 136. D(C 48,C 25,C 23,C 21) 0.00 0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 0.000000 -0.00 -0.00 138. D(C 29,C 27,C 24,C 22) -0.00 -0.000000 0.00 -0.00 139. D(C 30,C 28,C 26,C 48) 0.00 0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 0.00 -0.00 141. D(C 15,C 30,C 28,C 26) 0.00 0.000000 -0.00 -0.00 142. D(C 28,C 30,C 15,C 13) 0.00 0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) -0.00 -0.000000 0.00 -0.00 144. D(C 34,C 33,C 32,C 35) -0.00 0.000000 0.00 0.00 145. D(C 36,C 34,C 33,C 32) 0.00 0.000000 -0.00 -0.00 146. D(C 37,C 35,C 32,C 33) -0.00 -0.000000 0.00 -0.00 147. D(C 49,C 36,C 34,C 33) 0.00 0.000000 -0.00 -0.00 148. D(C 39,C 37,C 35,C 32) -0.00 -0.000000 0.00 0.00 149. D(C 40,C 38,C 36,C 34) 0.00 0.000000 -0.00 -0.00 150. D(C 41,C 39,C 37,C 35) -0.00 -0.000000 0.00 0.00 151. D(C 43,C 40,C 38,C 49) 0.00 0.000000 -0.00 -0.00 152. D(C 42,C 41,C 39,C 37) -0.00 -0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) -0.00 -0.000000 0.00 -0.00 154. D(C 45,C 43,C 40,C 38) 0.00 0.000000 -0.00 -0.00 155. D(C 46,C 44,C 42,C 41) -0.00 -0.000000 0.00 -0.00 156. D(C 47,C 45,C 43,C 40) 0.00 0.000000 -0.00 -0.00 157. D(C 31,C 46,C 44,C 42) -0.00 -0.000000 0.00 -0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 0.00 -0.00 159. D(C 14,C 47,C 45,C 43) -0.00 0.000000 -0.00 -0.00 160. D(C 45,C 47,C 14,C 12) -0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.309 %) Internal coordinates : 0.000 s ( 0.638 %) B/P matrices and projection : 0.005 s (49.335 %) Hessian update/contruction : 0.001 s ( 5.926 %) Making the step : 0.002 s (23.056 %) Converting the step to Cartesian: 0.000 s ( 3.032 %) Storing new data : 0.000 s ( 0.394 %) Checking convergence : 0.000 s ( 1.075 %) Final printing : 0.002 s (16.236 %) Total time : 0.009 s Time for energy+gradient : 121.545 s Time for complete geometry iter : 134.328 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 26 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.636677 10.153985 0.000000 C -1.902043 9.992882 -0.000000 C -3.136881 9.673175 -0.000000 C 0.638958 10.154864 0.000000 C -4.322030 9.201428 -0.000001 C 1.904470 9.994850 0.000001 C -5.438306 8.584129 -0.000001 C 3.139776 9.676897 0.000001 C -6.468395 7.831820 -0.000001 C 4.325265 9.205962 0.000001 C 5.442017 8.589515 0.000001 C -7.396035 6.956329 -0.000001 C 6.472908 7.838285 0.000001 C -8.206734 5.971443 -0.000001 C 7.400859 6.963105 0.000001 C -8.888102 4.893196 -0.000001 C -8.208714 -5.976821 0.000001 C -7.398542 -6.962076 0.000001 C -6.470840 -7.837584 0.000001 C -8.889664 -4.898248 0.000001 C -5.440826 -8.589908 0.000001 C -9.430231 -3.742863 0.000000 C -4.324285 -9.206841 0.000001 C -9.821062 -2.528670 0.000000 C -3.139313 -9.678878 0.000001 C -10.058260 -1.275368 0.000000 C -10.058299 1.270841 -0.000001 C -1.904223 -9.997860 0.000001 C -9.820824 2.524143 -0.000001 C -0.638894 -10.158795 0.000001 C -9.429365 3.738083 -0.000001 C 0.636795 -10.158179 0.000001 C 8.882629 -4.890084 -0.000001 C 9.424974 -3.735526 -0.000001 C 9.818321 -2.522078 -0.000001 C 8.201755 -5.968677 -0.000001 C 10.057884 -1.269209 -0.000001 C 7.392439 -6.954625 -0.000001 C 10.061533 1.277105 -0.000000 C 6.466194 -7.831683 -0.000001 C 9.825364 2.530694 0.000000 C 5.436986 -8.585102 -0.000000 C 4.321512 -9.203981 -0.000000 C 9.434002 3.744710 0.000001 C 3.136915 -9.676963 0.000000 C 8.893040 4.899996 0.000001 C 1.902091 -9.997013 0.000000 C 8.211274 5.977968 0.000001 C -10.136887 -0.002241 -0.000000 C 10.137470 0.003871 -0.000001 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.203145 19.188251 0.000000 1 C 6.0000 0 12.011 -3.594340 18.883810 -0.000000 2 C 6.0000 0 12.011 -5.927846 18.279652 -0.000001 3 C 6.0000 0 12.011 1.207455 19.189913 0.000001 4 C 6.0000 0 12.011 -8.167452 17.388179 -0.000001 5 C 6.0000 0 12.011 3.598926 18.887529 0.000001 6 C 6.0000 0 12.011 -10.276908 16.221652 -0.000001 7 C 6.0000 0 12.011 5.933317 18.286684 0.000002 8 C 6.0000 0 12.011 -12.223495 14.799996 -0.000002 9 C 6.0000 0 12.011 8.173566 17.396747 0.000002 10 C 6.0000 0 12.011 10.283922 16.231830 0.000002 11 C 6.0000 0 12.011 -13.976481 13.145557 -0.000002 12 C 6.0000 0 12.011 12.232024 14.812211 0.000002 13 C 6.0000 0 12.011 -15.508479 11.284392 -0.000002 14 C 6.0000 0 12.011 13.985597 13.158362 0.000002 15 C 6.0000 0 12.011 -16.796079 9.246800 -0.000002 16 C 6.0000 0 12.011 -15.512222 -11.294555 0.000001 17 C 6.0000 0 12.011 -13.981219 -13.156418 0.000001 18 C 6.0000 0 12.011 -12.228115 -14.810887 0.000001 19 C 6.0000 0 12.011 -16.799031 -9.256348 0.000001 20 C 6.0000 0 12.011 -10.281672 -16.232574 0.000001 21 C 6.0000 0 12.011 -17.820553 -7.072985 0.000001 22 C 6.0000 0 12.011 -8.171715 -17.398408 0.000001 23 C 6.0000 0 12.011 -18.559118 -4.778494 0.000001 24 C 6.0000 0 12.011 -5.932441 -18.290428 0.000001 25 C 6.0000 0 12.011 -19.007357 -2.410097 0.000000 26 C 6.0000 0 12.011 -19.007430 2.401541 -0.000001 27 C 6.0000 0 12.011 -3.598459 -18.893217 0.000001 28 C 6.0000 0 12.011 -18.558668 4.769939 -0.000001 29 C 6.0000 0 12.011 -1.207335 -19.197340 0.000001 30 C 6.0000 0 12.011 -17.818918 7.063953 -0.000002 31 C 6.0000 0 12.011 1.203369 -19.196177 0.000001 32 C 6.0000 0 12.011 16.785736 -9.240919 -0.000003 33 C 6.0000 0 12.011 17.810619 -7.059122 -0.000003 34 C 6.0000 0 12.011 18.553938 -4.766037 -0.000003 35 C 6.0000 0 12.011 15.499071 -11.279165 -0.000002 36 C 6.0000 0 12.011 19.006646 -2.398458 -0.000002 37 C 6.0000 0 12.011 13.969685 -13.142337 -0.000002 38 C 6.0000 0 12.011 19.013541 2.413378 -0.000000 39 C 6.0000 0 12.011 12.219336 -14.799736 -0.000001 40 C 6.0000 0 12.011 18.567247 4.782319 0.000000 41 C 6.0000 0 12.011 10.274415 -16.223492 -0.000001 42 C 6.0000 0 12.011 8.166473 -17.393003 -0.000000 43 C 6.0000 0 12.011 17.827681 7.076476 0.000001 44 C 6.0000 0 12.011 5.927911 -18.286810 0.000000 45 C 6.0000 0 12.011 16.805410 9.259650 0.000002 46 C 6.0000 0 12.011 3.594431 -18.891618 0.000001 47 C 6.0000 0 12.011 15.517060 11.296723 0.000002 48 C 6.0000 0 12.011 -19.155940 -0.004235 -0.000000 49 C 6.0000 0 12.011 19.157042 0.007315 -0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275580265211 0.00000000 0.00000000 C 2 1 0 1.275554013698 172.74026228 0.00000000 C 1 2 3 1.275634824937 172.78376571 0.00000000 C 3 2 1 1.275587149115 172.81047789 0.00000000 C 4 1 2 1.275588109610 172.75413440 0.00000000 C 5 3 2 1.275590404035 172.76243439 0.00000000 C 6 4 1 1.275569359098 172.77241899 0.00000000 C 7 5 3 1.275559190224 172.80066482 0.00000000 C 8 6 4 1.275602785355 172.76855101 0.00000000 C 10 8 6 1.275595027724 172.76668192 0.00000000 C 9 7 5 1.275539970898 172.79849527 0.00000000 C 11 10 8 1.275571619245 172.81719714 0.00000000 C 12 9 7 1.275630197627 172.80252824 0.00000000 C 13 11 10 1.275551839689 172.75790674 0.00000000 C 14 12 9 1.275492003551 172.83056747 0.00000000 C 16 14 12 10.891227697879 144.13389677 0.00000000 C 17 16 14 1.275580810101 144.14605391 0.00000000 C 18 17 16 1.275596175896 172.77233933 0.00000000 C 17 16 14 1.275544065097 28.68961134 179.99998175 C 19 18 17 1.275507423880 172.80248573 0.00000000 C 20 17 16 1.275589171588 172.80730019 0.00000000 C 21 19 18 1.275644824194 172.77788374 0.00000000 C 22 20 17 1.275544364253 172.76933985 0.00000000 C 23 21 19 1.275530843568 172.79762712 0.00000000 C 24 22 20 1.275550068832 172.87429378 0.00000000 C 26 24 22 2.546208919220 169.28393128 0.00000000 C 25 23 21 1.275616383961 172.76113271 0.00000000 C 27 26 24 1.275602238037 169.26995946 0.00000000 C 28 25 23 1.275522127245 172.76731653 0.00000000 C 29 27 26 1.275496081861 172.85623329 0.00000000 C 30 28 25 1.275689283778 172.72391898 0.00000000 C 32 30 28 9.785019579986 147.45395510 0.00000000 C 33 32 30 1.275594072219 147.73512499 0.00000000 C 34 33 32 1.275608936961 172.79900522 0.00000000 C 33 32 30 1.275520789794 25.16371278 180.00001620 C 35 34 33 1.275567199702 172.86450065 0.00000000 C 36 33 32 1.275572813853 172.88170853 0.00000000 C 37 35 34 2.546316454858 169.25715776 0.00000000 C 38 36 33 1.275601889584 172.81846783 0.00000000 C 39 37 35 1.275641960247 169.24877056 0.00000000 C 40 38 36 1.275503337422 172.76797446 0.00000000 C 42 40 38 1.275654751122 172.81650258 0.00000000 C 41 39 37 1.275538204216 172.80137566 0.00000000 C 43 42 40 1.275531388618 172.74364882 0.00000000 C 44 41 39 1.275666816143 172.77640894 0.00000000 C 32 30 28 1.275518440423 172.76872456 0.00000000 C 46 44 41 1.275472101053 172.77997164 0.00000000 C 27 26 24 1.275505159862 3.53328455 179.99999879 C 39 37 35 1.275496443430 3.49524556 180.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.410497363084 0.00000000 0.00000000 C 2 1 0 2.410447754913 172.74026228 0.00000000 C 1 2 3 2.410600466024 172.78376571 0.00000000 C 3 2 1 2.410510371777 172.81047789 0.00000000 C 4 1 2 2.410512186849 172.75413440 0.00000000 C 5 3 2 2.410516522683 172.76243439 0.00000000 C 6 4 1 2.410476753517 172.77241899 0.00000000 C 7 5 3 2.410457537130 172.80066482 0.00000000 C 8 6 4 2.410539919988 172.76855101 0.00000000 C 10 8 6 2.410525260191 172.76668192 0.00000000 C 9 7 5 2.410421217867 172.79849527 0.00000000 C 11 10 8 2.410481024575 172.81719714 0.00000000 C 12 9 7 2.410591721676 172.80252824 0.00000000 C 13 11 10 2.410443646632 172.75790674 0.00000000 C 14 12 9 2.410330572718 172.83056747 0.00000000 C 16 14 12 20.581437611168 144.13389677 0.00000000 C 17 16 14 2.410498392776 144.14605391 0.00000000 C 18 17 16 2.410527429921 172.77233933 0.00000000 C 17 16 14 2.410428954782 28.68961134 179.99998175 C 19 18 17 2.410359712917 172.80248573 0.00000000 C 20 17 16 2.410514193696 172.80730019 0.00000000 C 21 19 18 2.410619361881 172.77788374 0.00000000 C 22 20 17 2.410429520105 172.76933985 0.00000000 C 23 21 19 2.410403969713 172.79762712 0.00000000 C 24 22 20 2.410440300196 172.87429378 0.00000000 C 26 24 22 4.811637537074 169.28393128 0.00000000 C 25 23 21 2.410565617630 172.76113271 0.00000000 C 27 26 24 2.410538885707 169.26995946 0.00000000 C 28 25 23 2.410387498250 172.76731653 0.00000000 C 29 27 26 2.410338279608 172.85623329 0.00000000 C 30 28 25 2.410703378319 172.72391898 0.00000000 C 32 30 28 18.491007221231 147.45395510 0.00000000 C 33 32 30 2.410523454547 147.73512499 0.00000000 C 34 33 32 2.410551544839 172.79900522 0.00000000 C 33 32 30 2.410384970833 25.16371278 180.00001620 C 35 34 33 2.410472672849 172.86450065 0.00000000 C 36 33 32 2.410483282057 172.88170853 0.00000000 C 37 35 34 4.811840749980 169.25715776 0.00000000 C 38 36 33 2.410538227226 172.81846783 0.00000000 C 39 37 35 2.410613949805 169.24877056 0.00000000 C 40 38 36 2.410351990631 172.76797446 0.00000000 C 42 40 38 2.410638121057 172.81650258 0.00000000 C 41 39 37 2.410417879322 172.80137566 0.00000000 C 43 42 40 2.410404999709 172.74364882 0.00000000 C 44 41 39 2.410660920642 172.77640894 0.00000000 C 32 30 28 2.410380531165 172.76872456 0.00000000 C 46 44 41 2.410292962448 172.77997164 0.00000000 C 27 26 24 2.410355434543 3.53328455 179.99999879 C 39 37 35 2.410338962873 3.49524556 180.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27336 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66550 la=0 lb=0: 7800 shell pairs la=1 lb=0: 10818 shell pairs la=1 lb=1: 3868 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.56 MB left = 7457.44 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.048640516117 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.842e-11 Time for diagonalization ... 0.182 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.579e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.351 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303100 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.6 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -1903.5389113055916823 0.00e+00 1.06e-04 3.35e-04 3.66e-05 1.8 *** Restarting incremental Fock matrix formation *** 2 -1903.5389188764293067 -7.57e-06 3.30e-05 8.10e-05 3.68e-05 1.1 3 -1903.5389189984907716 -1.22e-07 2.57e-05 6.61e-05 1.62e-05 1.1 4 -1903.5389189360648743 6.24e-08 1.51e-05 4.44e-05 3.14e-05 1.1 5 -1903.5389190268251696 -9.08e-08 9.76e-06 6.01e-05 7.27e-06 1.2 6 -1903.5389190079067703 1.89e-08 7.43e-06 4.33e-05 1.07e-05 1.4 7 -1903.5389190346450050 -2.67e-08 3.23e-06 1.38e-05 2.07e-06 1.2 8 -1903.5389190316500390 2.99e-09 2.31e-06 1.03e-05 4.49e-06 1.3 9 -1903.5389190354144375 -3.76e-09 1.46e-06 6.26e-06 1.28e-06 1.3 10 -1903.5389190347232216 6.91e-10 1.05e-06 4.01e-06 2.81e-06 1.4 11 -1903.5389190355908795 -8.68e-10 5.37e-07 2.05e-06 3.66e-07 1.5 12 -1903.5389190354926541 9.82e-11 3.77e-07 1.32e-06 7.57e-07 1.5 13 -1903.5389190355945175 -1.02e-10 1.77e-07 7.66e-07 9.16e-08 1.5 14 -1903.5389190355963365 -1.82e-12 1.20e-07 5.02e-07 2.42e-07 1.5 15 -1903.5389190356108884 -1.46e-11 7.62e-08 2.58e-07 3.81e-08 1.6 16 -1903.5389190356008839 1.00e-11 4.18e-08 1.65e-07 6.34e-08 1.9 17 -1903.5389190355990650 1.82e-12 3.86e-08 7.26e-08 1.89e-08 1.7 18 -1903.5389190356254403 -2.64e-11 1.90e-08 4.22e-08 2.83e-08 1.7 19 -1903.5389190356117979 1.36e-11 2.62e-08 6.05e-08 8.47e-09 1.9 20 -1903.5389190356072504 4.55e-12 1.62e-08 2.66e-08 1.21e-08 1.9 21 -1903.5389190356017934 5.46e-12 1.18e-08 2.86e-08 3.65e-09 1.9 *** Restarting incremental Fock matrix formation *** 22 -1903.5389190356181643 -1.64e-11 5.22e-09 1.05e-08 1.70e-09 2.3 23 -1903.5389190356081599 1.00e-11 3.05e-09 6.49e-09 1.40e-09 2.0 24 -1903.5389190356072504 9.09e-13 3.76e-10 6.54e-10 1.01e-09 2.0 25 -1903.5389190356090694 -1.82e-12 1.05e-11 1.43e-11 1.00e-09 2.2 ***Orbital Rotation convergence achieved*** 26 -1903.5389190356063409 2.73e-12 0.00e+00 0.00e+00 1.00e-09 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** 27 -1903.5389190356063409 0.00e+00 0.00e+00 0.00e+00 1.00e-09 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 27 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53891903560634 Eh -51797.92734 eV Components: Nuclear Repulsion : 3013.04864051611730 Eh 81989.22176 eV Electronic Energy : -4916.58755955172364 Eh -133787.14910 eV One Electron Energy: -8543.01800207401357 Eh -232467.33825 eV Two Electron Energy: 3626.43044252228992 Eh 98680.18914 eV Virial components: Potential Energy : -3799.21506800876068 Eh -103381.89783 eV Kinetic Energy : 1895.67614897315457 Eh 51583.97049 eV Virial Ratio : 2.00414773908862 DFT components: N(Alpha) : 149.999999574897 electrons N(Beta) : 149.999999574897 electrons N(Total) : 299.999999149794 electrons E(X) : -259.523554100455 Eh E(C) : -9.788068866499 Eh E(XC) : -269.311622966954 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 7.7553e-04 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9951e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 53 sec Finished LeanSCF after 53.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 62.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019112035 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604606 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555426464243 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.8 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001535 0.000024067 -0.000000000 2 C : -0.000004552 0.000023681 -0.000000000 3 C : -0.000007482 0.000022886 -0.000000000 4 C : 0.000001509 0.000024079 0.000000000 5 C : -0.000010295 0.000021755 -0.000000000 6 C : 0.000004529 0.000023688 0.000000000 7 C : -0.000012928 0.000020263 -0.000000000 8 C : 0.000007468 0.000022920 0.000000000 9 C : -0.000015350 0.000018466 -0.000000000 10 C : 0.000010284 0.000021785 0.000000000 11 C : 0.000012929 0.000020294 0.000000000 12 C : -0.000017524 0.000016385 -0.000000000 13 C : 0.000015374 0.000018511 0.000000000 14 C : -0.000019423 0.000014050 -0.000000000 15 C : 0.000017554 0.000016424 0.000000000 16 C : -0.000021030 0.000011505 -0.000000000 17 C : -0.000019443 -0.000014052 0.000000000 18 C : -0.000017552 -0.000016404 0.000000000 19 C : -0.000015365 -0.000018483 0.000000000 20 C : -0.000021042 -0.000011497 0.000000000 21 C : -0.000012940 -0.000020284 0.000000000 22 C : -0.000022296 -0.000008765 0.000000000 23 C : -0.000010297 -0.000021766 0.000000000 24 C : -0.000023144 -0.000005897 0.000000000 25 C : -0.000007491 -0.000022926 0.000000000 26 C : -0.000023669 -0.000002965 0.000000000 27 C : -0.000023689 0.000002969 -0.000000000 28 C : -0.000004551 -0.000023717 0.000000000 29 C : -0.000023167 0.000005909 -0.000000000 30 C : -0.000001527 -0.000024136 0.000000000 31 C : -0.000022303 0.000008780 -0.000000000 32 C : 0.000001535 -0.000024134 0.000000000 33 C : 0.000020897 -0.000011437 -0.000000000 34 C : 0.000022195 -0.000008760 -0.000000000 35 C : 0.000023108 -0.000005933 -0.000000000 36 C : 0.000019330 -0.000013963 -0.000000000 37 C : 0.000023693 -0.000003015 -0.000000000 38 C : 0.000017496 -0.000016313 -0.000000000 39 C : 0.000023766 0.000002955 -0.000000000 40 C : 0.000015378 -0.000018435 -0.000000000 41 C : 0.000023252 0.000005916 0.000000000 42 C : 0.000012970 -0.000020261 0.000000000 43 C : 0.000010342 -0.000021796 0.000000000 44 C : 0.000022359 0.000008793 0.000000000 45 C : 0.000007522 -0.000022956 0.000000000 46 C : 0.000021074 0.000011529 0.000000000 47 C : 0.000004572 -0.000023752 0.000000000 48 C : 0.000019440 0.000014068 0.000000000 49 C : -0.000023812 0.000000000 0.000000000 50 C : 0.000023830 -0.000000036 -0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0001697872 RMS gradient ... 0.0000138631 MAX gradient ... 0.0000241364 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000106247 -0.000015950 0.000000000 2 C : 0.000066771 0.000037853 -0.000000000 3 C : -0.000054385 -0.000046051 0.000000001 4 C : 0.000096821 0.000015559 -0.000000001 5 C : 0.000027335 0.000036858 0.000000000 6 C : -0.000087779 0.000000236 0.000000000 7 C : -0.000017371 -0.000025276 0.000000000 8 C : 0.000079616 -0.000004094 -0.000000000 9 C : -0.000005545 -0.000006400 -0.000000000 10 C : -0.000034701 0.000029499 0.000000000 11 C : 0.000000117 -0.000056821 -0.000000000 12 C : 0.000003009 0.000025923 0.000000000 13 C : 0.000030387 0.000022489 0.000000000 14 C : -0.000007819 -0.000062695 -0.000000000 15 C : 0.000017115 0.000048212 -0.000000000 16 C : 0.000031742 0.000052449 -0.000000000 17 C : 0.000003607 0.000071406 -0.000000001 18 C : -0.000015278 -0.000039147 -0.000000001 19 C : 0.000004770 0.000011401 -0.000000000 20 C : 0.000024411 -0.000056824 -0.000000001 21 C : -0.000029848 0.000012862 -0.000000000 22 C : -0.000063429 0.000034429 -0.000000001 23 C : 0.000052477 -0.000000762 0.000000000 24 C : 0.000049179 -0.000022251 -0.000000001 25 C : -0.000079197 0.000005623 0.000000000 26 C : -0.000050861 0.000036931 0.000000002 27 C : -0.000058308 -0.000032323 -0.000000005 28 C : 0.000084940 0.000003949 0.000000000 29 C : 0.000037461 0.000023986 -0.000000002 30 C : -0.000101944 -0.000029820 0.000000000 31 C : -0.000058968 -0.000032651 -0.000000000 32 C : 0.000099797 0.000023009 0.000000000 33 C : -0.000093866 -0.000082804 0.000000002 34 C : 0.000040499 -0.000023885 0.000000000 35 C : -0.000002404 0.000025786 -0.000000000 36 C : 0.000011820 0.000098402 0.000000000 37 C : 0.000122112 0.000043687 -0.000000005 38 C : 0.000008105 -0.000028896 0.000000001 39 C : 0.000112140 -0.000055881 0.000000010 40 C : 0.000025801 -0.000027499 -0.000000001 41 C : 0.000018686 -0.000005834 0.000000004 42 C : 0.000011789 0.000059611 0.000000001 43 C : -0.000040633 -0.000043309 -0.000000000 44 C : 0.000012048 -0.000002725 0.000000001 45 C : 0.000083623 0.000021544 0.000000001 46 C : -0.000026652 0.000112869 -0.000000000 47 C : -0.000091446 -0.000027076 0.000000000 48 C : -0.000018760 -0.000125870 -0.000000001 49 C : 0.000105733 -0.000003795 0.000000008 50 C : -0.000216468 0.000004068 -0.000000012 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000014 -0.0000000024 -0.0000091634 Norm of the Cartesian gradient ... 0.0005615445 RMS gradient ... 0.0000458499 MAX gradient ... 0.0002164684 ------- TIMINGS ------- Total SCF gradient time .... 1.353 sec Densities .... 0.028 sec ( 2.1%) One electron gradient .... 0.068 sec ( 5.0%) RI-J Coulomb gradient .... 0.349 sec ( 25.8%) XC gradient .... 0.778 sec ( 57.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555426464 Eh Current gradient norm .... 0.000561545 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999976307 Lowest eigenvalues of augmented Hessian: -0.000000698 0.000136862 0.001328305 0.007193788 0.010420020 Length of the computed step .... 0.006883825 The final length of the internal step .... 0.006883825 Converting the step to Cartesian space: Initial RMS(Int)= 0.0005442142 Transforming coordinates: Iter 0: RMS(Cart)= 0.0009329794 RMS(Int)= 0.0005442174 done Storing new coordinates .... done The predicted energy change is .... -0.000000349 Previously predicted energy change .... -0.000000479 Actually observed energy change .... -0.000000677 Ratio of predicted to observed change .... 1.412891127 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000006768 0.0000050000 YES RMS gradient 0.0000328636 0.0001000000 YES MAX gradient 0.0001903417 0.0003000000 YES RMS step 0.0005442142 0.0020000000 YES MAX step 0.0048274279 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0026 Max(Angles) 0.08 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2756 -0.000017 -0.0000 1.2756 2. B(C 2,C 1) 1.2756 0.000057 0.0000 1.2756 3. B(C 3,C 0) 1.2756 0.000074 0.0000 1.2757 4. B(C 4,C 2) 1.2756 -0.000009 0.0000 1.2756 5. B(C 5,C 3) 1.2756 -0.000022 -0.0000 1.2756 6. B(C 6,C 4) 1.2756 0.000031 -0.0000 1.2756 7. B(C 7,C 5) 1.2756 0.000064 0.0000 1.2756 8. B(C 8,C 6) 1.2756 0.000003 0.0000 1.2756 9. B(C 9,C 7) 1.2756 -0.000013 -0.0000 1.2756 10. B(C 10,C 9) 1.2756 0.000033 0.0000 1.2756 11. B(C 11,C 8) 1.2755 -0.000006 -0.0001 1.2755 12. B(C 12,C 10) 1.2756 0.000001 0.0000 1.2756 13. B(C 13,C 11) 1.2756 0.000015 0.0000 1.2757 14. B(C 14,C 12) 1.2756 -0.000009 -0.0000 1.2755 15. B(C 15,C 13) 1.2755 -0.000041 -0.0001 1.2754 16. B(C 17,C 16) 1.2756 0.000024 0.0000 1.2756 17. B(C 18,C 17) 1.2756 0.000005 -0.0001 1.2755 18. B(C 19,C 16) 1.2755 -0.000032 -0.0001 1.2755 19. B(C 20,C 18) 1.2755 0.000010 0.0000 1.2755 20. B(C 21,C 19) 1.2756 0.000028 0.0000 1.2756 21. B(C 22,C 20) 1.2756 0.000042 -0.0000 1.2756 22. B(C 22,C 0) 19.7089 -0.000005 -0.0002 19.7087 23. B(C 23,C 21) 1.2755 -0.000027 -0.0000 1.2755 24. B(C 24,C 22) 1.2755 -0.000009 0.0000 1.2755 25. B(C 25,C 23) 1.2756 0.000009 0.0000 1.2756 26. B(C 27,C 24) 1.2756 0.000068 0.0000 1.2756 27. B(C 28,C 26) 1.2756 -0.000000 0.0000 1.2756 28. B(C 29,C 27) 1.2755 -0.000016 -0.0000 1.2755 29. B(C 30,C 28) 1.2755 -0.000034 -0.0000 1.2755 30. B(C 30,C 15) 1.2756 0.000018 0.0000 1.2757 31. B(C 31,C 29) 1.2757 0.000084 0.0000 1.2757 32. B(C 32,C 22) 13.8945 -0.000009 0.0019 13.8964 33. B(C 32,C 0) 17.8028 0.000001 0.0009 17.8038 34. B(C 33,C 32) 1.2756 0.000037 0.0000 1.2756 35. B(C 34,C 33) 1.2756 0.000043 0.0000 1.2756 36. B(C 35,C 32) 1.2755 -0.000065 -0.0000 1.2755 37. B(C 36,C 34) 1.2756 0.000018 -0.0000 1.2756 38. B(C 37,C 35) 1.2756 0.000020 0.0000 1.2756 39. B(C 39,C 37) 1.2756 0.000002 -0.0000 1.2756 40. B(C 40,C 38) 1.2756 0.000024 -0.0000 1.2756 41. B(C 41,C 39) 1.2755 0.000005 0.0000 1.2755 42. B(C 42,C 41) 1.2757 0.000048 -0.0000 1.2757 43. B(C 43,C 40) 1.2755 0.000035 0.0000 1.2755 44. B(C 44,C 42) 1.2755 -0.000008 -0.0000 1.2755 45. B(C 45,C 32) 9.7901 0.000003 0.0001 9.7902 46. B(C 45,C 22) 19.3313 0.000003 -0.0001 19.3313 47. B(C 45,C 0) 10.8821 0.000012 -0.0003 10.8818 48. B(C 45,C 43) 1.2757 0.000044 -0.0000 1.2757 49. B(C 46,C 44) 1.2756 0.000078 0.0000 1.2756 50. B(C 46,C 31) 1.2755 -0.000017 -0.0000 1.2755 51. B(C 47,C 45) 1.2755 -0.000072 -0.0000 1.2754 52. B(C 47,C 14) 1.2756 0.000018 0.0000 1.2757 53. B(C 48,C 45) 19.6512 0.000005 0.0007 19.6519 54. B(C 48,C 32) 19.6375 -0.000011 0.0026 19.6401 55. B(C 48,C 22) 10.8863 -0.000008 0.0000 10.8863 56. B(C 48,C 0) 13.9069 -0.000005 0.0007 13.9077 57. B(C 48,C 26) 1.2755 -0.000037 -0.0000 1.2755 58. B(C 48,C 25) 1.2756 -0.000033 -0.0000 1.2755 59. B(C 49,C 38) 1.2755 -0.000039 -0.0000 1.2755 60. B(C 49,C 36) 1.2756 -0.000035 -0.0000 1.2756 61. A(C 1,C 0,C 3) 172.78 -0.000005 0.00 172.78 62. A(C 0,C 1,C 2) 172.74 -0.000012 0.01 172.75 63. A(C 1,C 2,C 4) 172.81 0.000034 -0.01 172.80 64. A(C 0,C 3,C 5) 172.75 -0.000026 0.01 172.76 65. A(C 2,C 4,C 6) 172.76 0.000008 -0.00 172.76 66. A(C 3,C 5,C 7) 172.77 -0.000004 -0.00 172.77 67. A(C 4,C 6,C 8) 172.80 0.000030 -0.01 172.80 68. A(C 5,C 7,C 9) 172.77 -0.000027 0.00 172.77 69. A(C 6,C 8,C 11) 172.80 0.000019 -0.00 172.79 70. A(C 7,C 9,C 10) 172.77 -0.000008 -0.00 172.76 71. A(C 9,C 10,C 12) 172.82 0.000037 -0.02 172.80 72. A(C 8,C 11,C 13) 172.80 0.000004 0.00 172.80 73. A(C 10,C 12,C 14) 172.76 -0.000038 0.01 172.77 74. A(C 11,C 13,C 15) 172.83 0.000026 -0.01 172.82 75. A(C 12,C 14,C 47) 172.77 -0.000024 0.01 172.77 76. A(C 13,C 15,C 30) 172.82 -0.000022 0.01 172.83 77. A(C 17,C 16,C 19) 172.84 0.000037 -0.01 172.82 78. A(C 16,C 17,C 18) 172.77 -0.000019 0.01 172.78 79. A(C 17,C 18,C 20) 172.80 0.000012 -0.01 172.80 80. A(C 16,C 19,C 21) 172.81 -0.000015 0.01 172.82 81. A(C 18,C 20,C 22) 172.78 0.000013 -0.01 172.77 82. A(C 19,C 21,C 23) 172.77 -0.000051 0.02 172.79 83. A(C 20,C 22,C 24) 172.80 0.000018 -0.01 172.78 84. A(C 21,C 23,C 25) 172.87 0.000024 -0.01 172.87 85. A(C 22,C 24,C 27) 172.76 -0.000005 0.00 172.76 86. A(C 23,C 25,C 48) 172.82 0.000000 -0.00 172.81 87. A(C 28,C 26,C 48) 172.80 -0.000032 0.01 172.81 88. A(C 24,C 27,C 29) 172.77 0.000009 -0.00 172.76 89. A(C 26,C 28,C 30) 172.86 -0.000018 0.01 172.86 90. A(C 27,C 29,C 31) 172.72 -0.000033 0.01 172.74 91. A(C 15,C 30,C 28) 172.77 -0.000073 0.02 172.79 92. A(C 29,C 31,C 46) 172.77 0.000003 0.00 172.77 93. A(C 33,C 32,C 35) 172.90 0.000043 -0.02 172.88 94. A(C 32,C 33,C 34) 172.80 -0.000051 0.01 172.81 95. A(C 33,C 34,C 36) 172.86 -0.000044 0.01 172.88 96. A(C 32,C 35,C 37) 172.88 0.000071 -0.03 172.85 97. A(C 34,C 36,C 49) 172.75 -0.000068 0.02 172.77 98. A(C 35,C 37,C 39) 172.82 -0.000010 -0.00 172.82 99. A(C 40,C 38,C 49) 172.74 -0.000063 0.02 172.77 100. A(C 37,C 39,C 41) 172.77 -0.000033 0.01 172.78 101. A(C 38,C 40,C 43) 172.80 -0.000063 0.03 172.83 102. A(C 39,C 41,C 42) 172.82 0.000034 -0.01 172.81 103. A(C 41,C 42,C 44) 172.74 -0.000014 0.01 172.75 104. A(C 40,C 43,C 45) 172.78 -0.000030 0.02 172.80 105. A(C 42,C 44,C 46) 172.76 -0.000015 0.01 172.78 106. A(C 43,C 45,C 47) 172.78 0.000014 0.01 172.79 107. A(C 31,C 46,C 44) 172.73 -0.000012 0.01 172.74 108. A(C 14,C 47,C 45) 172.87 0.000098 -0.03 172.84 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 172.93 0.000091 -0.04 172.89 111. L(C 36,C 49,C 38,C 34, 2) 180.00 -0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 173.01 0.000190 -0.08 172.93 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 0.00 0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 0.00 0.00 115. D(C 5,C 3,C 0,C 1) 0.00 0.000000 0.00 0.00 116. D(C 6,C 4,C 2,C 1) 0.00 0.000000 0.00 0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) 0.00 0.000000 0.00 0.00 119. D(C 9,C 7,C 5,C 3) 0.00 0.000000 0.00 0.00 120. D(C 11,C 8,C 6,C 4) 0.00 0.000000 0.00 0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) 0.00 0.000000 0.00 0.00 123. D(C 13,C 11,C 8,C 6) 0.00 0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 0.00 0.00 125. D(C 15,C 13,C 11,C 8) 0.00 0.000000 0.00 0.00 126. D(C 47,C 14,C 12,C 10) 0.00 -0.000000 0.00 0.00 127. D(C 30,C 15,C 13,C 11) 0.00 0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 -0.000000 0.00 0.00 129. D(C 20,C 18,C 17,C 16) 0.00 -0.000000 0.00 0.00 130. D(C 21,C 19,C 16,C 17) 0.00 0.000000 0.00 0.00 131. D(C 22,C 20,C 18,C 17) -0.00 -0.000000 0.00 0.00 132. D(C 23,C 21,C 19,C 16) 0.00 0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) -0.00 -0.000000 0.00 0.00 134. D(C 25,C 23,C 21,C 19) 0.00 0.000000 0.00 0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 0.00 0.00 136. D(C 48,C 25,C 23,C 21) 0.00 0.000000 -0.00 0.00 137. D(C 28,C 26,C 25,C 23) -0.00 -0.000000 -0.00 -0.00 138. D(C 29,C 27,C 24,C 22) -0.00 -0.000000 0.00 0.00 139. D(C 30,C 28,C 26,C 48) -0.00 -0.000000 0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 0.00 0.00 141. D(C 15,C 30,C 28,C 26) 0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) 0.00 -0.000000 0.00 0.00 143. D(C 46,C 31,C 29,C 27) -0.00 -0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) 0.00 0.000000 -0.00 0.00 145. D(C 36,C 34,C 33,C 32) 0.00 0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 0.000000 0.00 0.00 147. D(C 49,C 36,C 34,C 33) 0.00 0.000000 -0.00 0.00 148. D(C 39,C 37,C 35,C 32) 0.00 0.000000 -0.00 0.00 149. D(C 40,C 38,C 36,C 34) -0.00 -0.000000 0.00 -0.00 150. D(C 41,C 39,C 37,C 35) 0.00 0.000000 -0.00 0.00 151. D(C 43,C 40,C 38,C 49) -0.00 -0.000000 0.00 0.00 152. D(C 42,C 41,C 39,C 37) 0.00 0.000000 -0.00 0.00 153. D(C 44,C 42,C 41,C 39) 0.00 0.000000 0.00 0.00 154. D(C 45,C 43,C 40,C 38) -0.00 -0.000000 0.00 0.00 155. D(C 46,C 44,C 42,C 41) 0.00 0.000000 -0.00 0.00 156. D(C 47,C 45,C 43,C 40) -0.00 -0.000000 0.00 0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 0.00 0.00 159. D(C 14,C 47,C 45,C 43) 0.00 -0.000000 0.00 0.00 160. D(C 45,C 47,C 14,C 12) 0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.315 %) Internal coordinates : 0.000 s ( 0.631 %) B/P matrices and projection : 0.005 s (49.706 %) Hessian update/contruction : 0.001 s ( 5.791 %) Making the step : 0.002 s (22.882 %) Converting the step to Cartesian: 0.000 s ( 3.101 %) Storing new data : 0.000 s ( 0.389 %) Checking convergence : 0.000 s ( 1.062 %) Final printing : 0.002 s (16.124 %) Total time : 0.010 s Time for energy+gradient : 116.665 s Time for complete geometry iter : 130.183 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 27 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.636671 10.153652 -0.000000 C -1.902030 9.992592 -0.000001 C -3.136925 9.673064 -0.000001 C 0.639000 10.154513 -0.000000 C -4.322084 9.201320 -0.000001 C 1.904510 9.994647 0.000000 C -5.438333 8.584033 -0.000001 C 3.139866 9.676746 0.000000 C -6.468376 7.831613 -0.000001 C 4.325395 9.205950 0.000001 C 5.442182 8.589551 0.000001 C -7.395836 6.956017 -0.000001 C 6.472909 7.838088 0.000001 C -8.206430 5.971000 -0.000001 C 7.400818 6.962909 0.000001 C -8.887502 4.892635 -0.000001 C -8.209432 -5.977025 0.000001 C -7.399204 -6.962279 0.000001 C -6.471614 -7.837818 0.000001 C -8.890173 -4.898388 0.000001 C -5.441541 -8.590109 0.000001 C -9.430724 -3.742973 0.000001 C -4.324931 -9.206853 0.000000 C -9.821868 -2.528905 0.000001 C -3.139757 -9.678423 0.000000 C -10.059257 -1.275635 0.000001 C -10.058651 1.270502 0.000000 C -1.904541 -9.996948 -0.000000 C -9.820590 2.523697 -0.000000 C -0.639149 -10.157345 -0.000000 C -9.428714 3.737476 -0.000001 C 0.636568 -10.156510 -0.000001 C 8.884097 -4.890571 -0.000001 C 9.426039 -3.735819 -0.000000 C 9.819187 -2.522290 -0.000000 C 8.203201 -5.969110 -0.000001 C 10.058769 -1.269437 0.000000 C 7.393349 -6.954647 -0.000001 C 10.061655 1.276762 0.000001 C 6.466653 -7.831174 -0.000001 C 9.824806 2.530207 0.000001 C 5.437188 -8.584264 -0.000001 C 4.321446 -9.202654 -0.000001 C 9.433334 3.744202 0.000001 C 3.136715 -9.675292 -0.000001 C 8.892663 4.899623 0.000001 C 1.901841 -9.995238 -0.000001 C 8.211319 5.977824 0.000001 C -10.138002 -0.002523 0.000001 C 10.138824 0.003606 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.203134 19.187622 -0.000001 1 C 6.0000 0 12.011 -3.594316 18.883262 -0.000001 2 C 6.0000 0 12.011 -5.927928 18.279442 -0.000002 3 C 6.0000 0 12.011 1.207535 19.189248 -0.000000 4 C 6.0000 0 12.011 -8.167555 17.387974 -0.000002 5 C 6.0000 0 12.011 3.599003 18.887145 0.000000 6 C 6.0000 0 12.011 -10.276961 16.221472 -0.000002 7 C 6.0000 0 12.011 5.933486 18.286401 0.000001 8 C 6.0000 0 12.011 -12.223459 14.799603 -0.000002 9 C 6.0000 0 12.011 8.173812 17.396725 0.000001 10 C 6.0000 0 12.011 10.284234 16.231898 0.000002 11 C 6.0000 0 12.011 -13.976104 13.144968 -0.000002 12 C 6.0000 0 12.011 12.232025 14.811840 0.000002 13 C 6.0000 0 12.011 -15.507905 11.283555 -0.000002 14 C 6.0000 0 12.011 13.985518 13.157992 0.000002 15 C 6.0000 0 12.011 -16.794944 9.245740 -0.000002 16 C 6.0000 0 12.011 -15.513578 -11.294940 0.000002 17 C 6.0000 0 12.011 -13.982470 -13.156801 0.000002 18 C 6.0000 0 12.011 -12.229579 -14.811329 0.000002 19 C 6.0000 0 12.011 -16.799993 -9.256612 0.000002 20 C 6.0000 0 12.011 -10.283022 -16.232953 0.000001 21 C 6.0000 0 12.011 -17.821485 -7.073194 0.000002 22 C 6.0000 0 12.011 -8.172934 -17.398431 0.000001 23 C 6.0000 0 12.011 -18.560640 -4.778938 0.000002 24 C 6.0000 0 12.011 -5.933281 -18.289568 0.000000 25 C 6.0000 0 12.011 -19.009241 -2.410600 0.000002 26 C 6.0000 0 12.011 -19.008096 2.400902 0.000000 27 C 6.0000 0 12.011 -3.599061 -18.891495 -0.000000 28 C 6.0000 0 12.011 -18.558225 4.769097 -0.000001 29 C 6.0000 0 12.011 -1.207816 -19.194600 -0.000001 30 C 6.0000 0 12.011 -17.817688 7.062806 -0.000001 31 C 6.0000 0 12.011 1.202939 -19.193023 -0.000001 32 C 6.0000 0 12.011 16.788510 -9.241840 -0.000001 33 C 6.0000 0 12.011 17.812632 -7.059675 -0.000001 34 C 6.0000 0 12.011 18.555575 -4.766437 -0.000000 35 C 6.0000 0 12.011 15.501804 -11.279982 -0.000001 36 C 6.0000 0 12.011 19.008319 -2.398889 0.000000 37 C 6.0000 0 12.011 13.971406 -13.142379 -0.000002 38 C 6.0000 0 12.011 19.013772 2.412731 0.000001 39 C 6.0000 0 12.011 12.220203 -14.798775 -0.000002 40 C 6.0000 0 12.011 18.566192 4.781398 0.000001 41 C 6.0000 0 12.011 10.274796 -16.221909 -0.000002 42 C 6.0000 0 12.011 8.166350 -17.390496 -0.000002 43 C 6.0000 0 12.011 17.826418 7.075516 0.000002 44 C 6.0000 0 12.011 5.927533 -18.283652 -0.000002 45 C 6.0000 0 12.011 16.804697 9.258946 0.000002 46 C 6.0000 0 12.011 3.593958 -18.888263 -0.000001 47 C 6.0000 0 12.011 15.517144 11.296451 0.000002 48 C 6.0000 0 12.011 -19.158047 -0.004767 0.000001 49 C 6.0000 0 12.011 19.159601 0.006815 0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275568161993 0.00000000 0.00000000 C 2 1 0 1.275563241286 172.74682390 0.00000000 C 1 2 3 1.275671590764 172.78477240 0.00000000 C 3 2 1 1.275596062451 172.80234612 0.00000000 C 4 1 2 1.275567673622 172.76158442 0.00000000 C 5 3 2 1.275560849822 172.76209356 0.00000000 C 6 4 1 1.275603344197 172.76867053 0.00000000 C 7 5 3 1.275587759428 172.79539614 0.00000000 C 8 6 4 1.275589531870 172.77214425 0.00000000 C 10 8 6 1.275602614118 172.76289247 0.00000000 C 9 7 5 1.275479969507 172.79486552 0.00000000 C 11 10 8 1.275575670312 172.80174360 0.00000000 C 12 9 7 1.275665289348 172.80411723 0.00000000 C 13 11 10 1.275520668155 172.76941156 0.00000000 C 14 12 9 1.275433273730 172.82383251 0.00000000 C 16 14 12 10.890788913675 144.15480032 0.00000000 C 17 16 14 1.275615072598 144.13730379 0.00000000 C 18 17 16 1.275535944009 172.77877910 0.00000000 C 17 16 14 1.275487018431 28.68695799 179.99996983 C 19 18 17 1.275536418779 172.79519085 0.00000000 C 20 17 16 1.275608839398 172.81557068 0.00000000 C 21 19 18 1.275614405768 172.77179092 0.00000000 C 22 20 17 1.275521405879 172.78557800 0.00000000 C 23 21 19 1.275544247915 172.78367273 0.00000000 C 24 22 20 1.275554982893 172.86797347 0.00000000 C 26 24 22 2.546137099106 169.26069468 0.00000000 C 25 23 21 1.275624280817 172.76272769 0.00000000 C 27 26 24 1.275606151443 169.25766397 0.00000000 C 28 25 23 1.275517697466 172.76420440 0.00000000 C 29 27 26 1.275470291379 172.86300682 0.00000000 C 30 28 25 1.275716667307 172.73843216 0.00000000 C 32 30 28 9.785287319996 147.47979400 0.00000000 C 33 32 30 1.275599291160 147.69906591 0.00000000 C 34 33 32 1.275624707988 172.80945615 0.00000000 C 33 32 30 1.275485637327 25.17755260 180.00000000 C 35 34 33 1.275554516192 172.87510756 0.00000000 C 36 33 32 1.275595813646 172.85357262 0.00000000 C 37 35 34 2.546201496973 169.23898967 0.00000000 C 38 36 33 1.275564935009 172.81750805 0.00000000 C 39 37 35 1.275625423772 169.23471954 0.00000000 C 40 38 36 1.275516595474 172.78045501 0.00000000 C 42 40 38 1.275650934806 172.81022773 0.00000000 C 41 39 37 1.275552368579 172.82764166 0.00000000 C 43 42 40 1.275529142387 172.75206359 0.00000000 C 44 41 39 1.275666379520 172.79579136 0.00000000 C 32 30 28 1.275509337558 172.77373895 0.00000000 C 46 44 41 1.275439616363 172.78705521 0.00000000 C 27 26 24 1.275495842923 3.55311817 179.99999915 C 39 37 35 1.275492794214 3.53353079 179.99999852 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.410474491317 0.00000000 0.00000000 C 2 1 0 2.410465192528 172.74682390 0.00000000 C 1 2 3 2.410669943368 172.78477240 0.00000000 C 3 2 1 2.410527215540 172.80234612 0.00000000 C 4 1 2 2.410473568429 172.76158442 0.00000000 C 5 3 2 2.410460673316 172.76209356 0.00000000 C 6 4 1 2.410540976046 172.76867053 0.00000000 C 7 5 3 2.410511525101 172.79539614 0.00000000 C 8 6 4 2.410514874531 172.77214425 0.00000000 C 10 8 6 2.410539596397 172.76289247 0.00000000 C 9 7 5 2.410307831670 172.79486552 0.00000000 C 11 10 8 2.410488679983 172.80174360 0.00000000 C 12 9 7 2.410658035418 172.80411723 0.00000000 C 13 11 10 2.410384740970 172.76941156 0.00000000 C 14 12 9 2.410219589440 172.82383251 0.00000000 C 16 14 12 20.580608429192 144.15480032 0.00000000 C 17 16 14 2.410563139513 144.13730379 0.00000000 C 18 17 16 2.410413608149 172.77877910 0.00000000 C 17 16 14 2.410321152206 28.68695799 179.99996983 C 19 18 17 2.410414505335 172.79519085 0.00000000 C 20 17 16 2.410551360472 172.81557068 0.00000000 C 21 19 18 2.410561879385 172.77179092 0.00000000 C 22 20 17 2.410386135065 172.78557800 0.00000000 C 23 21 19 2.410429300257 172.78367273 0.00000000 C 24 22 20 2.410449586426 172.86797347 0.00000000 C 26 24 22 4.811501816727 169.26069468 0.00000000 C 25 23 21 2.410580540525 172.76272769 0.00000000 C 27 26 24 2.410546280973 169.25766397 0.00000000 C 28 25 23 2.410379127181 172.76420440 0.00000000 C 29 27 26 2.410289542659 172.86300682 0.00000000 C 30 28 25 2.410755125689 172.73843216 0.00000000 C 32 30 28 18.491513176525 147.47979400 0.00000000 C 33 32 30 2.410533316917 147.69906591 0.00000000 C 34 33 32 2.410581347760 172.80945615 0.00000000 C 33 32 30 2.410318542298 25.17755260 180.00000000 C 35 34 33 2.410448704489 172.87510756 0.00000000 C 36 33 32 2.410526745367 172.85357262 0.00000000 C 37 35 34 4.811623511059 169.23898967 0.00000000 C 38 36 33 2.410468393200 172.81750805 0.00000000 C 39 37 35 2.410582700397 169.23471954 0.00000000 C 40 38 36 2.410377044717 172.78045501 0.00000000 C 42 40 38 2.410630909264 172.81022773 0.00000000 C 41 39 37 2.410444646090 172.82764166 0.00000000 C 43 42 40 2.410400754946 172.75206359 0.00000000 C 44 41 39 2.410660095545 172.79579136 0.00000000 C 32 30 28 2.410363329244 172.77373895 0.00000000 C 46 44 41 2.410231575280 172.78705521 0.00000000 C 27 26 24 2.410337828080 3.55311817 179.99999915 C 39 37 35 2.410332066854 3.53353079 179.99999852 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27336 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66550 la=0 lb=0: 7800 shell pairs la=1 lb=0: 10818 shell pairs la=1 lb=1: 3868 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.56 MB left = 7457.44 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.056265560325 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.358e-11 Time for diagonalization ... 0.183 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.579e-06 Time for construction of square roots ... 0.158 sec Total time needed ... 0.355 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303098 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.9 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -1903.5389132557170342 0.00e+00 1.14e-04 4.57e-04 3.50e-05 1.9 *** Restarting incremental Fock matrix formation *** 2 -1903.5389193481801158 -6.09e-06 3.40e-05 7.99e-05 3.50e-05 1.1 3 -1903.5389194629965459 -1.15e-07 2.39e-05 5.04e-05 1.16e-05 1.1 4 -1903.5389193976620845 6.53e-08 1.25e-05 3.01e-05 3.13e-05 1.1 5 -1903.5389194749618582 -7.73e-08 4.11e-06 2.07e-05 2.79e-06 1.2 6 -1903.5389194702397617 4.72e-09 3.23e-06 1.55e-05 5.18e-06 1.2 7 -1903.5389194762415173 -6.00e-09 1.97e-06 6.72e-06 1.25e-06 1.3 8 -1903.5389194751237483 1.12e-09 1.37e-06 5.59e-06 2.63e-06 1.3 9 -1903.5389194765125467 -1.39e-09 5.80e-07 2.53e-06 3.72e-07 1.3 10 -1903.5389194764079548 1.05e-10 4.15e-07 1.41e-06 9.21e-07 1.4 11 -1903.5389194765407410 -1.33e-10 2.61e-07 1.09e-06 1.99e-07 1.4 12 -1903.5389194765152752 2.55e-11 1.79e-07 8.23e-07 4.10e-07 1.5 13 -1903.5389194765471075 -3.18e-11 1.02e-07 3.63e-07 4.53e-08 1.5 14 -1903.5389194765380125 9.09e-12 6.22e-08 2.15e-07 1.11e-07 1.6 15 -1903.5389194765434695 -5.46e-12 5.10e-08 9.16e-08 2.12e-08 1.6 16 -1903.5389194765398315 3.64e-12 2.64e-08 6.62e-08 2.63e-08 1.8 17 -1903.5389194765507455 -1.09e-11 2.67e-08 5.15e-08 9.23e-09 1.7 18 -1903.5389194765434695 7.28e-12 1.96e-08 2.93e-08 6.94e-09 1.8 19 -1903.5389194765443790 -9.09e-13 1.79e-08 4.25e-08 4.28e-09 1.8 20 -1903.5389194765416505 2.73e-12 1.35e-08 2.72e-08 2.38e-09 1.9 21 -1903.5389194765334651 8.19e-12 6.73e-09 1.26e-08 2.48e-09 1.9 *** Restarting incremental Fock matrix formation *** 22 -1903.5389194765434695 -1.00e-11 1.99e-09 5.49e-09 1.85e-09 9.9 23 -1903.5389194765352840 8.19e-12 1.82e-09 2.81e-09 1.61e-09 2.0 24 -1903.5389194765334651 1.82e-12 4.79e-10 8.43e-10 1.11e-09 2.1 25 -1903.5389194765498360 -1.64e-11 0.00e+00 0.00e+00 1.00e-09 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 26 -1903.5389194765498360 0.00e+00 0.00e+00 0.00e+00 1.00e-09 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 26 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53891947654984 Eh -51797.92735 eV Components: Nuclear Repulsion : 3013.05626556032485 Eh 81989.42925 eV Electronic Energy : -4916.59518503687468 Eh -133787.35660 eV One Electron Energy: -8543.03324928303300 Eh -232467.75315 eV Two Electron Energy: 3626.43806424615877 Eh 98680.39654 eV Virial components: Potential Energy : -3799.21568694211646 Eh -103381.91468 eV Kinetic Energy : 1895.67676746556663 Eh 51583.98732 eV Virial Ratio : 2.00414741170326 DFT components: N(Alpha) : 149.999999574005 electrons N(Beta) : 149.999999574005 electrons N(Total) : 299.999999148009 electrons E(X) : -259.523683129223 Eh E(C) : -9.788073610089 Eh E(XC) : -269.311756739312 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 9.4166e-04 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9975e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 59 sec Finished LeanSCF after 59.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 62.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) Property integrals calculated in 0.3 sec Maximum memory used throughout the entire PROPINT-calculation: 57.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019112095 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604607 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555426964027 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001534 0.000024060 -0.000000000 2 C : -0.000004549 0.000023678 -0.000000000 3 C : -0.000007481 0.000022892 -0.000000000 4 C : 0.000001508 0.000024071 -0.000000000 5 C : -0.000010297 0.000021764 -0.000000000 6 C : 0.000004526 0.000023687 0.000000000 7 C : -0.000012934 0.000020272 -0.000000000 8 C : 0.000007466 0.000022923 0.000000000 9 C : -0.000015358 0.000018470 -0.000000000 10 C : 0.000010286 0.000021793 0.000000000 11 C : 0.000012934 0.000020305 0.000000000 12 C : -0.000017528 0.000016381 -0.000000000 13 C : 0.000015377 0.000018513 0.000000000 14 C : -0.000019419 0.000014041 -0.000000000 15 C : 0.000017561 0.000016422 0.000000000 16 C : -0.000021007 0.000011492 -0.000000000 17 C : -0.000019446 -0.000014051 0.000000000 18 C : -0.000017557 -0.000016406 0.000000000 19 C : -0.000015376 -0.000018495 0.000000000 20 C : -0.000021033 -0.000011493 0.000000000 21 C : -0.000012948 -0.000020303 0.000000000 22 C : -0.000022286 -0.000008766 0.000000000 23 C : -0.000010299 -0.000021787 0.000000000 24 C : -0.000023153 -0.000005902 0.000000000 25 C : -0.000007483 -0.000022936 -0.000000000 26 C : -0.000023694 -0.000002967 0.000000000 27 C : -0.000023694 0.000002979 -0.000000000 28 C : -0.000004540 -0.000023714 -0.000000000 29 C : -0.000023149 0.000005914 -0.000000000 30 C : -0.000001517 -0.000024116 -0.000000000 31 C : -0.000022271 0.000008773 -0.000000000 32 C : 0.000001537 -0.000024107 -0.000000000 33 C : 0.000020924 -0.000011453 -0.000000000 34 C : 0.000022203 -0.000008764 -0.000000000 35 C : 0.000023113 -0.000005930 -0.000000000 36 C : 0.000019359 -0.000013987 -0.000000000 37 C : 0.000023704 -0.000003008 -0.000000000 38 C : 0.000017505 -0.000016332 -0.000000000 39 C : 0.000023757 0.000002960 0.000000000 40 C : 0.000015367 -0.000018443 -0.000000000 41 C : 0.000023219 0.000005913 0.000000000 42 C : 0.000012955 -0.000020261 -0.000000000 43 C : 0.000010325 -0.000021780 -0.000000000 44 C : 0.000022325 0.000008784 0.000000000 45 C : 0.000007508 -0.000022931 -0.000000000 46 C : 0.000021060 0.000011519 0.000000000 47 C : 0.000004566 -0.000023722 -0.000000000 48 C : 0.000019450 0.000014067 0.000000000 49 C : -0.000023847 0.000000006 0.000000000 50 C : 0.000023867 -0.000000028 0.000000000 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001697878 RMS gradient ... 0.0000138631 MAX gradient ... 0.0000241156 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000162009 -0.000016652 0.000000000 2 C : 0.000092241 0.000037373 -0.000000000 3 C : -0.000066215 -0.000041459 0.000000000 4 C : 0.000158400 0.000008551 -0.000000001 5 C : -0.000000571 0.000019764 -0.000000000 6 C : -0.000141034 0.000018101 0.000000000 7 C : 0.000021941 0.000000440 -0.000000000 8 C : 0.000123925 -0.000024458 0.000000000 9 C : -0.000067709 -0.000060128 -0.000000000 10 C : -0.000047807 0.000037505 0.000000000 11 C : 0.000011048 -0.000043926 0.000000000 12 C : 0.000067280 0.000085380 0.000000000 13 C : 0.000049708 -0.000018206 0.000000001 14 C : -0.000067517 -0.000128666 0.000000000 15 C : -0.000026252 0.000075344 0.000000000 16 C : 0.000073983 0.000117645 -0.000000000 17 C : -0.000055137 0.000130723 0.000000001 18 C : 0.000050601 -0.000090551 -0.000000000 19 C : -0.000054900 0.000061658 0.000000001 20 C : 0.000065460 -0.000116355 0.000000000 21 C : 0.000007585 -0.000009750 -0.000000000 22 C : -0.000059108 0.000069065 0.000000000 23 C : 0.000018962 0.000006172 0.000000000 24 C : 0.000050392 -0.000041090 0.000000000 25 C : -0.000089256 0.000013189 0.000000000 26 C : -0.000043556 0.000048447 0.000000002 27 C : -0.000045167 -0.000047760 -0.000000005 28 C : 0.000108406 -0.000007328 0.000000000 29 C : 0.000045427 0.000046837 -0.000000002 30 C : -0.000149482 -0.000019031 -0.000000000 31 C : -0.000058605 -0.000072938 -0.000000000 32 C : 0.000151564 0.000020294 -0.000000000 33 C : -0.000103552 -0.000128399 -0.000000000 34 C : 0.000019905 -0.000044778 0.000000001 35 C : -0.000007167 0.000070588 0.000000002 36 C : 0.000062974 0.000136594 0.000000000 37 C : 0.000090057 0.000046090 0.000000003 38 C : -0.000037556 -0.000061669 -0.000000001 39 C : 0.000081986 -0.000061321 -0.000000000 40 C : 0.000051189 0.000015553 -0.000000001 41 C : 0.000006238 -0.000041516 -0.000000002 42 C : 0.000011956 0.000044301 -0.000000001 43 C : -0.000044871 -0.000044127 -0.000000001 44 C : 0.000000313 0.000012019 -0.000000002 45 C : 0.000117935 0.000036979 -0.000000001 46 C : -0.000053532 0.000151759 -0.000000001 47 C : -0.000134378 -0.000037503 -0.000000001 48 C : 0.000038366 -0.000156289 -0.000000000 49 C : 0.000071969 -0.000001748 0.000000005 50 C : -0.000134427 0.000005279 0.000000002 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000011 -0.0000000006 -0.0000100350 Norm of the Cartesian gradient ... 0.0007349361 RMS gradient ... 0.0000600073 MAX gradient ... 0.0001620092 ------- TIMINGS ------- Total SCF gradient time .... 1.243 sec Densities .... 0.031 sec ( 2.5%) One electron gradient .... 0.066 sec ( 5.3%) RI-J Coulomb gradient .... 0.351 sec ( 28.3%) XC gradient .... 0.667 sec ( 53.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555426964 Eh Current gradient norm .... 0.000734936 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999964804 Lowest eigenvalues of augmented Hessian: -0.000000525 0.000136039 0.001288065 0.007216716 0.010191737 Length of the computed step .... 0.008390261 The final length of the internal step .... 0.008390261 Converting the step to Cartesian space: Initial RMS(Int)= 0.0006633084 Transforming coordinates: Iter 0: RMS(Cart)= 0.0011719510 RMS(Int)= 0.0006633163 done Storing new coordinates .... done The predicted energy change is .... -0.000000262 Previously predicted energy change .... -0.000000349 Actually observed energy change .... -0.000000500 Ratio of predicted to observed change .... 1.431157729 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000004998 0.0000050000 YES RMS gradient 0.0000355950 0.0001000000 YES MAX gradient 0.0001222198 0.0003000000 YES RMS step 0.0006633084 0.0020000000 YES MAX step 0.0061594991 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0033 Max(Angles) 0.08 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2756 -0.000027 0.0000 1.2756 2. B(C 2,C 1) 1.2756 0.000071 -0.0000 1.2755 3. B(C 3,C 0) 1.2757 0.000122 -0.0000 1.2756 4. B(C 4,C 2) 1.2756 -0.000004 0.0000 1.2756 5. B(C 5,C 3) 1.2756 -0.000036 0.0000 1.2756 6. B(C 6,C 4) 1.2756 0.000003 -0.0000 1.2755 7. B(C 7,C 5) 1.2756 0.000107 -0.0000 1.2756 8. B(C 8,C 6) 1.2756 0.000023 0.0000 1.2756 9. B(C 9,C 7) 1.2756 -0.000019 0.0000 1.2756 10. B(C 10,C 9) 1.2756 0.000041 -0.0000 1.2756 11. B(C 11,C 8) 1.2755 -0.000069 -0.0000 1.2755 12. B(C 12,C 10) 1.2756 0.000008 -0.0000 1.2756 13. B(C 13,C 11) 1.2757 0.000040 -0.0000 1.2757 14. B(C 14,C 12) 1.2755 -0.000043 -0.0000 1.2755 15. B(C 15,C 13) 1.2754 -0.000104 0.0000 1.2754 16. B(C 17,C 16) 1.2756 0.000047 -0.0000 1.2756 17. B(C 18,C 17) 1.2755 -0.000054 -0.0000 1.2755 18. B(C 19,C 16) 1.2755 -0.000091 0.0000 1.2755 19. B(C 20,C 18) 1.2755 0.000028 0.0000 1.2755 20. B(C 21,C 19) 1.2756 0.000041 -0.0000 1.2756 21. B(C 22,C 20) 1.2756 0.000016 -0.0000 1.2756 22. B(C 22,C 0) 19.7087 -0.000006 -0.0011 19.7076 23. B(C 23,C 21) 1.2755 -0.000044 0.0000 1.2755 24. B(C 24,C 22) 1.2755 -0.000008 0.0000 1.2756 25. B(C 25,C 23) 1.2756 0.000008 -0.0000 1.2756 26. B(C 27,C 24) 1.2756 0.000081 -0.0000 1.2756 27. B(C 28,C 26) 1.2756 0.000001 -0.0000 1.2756 28. B(C 29,C 27) 1.2755 -0.000027 0.0000 1.2755 29. B(C 30,C 28) 1.2755 -0.000056 0.0000 1.2755 30. B(C 30,C 15) 1.2757 0.000033 -0.0000 1.2756 31. B(C 31,C 29) 1.2757 0.000121 -0.0000 1.2757 32. B(C 32,C 22) 13.8964 -0.000004 0.0019 13.8983 33. B(C 32,C 0) 17.8038 0.000002 0.0006 17.8044 34. B(C 33,C 32) 1.2756 0.000035 -0.0000 1.2756 35. B(C 34,C 33) 1.2756 0.000069 -0.0000 1.2756 36. B(C 35,C 32) 1.2755 -0.000115 0.0000 1.2755 37. B(C 36,C 34) 1.2756 0.000001 -0.0000 1.2755 38. B(C 37,C 35) 1.2756 0.000032 -0.0000 1.2756 39. B(C 39,C 37) 1.2756 -0.000040 -0.0000 1.2756 40. B(C 40,C 38) 1.2756 0.000010 -0.0000 1.2756 41. B(C 41,C 39) 1.2755 0.000010 0.0000 1.2755 42. B(C 42,C 41) 1.2757 0.000044 -0.0000 1.2756 43. B(C 43,C 40) 1.2756 0.000053 -0.0000 1.2755 44. B(C 44,C 42) 1.2755 -0.000016 0.0000 1.2755 45. B(C 45,C 32) 9.7902 0.000006 -0.0000 9.7902 46. B(C 45,C 22) 19.3313 0.000005 -0.0004 19.3308 47. B(C 45,C 0) 10.8818 0.000008 -0.0004 10.8813 48. B(C 45,C 43) 1.2757 0.000042 -0.0000 1.2756 49. B(C 46,C 44) 1.2756 0.000108 -0.0000 1.2756 50. B(C 46,C 31) 1.2755 -0.000031 0.0000 1.2755 51. B(C 47,C 45) 1.2754 -0.000116 0.0000 1.2755 52. B(C 47,C 14) 1.2757 0.000032 -0.0000 1.2756 53. B(C 48,C 45) 19.6519 0.000003 0.0012 19.6531 54. B(C 48,C 32) 19.6401 -0.000009 0.0033 19.6434 55. B(C 48,C 22) 10.8863 -0.000011 -0.0001 10.8862 56. B(C 48,C 0) 13.9077 -0.000005 0.0007 13.9083 57. B(C 48,C 26) 1.2755 -0.000052 0.0000 1.2755 58. B(C 48,C 25) 1.2755 -0.000045 0.0000 1.2756 59. B(C 49,C 38) 1.2755 -0.000058 0.0000 1.2755 60. B(C 49,C 36) 1.2756 -0.000053 0.0000 1.2756 61. A(C 1,C 0,C 3) 172.78 -0.000004 0.00 172.79 62. A(C 0,C 1,C 2) 172.75 -0.000010 0.01 172.76 63. A(C 1,C 2,C 4) 172.80 0.000023 -0.01 172.79 64. A(C 0,C 3,C 5) 172.76 -0.000020 0.01 172.77 65. A(C 2,C 4,C 6) 172.76 0.000001 0.00 172.76 66. A(C 3,C 5,C 7) 172.77 -0.000004 -0.00 172.76 67. A(C 4,C 6,C 8) 172.80 0.000023 -0.01 172.79 68. A(C 5,C 7,C 9) 172.77 -0.000020 0.00 172.78 69. A(C 6,C 8,C 11) 172.79 0.000013 -0.00 172.79 70. A(C 7,C 9,C 10) 172.76 -0.000013 -0.00 172.76 71. A(C 9,C 10,C 12) 172.80 0.000023 -0.02 172.78 72. A(C 8,C 11,C 13) 172.80 0.000003 0.00 172.81 73. A(C 10,C 12,C 14) 172.77 -0.000023 0.01 172.78 74. A(C 11,C 13,C 15) 172.82 0.000020 -0.01 172.82 75. A(C 12,C 14,C 47) 172.77 -0.000021 0.01 172.78 76. A(C 13,C 15,C 30) 172.83 -0.000004 0.01 172.84 77. A(C 17,C 16,C 19) 172.82 0.000032 -0.01 172.81 78. A(C 16,C 17,C 18) 172.78 -0.000009 0.01 172.79 79. A(C 17,C 18,C 20) 172.80 0.000012 -0.01 172.79 80. A(C 16,C 19,C 21) 172.82 0.000003 0.01 172.82 81. A(C 18,C 20,C 22) 172.77 0.000006 -0.00 172.77 82. A(C 19,C 21,C 23) 172.79 -0.000023 0.01 172.80 83. A(C 20,C 22,C 24) 172.78 0.000004 -0.01 172.77 84. A(C 21,C 23,C 25) 172.87 0.000024 -0.01 172.86 85. A(C 22,C 24,C 27) 172.76 -0.000009 0.00 172.77 86. A(C 23,C 25,C 48) 172.81 -0.000018 0.00 172.82 87. A(C 28,C 26,C 48) 172.81 -0.000033 0.01 172.82 88. A(C 24,C 27,C 29) 172.76 0.000003 -0.00 172.76 89. A(C 26,C 28,C 30) 172.86 -0.000000 0.00 172.86 90. A(C 27,C 29,C 31) 172.74 -0.000024 0.02 172.75 91. A(C 15,C 30,C 28) 172.79 -0.000038 0.02 172.81 92. A(C 29,C 31,C 46) 172.77 0.000002 0.01 172.78 93. A(C 33,C 32,C 35) 172.88 0.000030 -0.02 172.86 94. A(C 32,C 33,C 34) 172.81 -0.000022 0.01 172.82 95. A(C 33,C 34,C 36) 172.88 -0.000006 0.00 172.88 96. A(C 32,C 35,C 37) 172.85 0.000039 -0.03 172.82 97. A(C 34,C 36,C 49) 172.77 -0.000058 0.03 172.80 98. A(C 35,C 37,C 39) 172.82 -0.000008 -0.00 172.82 99. A(C 40,C 38,C 49) 172.77 -0.000052 0.03 172.80 100. A(C 37,C 39,C 41) 172.78 -0.000019 0.01 172.79 101. A(C 38,C 40,C 43) 172.83 -0.000018 0.02 172.85 102. A(C 39,C 41,C 42) 172.81 0.000025 -0.01 172.80 103. A(C 41,C 42,C 44) 172.75 -0.000014 0.01 172.76 104. A(C 40,C 43,C 45) 172.80 -0.000003 0.02 172.81 105. A(C 42,C 44,C 46) 172.78 -0.000007 0.01 172.79 106. A(C 43,C 45,C 47) 172.79 0.000009 0.01 172.80 107. A(C 31,C 46,C 44) 172.74 -0.000010 0.01 172.75 108. A(C 14,C 47,C 45) 172.84 0.000061 -0.03 172.82 109. L(C 25,C 48,C 26,C 23, 2) 180.00 -0.000000 0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 172.89 0.000036 -0.04 172.85 111. L(C 36,C 49,C 38,C 34, 2) 180.00 0.000000 -0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 172.93 0.000099 -0.08 172.85 113. D(C 2,C 1,C 0,C 3) 0.00 0.000000 -0.00 -0.00 114. D(C 4,C 2,C 1,C 0) 0.00 0.000000 -0.00 -0.00 115. D(C 5,C 3,C 0,C 1) 0.00 0.000000 -0.00 -0.00 116. D(C 6,C 4,C 2,C 1) 0.00 0.000000 -0.00 0.00 117. D(C 7,C 5,C 3,C 0) 0.00 0.000000 -0.00 -0.00 118. D(C 8,C 6,C 4,C 2) 0.00 -0.000000 -0.00 0.00 119. D(C 9,C 7,C 5,C 3) 0.00 0.000000 -0.00 -0.00 120. D(C 11,C 8,C 6,C 4) 0.00 -0.000000 0.00 0.00 121. D(C 10,C 9,C 7,C 5) 0.00 0.000000 -0.00 -0.00 122. D(C 12,C 10,C 9,C 7) 0.00 0.000000 -0.00 -0.00 123. D(C 13,C 11,C 8,C 6) 0.00 -0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) 0.00 0.000000 -0.00 -0.00 125. D(C 15,C 13,C 11,C 8) 0.00 -0.000000 0.00 0.00 126. D(C 47,C 14,C 12,C 10) 0.00 0.000000 -0.00 -0.00 127. D(C 30,C 15,C 13,C 11) 0.00 -0.000000 0.00 0.00 128. D(C 18,C 17,C 16,C 19) 0.00 0.000000 -0.00 -0.00 129. D(C 20,C 18,C 17,C 16) 0.00 0.000000 -0.00 -0.00 130. D(C 21,C 19,C 16,C 17) 0.00 0.000000 -0.00 -0.00 131. D(C 22,C 20,C 18,C 17) 0.00 0.000000 -0.00 -0.00 132. D(C 23,C 21,C 19,C 16) 0.00 0.000000 -0.00 -0.00 133. D(C 24,C 22,C 20,C 18) 0.00 0.000000 -0.00 -0.00 134. D(C 25,C 23,C 21,C 19) 0.00 -0.000000 -0.00 0.00 135. D(C 27,C 24,C 22,C 20) 0.00 0.000000 -0.00 -0.00 136. D(C 48,C 25,C 23,C 21) 0.00 -0.000000 0.00 0.00 137. D(C 28,C 26,C 25,C 23) -0.00 -0.000000 0.00 0.00 138. D(C 29,C 27,C 24,C 22) 0.00 0.000000 -0.00 -0.00 139. D(C 30,C 28,C 26,C 48) -0.00 -0.000000 0.00 0.00 140. D(C 31,C 29,C 27,C 24) 0.00 0.000000 -0.00 -0.00 141. D(C 15,C 30,C 28,C 26) 0.00 -0.000000 0.00 0.00 142. D(C 28,C 30,C 15,C 13) 0.00 -0.000000 0.00 0.00 143. D(C 46,C 31,C 29,C 27) 0.00 0.000000 -0.00 -0.00 144. D(C 34,C 33,C 32,C 35) -0.00 -0.000000 0.00 0.00 145. D(C 36,C 34,C 33,C 32) -0.00 -0.000000 0.00 0.00 146. D(C 37,C 35,C 32,C 33) -0.00 -0.000000 0.00 0.00 147. D(C 49,C 36,C 34,C 33) -0.00 -0.000000 0.00 0.00 148. D(C 39,C 37,C 35,C 32) -0.00 -0.000000 0.00 0.00 149. D(C 40,C 38,C 36,C 34) -0.00 0.000000 -0.00 -0.00 150. D(C 41,C 39,C 37,C 35) -0.00 -0.000000 0.00 0.00 151. D(C 43,C 40,C 38,C 49) -0.00 0.000000 -0.00 -0.00 152. D(C 42,C 41,C 39,C 37) 0.00 -0.000000 0.00 0.00 153. D(C 44,C 42,C 41,C 39) 0.00 -0.000000 0.00 0.00 154. D(C 45,C 43,C 40,C 38) -0.00 0.000000 -0.00 -0.00 155. D(C 46,C 44,C 42,C 41) 0.00 -0.000000 0.00 0.00 156. D(C 47,C 45,C 43,C 40) -0.00 0.000000 -0.00 -0.00 157. D(C 31,C 46,C 44,C 42) 0.00 0.000000 -0.00 -0.00 158. D(C 44,C 46,C 31,C 29) -0.00 0.000000 -0.00 -0.00 159. D(C 14,C 47,C 45,C 43) -0.00 0.000000 -0.00 -0.00 160. D(C 45,C 47,C 14,C 12) 0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.325 %) Internal coordinates : 0.000 s ( 0.684 %) B/P matrices and projection : 0.004 s (48.779 %) Hessian update/contruction : 0.001 s ( 6.043 %) Making the step : 0.002 s (23.120 %) Converting the step to Cartesian: 0.000 s ( 3.016 %) Storing new data : 0.000 s ( 0.401 %) Checking convergence : 0.000 s ( 1.085 %) Final printing : 0.002 s (16.546 %) Total time : 0.009 s Time for energy+gradient : 123.200 s Time for complete geometry iter : 136.715 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 28 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.636579 10.152815 0.000002 C -1.901960 9.991801 0.000002 C -3.136894 9.672535 0.000002 C 0.639054 10.153704 0.000002 C -4.322099 9.200866 0.000002 C 1.904605 9.994071 0.000002 C -5.438392 8.583701 0.000002 C 3.139964 9.676313 0.000001 C -6.468443 7.831279 0.000002 C 4.325577 9.205718 0.000001 C 5.442417 8.589448 0.000000 C -7.395849 6.955635 0.000001 C 6.472988 7.837780 -0.000000 C -8.206413 5.970594 0.000001 C 7.400898 6.962607 -0.000001 C -8.887307 4.892102 0.000000 C -8.210432 -5.977236 -0.000002 C -7.400055 -6.962366 -0.000002 C -6.472439 -7.837863 -0.000001 C -8.891080 -4.898527 -0.000003 C -5.442225 -8.589979 -0.000000 C -9.431647 -3.743131 -0.000003 C -4.325475 -9.206419 0.000001 C -9.823123 -2.529155 -0.000003 C -3.140074 -9.677469 0.000001 C -10.060610 -1.275905 -0.000003 C -10.059390 1.270205 -0.000002 C -1.904773 -9.995528 0.000002 C -9.820833 2.523301 -0.000001 C -0.639291 -10.155402 0.000003 C -9.428509 3.736950 -0.000001 C 0.636385 -10.154407 0.000003 C 8.885896 -4.891043 -0.000001 C 9.427514 -3.736160 -0.000002 C 9.820471 -2.522583 -0.000002 C 8.204909 -5.969559 0.000000 C 10.059904 -1.269716 -0.000003 C 7.394490 -6.954629 0.000001 C 10.061974 1.276407 -0.000003 C 6.467266 -7.830590 0.000002 C 9.824556 2.529719 -0.000003 C 5.437513 -8.583298 0.000003 C 4.321473 -9.201103 0.000003 C 9.432939 3.743662 -0.000002 C 3.136562 -9.673335 0.000003 C 8.892450 4.899137 -0.000002 C 1.901675 -9.993087 0.000003 C 8.211496 5.977619 -0.000001 C -10.139512 -0.002788 -0.000002 C 10.140427 0.003309 -0.000003 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.202960 19.186040 0.000004 1 C 6.0000 0 12.011 -3.594184 18.881767 0.000005 2 C 6.0000 0 12.011 -5.927870 18.278442 0.000005 3 C 6.0000 0 12.011 1.207637 19.187720 0.000004 4 C 6.0000 0 12.011 -8.167583 17.387116 0.000004 5 C 6.0000 0 12.011 3.599181 18.886057 0.000003 6 C 6.0000 0 12.011 -10.277072 16.220844 0.000004 7 C 6.0000 0 12.011 5.933673 18.285583 0.000002 8 C 6.0000 0 12.011 -12.223586 14.798973 0.000003 9 C 6.0000 0 12.011 8.174157 17.396286 0.000001 10 C 6.0000 0 12.011 10.284677 16.231704 0.000000 11 C 6.0000 0 12.011 -13.976129 13.144245 0.000002 12 C 6.0000 0 12.011 12.232175 14.811258 -0.000001 13 C 6.0000 0 12.011 -15.507872 11.282788 0.000001 14 C 6.0000 0 12.011 13.985671 13.157420 -0.000002 15 C 6.0000 0 12.011 -16.794575 9.244733 0.000000 16 C 6.0000 0 12.011 -15.515468 -11.295340 -0.000004 17 C 6.0000 0 12.011 -13.984078 -13.156965 -0.000003 18 C 6.0000 0 12.011 -12.231136 -14.811414 -0.000002 19 C 6.0000 0 12.011 -16.801707 -9.256874 -0.000005 20 C 6.0000 0 12.011 -10.284314 -16.232707 -0.000001 21 C 6.0000 0 12.011 -17.823229 -7.073492 -0.000006 22 C 6.0000 0 12.011 -8.173963 -17.397611 0.000001 23 C 6.0000 0 12.011 -18.563012 -4.779409 -0.000006 24 C 6.0000 0 12.011 -5.933880 -18.287766 0.000003 25 C 6.0000 0 12.011 -19.011798 -2.411111 -0.000005 26 C 6.0000 0 12.011 -19.009492 2.400339 -0.000003 27 C 6.0000 0 12.011 -3.599499 -18.888811 0.000004 28 C 6.0000 0 12.011 -18.558684 4.768348 -0.000002 29 C 6.0000 0 12.011 -1.208085 -19.190929 0.000005 30 C 6.0000 0 12.011 -17.817300 7.061812 -0.000001 31 C 6.0000 0 12.011 1.202593 -19.189048 0.000006 32 C 6.0000 0 12.011 16.791910 -9.242732 -0.000002 33 C 6.0000 0 12.011 17.815420 -7.060319 -0.000003 34 C 6.0000 0 12.011 18.558001 -4.766990 -0.000004 35 C 6.0000 0 12.011 15.505030 -11.280832 0.000000 36 C 6.0000 0 12.011 19.010463 -2.399415 -0.000005 37 C 6.0000 0 12.011 13.973561 -13.142343 0.000002 38 C 6.0000 0 12.011 19.014374 2.412059 -0.000005 39 C 6.0000 0 12.011 12.221362 -14.797671 0.000003 40 C 6.0000 0 12.011 18.565720 4.780476 -0.000005 41 C 6.0000 0 12.011 10.275410 -16.220083 0.000005 42 C 6.0000 0 12.011 8.166401 -17.387566 0.000006 43 C 6.0000 0 12.011 17.825672 7.074495 -0.000004 44 C 6.0000 0 12.011 5.927244 -18.279954 0.000006 45 C 6.0000 0 12.011 16.804295 9.258027 -0.000004 46 C 6.0000 0 12.011 3.593645 -18.884197 0.000006 47 C 6.0000 0 12.011 15.517478 11.296063 -0.000003 48 C 6.0000 0 12.011 -19.160902 -0.005268 -0.000005 49 C 6.0000 0 12.011 19.162630 0.006254 -0.000005 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275584368232 0.00000000 0.00000000 C 2 1 0 1.275535673811 172.75646008 0.00000000 C 1 2 3 1.275633583238 172.78823077 0.00000000 C 3 2 1 1.275610513267 172.79444297 0.00000000 C 4 1 2 1.275578564123 172.77091070 0.00000000 C 5 3 2 1.275540560206 172.76391402 0.00000000 C 6 4 1 1.275571930095 172.76433272 0.00000000 C 7 5 3 1.275595444143 172.78984744 0.00000000 C 8 6 4 1.275593206674 172.77564347 0.00000000 C 10 8 6 1.275585773770 172.75933864 0.00000000 C 9 7 5 1.275474371747 172.79139674 0.00000000 C 11 10 8 1.275571327747 172.78397857 0.00000000 C 12 9 7 1.275663436771 172.80568528 0.00000000 C 13 11 10 1.275517496848 172.78119703 0.00000000 C 14 12 9 1.275446077540 172.81574416 0.00000000 C 16 14 12 10.890393635865 144.17077651 0.00000000 C 17 16 14 1.275614168724 144.12238608 0.00000000 C 18 17 16 1.275526411882 172.78533525 0.00000000 C 17 16 14 1.275498446012 28.68783985 180.00003244 C 19 18 17 1.275546404804 172.78731045 0.00000000 C 20 17 16 1.275598747318 172.82186415 0.00000000 C 21 19 18 1.275589787532 172.76686915 0.00000000 C 22 20 17 1.275535837580 172.80005831 0.00000000 C 23 21 19 1.275563885990 172.77320016 0.00000000 C 24 22 20 1.275552466695 172.85697804 0.00000000 C 26 24 22 2.546110403491 169.24237592 0.00000000 C 25 23 21 1.275590294681 172.76694622 0.00000000 C 27 26 24 1.275601685229 169.24880534 0.00000000 C 28 25 23 1.275540355816 172.76165424 0.00000000 C 29 27 26 1.275484584431 172.86472085 0.00000000 C 30 28 25 1.275676510953 172.75503370 0.00000000 C 32 30 28 9.785572802845 147.50594337 0.00000000 C 33 32 30 1.275580585261 147.66441172 0.00000000 C 34 33 32 1.275611478181 172.81630810 0.00000000 C 33 32 30 1.275515944188 25.19246107 180.00003040 C 35 34 33 1.275540435174 172.87723621 0.00000000 C 36 33 32 1.275593803808 172.82460006 0.00000000 C 37 35 34 2.546123298969 169.22736421 0.00000000 C 38 36 33 1.275560109555 172.81579089 0.00000000 C 39 37 35 1.275601296873 169.22685455 0.00000000 C 40 38 36 1.275523808434 172.79370101 0.00000000 C 42 40 38 1.275628454057 172.80225854 0.00000000 C 41 39 37 1.275547292453 172.84692883 0.00000000 C 43 42 40 1.275545320792 172.76157986 0.00000000 C 44 41 39 1.275637849688 172.81114206 0.00000000 C 32 30 28 1.275532288714 172.77885370 0.00000000 C 46 44 41 1.275469342519 172.80016115 0.00000000 C 27 26 24 1.275511529147 3.57400088 179.99999829 C 39 37 35 1.275512223090 3.57292302 180.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.410505116670 0.00000000 0.00000000 C 2 1 0 2.410413097550 172.75646008 0.00000000 C 1 2 3 2.410598119552 172.78823077 0.00000000 C 3 2 1 2.410554523625 172.79444297 0.00000000 C 4 1 2 2.410494148493 172.77091070 0.00000000 C 5 3 2 2.410422331497 172.76391402 0.00000000 C 6 4 1 2.410481611998 172.76433272 0.00000000 C 7 5 3 2.410526047107 172.78984744 0.00000000 C 8 6 4 2.410521818905 172.77564347 0.00000000 C 10 8 6 2.410507772752 172.75933864 0.00000000 C 9 7 5 2.410297253437 172.79139674 0.00000000 C 11 10 8 2.410480473725 172.78397857 0.00000000 C 12 9 7 2.410654534555 172.80568528 0.00000000 C 13 11 10 2.410378748068 172.78119703 0.00000000 C 14 12 9 2.410243785135 172.81574416 0.00000000 C 16 14 12 20.579861462384 144.17077651 0.00000000 C 17 16 14 2.410561431438 144.12238608 0.00000000 C 18 17 16 2.410395595040 172.78533525 0.00000000 C 17 16 14 2.410342747205 28.68783985 180.00003244 C 19 18 17 2.410433376187 172.78731045 0.00000000 C 20 17 16 2.410532289205 172.82186415 0.00000000 C 21 19 18 2.410515357661 172.76686915 0.00000000 C 22 20 17 2.410413407027 172.80005831 0.00000000 C 23 21 19 2.410466410842 172.77320016 0.00000000 C 24 22 20 2.410444831502 172.85697804 0.00000000 C 26 24 22 4.811451369326 169.24237592 0.00000000 C 25 23 21 2.410516316036 172.76694622 0.00000000 C 27 26 24 2.410537841052 169.24880534 0.00000000 C 28 25 23 2.410421945257 172.76165424 0.00000000 C 29 27 26 2.410316552612 172.86472085 0.00000000 C 30 28 25 2.410679241178 172.75503370 0.00000000 C 32 30 28 18.492052660924 147.50594337 0.00000000 C 33 32 30 2.410497967889 147.66441172 0.00000000 C 34 33 32 2.410556347048 172.81630810 0.00000000 C 33 32 30 2.410375813964 25.19246107 180.00003040 C 35 34 33 2.410422095221 172.87723621 0.00000000 C 36 33 32 2.410522947324 172.82460006 0.00000000 C 37 35 34 4.811475738247 169.22736421 0.00000000 C 38 36 33 2.410459274413 172.81579089 0.00000000 C 39 37 35 2.410537107166 169.22685455 0.00000000 C 40 38 36 2.410390675236 172.79370101 0.00000000 C 42 40 38 2.410588426805 172.80225854 0.00000000 C 41 39 37 2.410435053601 172.84692883 0.00000000 C 43 42 40 2.410431327701 172.76157986 0.00000000 C 44 41 39 2.410606181974 172.81114206 0.00000000 C 32 30 28 2.410406700643 172.77885370 0.00000000 C 46 44 41 2.410287749573 172.80016115 0.00000000 C 27 26 24 2.410367470747 3.57400088 179.99999829 C 39 37 35 2.410368782108 3.57292302 180.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27336 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66550 la=0 lb=0: 7800 shell pairs la=1 lb=0: 10818 shell pairs la=1 lb=1: 3868 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.56 MB left = 7457.44 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.062663842510 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.255e-11 Time for diagonalization ... 0.185 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.579e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.355 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303098 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.7 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -1903.5389130494904748 0.00e+00 1.16e-04 4.61e-04 3.83e-05 1.9 *** Restarting incremental Fock matrix formation *** 2 -1903.5389196390278812 -6.59e-06 3.17e-05 7.98e-05 3.84e-05 1.1 3 -1903.5389197575477738 -1.19e-07 2.50e-05 7.34e-05 1.29e-05 1.1 4 -1903.5389196695159626 8.80e-08 1.46e-05 3.75e-05 2.90e-05 1.4 5 -1903.5389197746844729 -1.05e-07 4.11e-06 2.11e-05 2.29e-06 1.2 6 -1903.5389197695421899 5.14e-09 3.08e-06 1.34e-05 4.79e-06 1.6 7 -1903.5389197757031070 -6.16e-09 1.34e-06 5.65e-06 7.68e-07 1.3 8 -1903.5389197751701431 5.33e-10 9.55e-07 4.64e-06 1.76e-06 1.3 9 -1903.5389197758195223 -6.49e-10 4.20e-07 1.64e-06 3.30e-07 1.4 10 -1903.5389197757704096 4.91e-11 3.01e-07 1.12e-06 6.95e-07 1.4 11 -1903.5389197758295268 -5.91e-11 2.11e-07 7.67e-07 1.62e-07 1.4 12 -1903.5389197758267983 2.73e-12 1.42e-07 5.00e-07 3.25e-07 2.0 13 -1903.5389197758522641 -2.55e-11 9.46e-08 2.92e-07 5.49e-08 1.5 14 -1903.5389197758477167 4.55e-12 5.67e-08 2.06e-07 9.76e-08 1.6 15 -1903.5389197758522641 -4.55e-12 5.24e-08 1.07e-07 2.57e-08 1.6 16 -1903.5389197758440787 8.19e-12 2.56e-08 8.13e-08 3.24e-08 1.7 17 -1903.5389197758504451 -6.37e-12 3.80e-08 6.32e-08 9.33e-09 1.7 18 -1903.5389197758486262 1.82e-12 1.98e-08 3.14e-08 1.53e-08 1.8 19 -1903.5389197758477167 9.09e-13 1.72e-08 3.82e-08 5.00e-09 1.8 20 -1903.5389197758631781 -1.55e-11 1.06e-08 2.67e-08 5.70e-09 2.0 21 -1903.5389197758468072 1.64e-11 1.16e-09 1.70e-09 2.13e-09 1.9 *** Restarting incremental Fock matrix formation *** 22 -1903.5389197758513546 -4.55e-12 6.50e-10 9.81e-10 2.29e-09 1.9 23 -1903.5389197758313458 2.00e-11 2.59e-10 4.30e-10 1.03e-09 3.0 24 -1903.5389197758513546 -2.00e-11 1.82e-09 3.06e-09 1.00e-09 2.0 25 -1903.5389197758404407 1.09e-11 1.57e-09 2.77e-09 6.50e-09 2.1 26 -1903.5389197758458977 -5.46e-12 0.00e+00 0.00e+00 9.98e-10 1.0 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 27 -1903.5389197758458977 0.00e+00 0.00e+00 0.00e+00 9.98e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 27 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53891977584590 Eh -51797.92736 eV Components: Nuclear Repulsion : 3013.06266384251012 Eh 81989.60335 eV Electronic Energy : -4916.60158361835602 Eh -133787.53072 eV One Electron Energy: -8543.04604397439471 Eh -232468.10131 eV Two Electron Energy: 3626.44446035603869 Eh 98680.57059 eV Virial components: Potential Energy : -3799.21620867499223 Eh -103381.92887 eV Kinetic Energy : 1895.67728889914656 Eh 51584.00151 eV Virial Ratio : 2.00414713565581 DFT components: N(Alpha) : 149.999999574805 electrons N(Beta) : 149.999999574805 electrons N(Total) : 299.999999149609 electrons E(X) : -259.523791830037 Eh E(C) : -9.788077628326 Eh E(XC) : -269.311869458363 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 8.9787e-04 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9841e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 55 sec Finished LeanSCF after 55.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 62.1 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 57.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019112145 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604608 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555427313478 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000001533 0.000024048 0.000000000 2 C : -0.000004545 0.000023668 0.000000000 3 C : -0.000007478 0.000022895 0.000000000 4 C : 0.000001505 0.000024059 0.000000000 5 C : -0.000010297 0.000021769 0.000000000 6 C : 0.000004521 0.000023685 0.000000000 7 C : -0.000012938 0.000020281 0.000000000 8 C : 0.000007463 0.000022927 0.000000000 9 C : -0.000015364 0.000018475 0.000000000 10 C : 0.000010289 0.000021803 0.000000000 11 C : 0.000012941 0.000020318 0.000000000 12 C : -0.000017532 0.000016379 0.000000000 13 C : 0.000015381 0.000018516 -0.000000000 14 C : -0.000019417 0.000014035 0.000000000 15 C : 0.000017567 0.000016422 -0.000000000 16 C : -0.000020989 0.000011483 0.000000000 17 C : -0.000019451 -0.000014055 -0.000000000 18 C : -0.000017563 -0.000016410 -0.000000000 19 C : -0.000015383 -0.000018508 -0.000000000 20 C : -0.000021029 -0.000011494 -0.000000000 21 C : -0.000012951 -0.000020319 -0.000000000 22 C : -0.000022281 -0.000008768 -0.000000000 23 C : -0.000010297 -0.000021802 0.000000000 24 C : -0.000023165 -0.000005907 -0.000000000 25 C : -0.000007474 -0.000022939 0.000000000 26 C : -0.000023715 -0.000002968 -0.000000000 27 C : -0.000023698 0.000002988 -0.000000000 28 C : -0.000004529 -0.000023706 0.000000000 29 C : -0.000023135 0.000005919 -0.000000000 30 C : -0.000001508 -0.000024091 0.000000000 31 C : -0.000022244 0.000008768 0.000000000 32 C : 0.000001539 -0.000024078 0.000000000 33 C : 0.000020953 -0.000011470 -0.000000000 34 C : 0.000022217 -0.000008770 -0.000000000 35 C : 0.000023123 -0.000005928 -0.000000000 36 C : 0.000019388 -0.000014014 -0.000000000 37 C : 0.000023713 -0.000003001 -0.000000000 38 C : 0.000017513 -0.000016353 0.000000000 39 C : 0.000023744 0.000002966 -0.000000000 40 C : 0.000015357 -0.000018452 0.000000000 41 C : 0.000023188 0.000005912 -0.000000000 42 C : 0.000012939 -0.000020261 0.000000000 43 C : 0.000010308 -0.000021764 0.000000000 44 C : 0.000022294 0.000008775 -0.000000000 45 C : 0.000007494 -0.000022905 0.000000000 46 C : 0.000021046 0.000011508 -0.000000000 47 C : 0.000004558 -0.000023691 0.000000000 48 C : 0.000019458 0.000014066 -0.000000000 49 C : -0.000023881 0.000000011 -0.000000000 50 C : 0.000023902 -0.000000020 -0.000000000 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0001697883 RMS gradient ... 0.0000138632 MAX gradient ... 0.0000240906 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000112926 -0.000014869 -0.000000001 2 C : 0.000059359 0.000021890 -0.000000000 3 C : -0.000036718 -0.000022576 -0.000000000 4 C : 0.000116291 0.000003188 0.000000000 5 C : -0.000022177 0.000003343 -0.000000000 6 C : -0.000103649 0.000015856 -0.000000001 7 C : 0.000039198 0.000014311 0.000000000 8 C : 0.000089638 -0.000022705 0.000000001 9 C : -0.000072917 -0.000064530 -0.000000001 10 C : -0.000030696 0.000027232 -0.000000000 11 C : 0.000009180 -0.000021761 0.000000001 12 C : 0.000071149 0.000083132 0.000000000 13 C : 0.000033287 -0.000030721 0.000000000 14 C : -0.000067971 -0.000106659 -0.000000001 15 C : -0.000027109 0.000059168 0.000000001 16 C : 0.000066091 0.000097298 0.000000001 17 C : -0.000056542 0.000103450 0.000000000 18 C : 0.000058734 -0.000081981 0.000000002 19 C : -0.000060829 0.000064081 -0.000000000 20 C : 0.000057494 -0.000091820 0.000000001 21 C : 0.000026089 -0.000021612 0.000000002 22 C : -0.000035417 0.000048521 -0.000000000 23 C : -0.000010026 0.000014048 -0.000000001 24 C : 0.000036678 -0.000025409 -0.000000001 25 C : -0.000051663 0.000007263 -0.000000001 26 C : -0.000029040 0.000028412 -0.000000005 27 C : -0.000026323 -0.000032256 0.000000008 28 C : 0.000069182 -0.000005081 -0.000000002 29 C : 0.000038142 0.000034194 0.000000005 30 C : -0.000104932 -0.000009841 0.000000001 31 C : -0.000038363 -0.000056810 0.000000001 32 C : 0.000108120 0.000014268 -0.000000000 33 C : -0.000062865 -0.000077171 0.000000001 34 C : 0.000007181 -0.000042923 -0.000000000 35 C : -0.000019118 0.000067513 0.000000000 36 C : 0.000055085 0.000085501 -0.000000002 37 C : 0.000047285 0.000019580 -0.000000004 38 C : -0.000038137 -0.000050026 0.000000002 39 C : 0.000040952 -0.000031604 0.000000003 40 C : 0.000038734 0.000027746 -0.000000000 41 C : -0.000010401 -0.000042771 0.000000001 42 C : 0.000003807 0.000022094 0.000000002 43 C : -0.000023856 -0.000029587 0.000000001 44 C : -0.000006301 0.000016140 0.000000000 45 C : 0.000080421 0.000030967 0.000000001 46 C : -0.000035269 0.000096318 0.000000001 47 C : -0.000094297 -0.000028277 0.000000002 48 C : 0.000038807 -0.000099101 -0.000000000 49 C : 0.000031990 0.000000360 -0.000000010 50 C : -0.000045352 0.000004219 -0.000000005 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000003 0.0000000000 -0.0000108093 Norm of the Cartesian gradient ... 0.0005391765 RMS gradient ... 0.0000440236 MAX gradient ... 0.0001162910 ------- TIMINGS ------- Total SCF gradient time .... 1.251 sec Densities .... 0.028 sec ( 2.2%) One electron gradient .... 0.067 sec ( 5.4%) RI-J Coulomb gradient .... 0.352 sec ( 28.2%) XC gradient .... 0.677 sec ( 54.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 50 Number of internal coordinates .... 160 Current Energy .... -1903.555427313 Eh Current gradient norm .... 0.000539177 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999983435 Lowest eigenvalues of augmented Hessian: -0.000000194 0.000134827 0.001266053 0.007221845 0.009902702 Length of the computed step .... 0.005755913 The final length of the internal step .... 0.005755913 Converting the step to Cartesian space: Initial RMS(Int)= 0.0004550449 Transforming coordinates: Iter 0: RMS(Cart)= 0.0008341619 RMS(Int)= 0.0004550479 done Storing new coordinates .... done The predicted energy change is .... -0.000000097 Previously predicted energy change .... -0.000000262 Actually observed energy change .... -0.000000349 Ratio of predicted to observed change .... 1.331423675 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000003495 0.0000050000 YES RMS gradient 0.0000252296 0.0001000000 YES MAX gradient 0.0000903138 0.0003000000 YES RMS step 0.0004550449 0.0020000000 YES MAX step 0.0041781378 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0022 Max(Angles) 0.03 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The gradient convergence is overachieved with reasonable convergence on the displacements Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2756 -0.000019 0.0000 1.2756 2. B(C 2,C 1) 1.2755 0.000044 -0.0000 1.2755 3. B(C 3,C 0) 1.2756 0.000089 -0.0001 1.2756 4. B(C 4,C 2) 1.2756 0.000002 0.0000 1.2756 5. B(C 5,C 3) 1.2756 -0.000027 0.0000 1.2756 6. B(C 6,C 4) 1.2755 -0.000017 0.0000 1.2755 7. B(C 7,C 5) 1.2756 0.000078 -0.0001 1.2755 8. B(C 8,C 6) 1.2756 0.000024 -0.0000 1.2756 9. B(C 9,C 7) 1.2756 -0.000014 0.0000 1.2756 10. B(C 10,C 9) 1.2756 0.000026 -0.0000 1.2756 11. B(C 11,C 8) 1.2755 -0.000074 0.0000 1.2755 12. B(C 12,C 10) 1.2756 0.000006 -0.0000 1.2756 13. B(C 13,C 11) 1.2757 0.000036 -0.0000 1.2756 14. B(C 14,C 12) 1.2755 -0.000040 0.0000 1.2755 15. B(C 15,C 13) 1.2754 -0.000090 0.0001 1.2755 16. B(C 17,C 16) 1.2756 0.000039 -0.0000 1.2756 17. B(C 18,C 17) 1.2755 -0.000062 0.0000 1.2756 18. B(C 19,C 16) 1.2755 -0.000078 0.0000 1.2755 19. B(C 20,C 18) 1.2755 0.000026 -0.0000 1.2755 20. B(C 21,C 19) 1.2756 0.000030 -0.0000 1.2756 21. B(C 22,C 20) 1.2756 -0.000008 -0.0000 1.2756 22. B(C 22,C 0) 19.7076 -0.000005 -0.0012 19.7064 23. B(C 23,C 21) 1.2755 -0.000028 0.0000 1.2756 24. B(C 24,C 22) 1.2756 -0.000003 0.0000 1.2756 25. B(C 25,C 23) 1.2756 0.000005 -0.0000 1.2755 26. B(C 27,C 24) 1.2756 0.000049 -0.0000 1.2756 27. B(C 28,C 26) 1.2756 0.000002 -0.0000 1.2756 28. B(C 29,C 27) 1.2755 -0.000021 0.0000 1.2756 29. B(C 30,C 28) 1.2755 -0.000040 0.0000 1.2755 30. B(C 30,C 15) 1.2756 0.000027 -0.0000 1.2756 31. B(C 31,C 29) 1.2757 0.000084 -0.0001 1.2756 32. B(C 32,C 22) 13.8983 0.000000 0.0011 13.8994 33. B(C 32,C 0) 17.8044 -0.000000 0.0002 17.8046 34. B(C 33,C 32) 1.2756 0.000013 -0.0000 1.2756 35. B(C 34,C 33) 1.2756 0.000051 -0.0000 1.2756 36. B(C 35,C 32) 1.2755 -0.000080 0.0000 1.2756 37. B(C 36,C 34) 1.2755 -0.000011 -0.0000 1.2755 38. B(C 37,C 35) 1.2756 0.000021 -0.0000 1.2756 39. B(C 39,C 37) 1.2756 -0.000042 0.0000 1.2756 40. B(C 40,C 38) 1.2756 -0.000004 -0.0000 1.2756 41. B(C 41,C 39) 1.2755 0.000006 -0.0000 1.2755 42. B(C 42,C 41) 1.2756 0.000021 -0.0000 1.2756 43. B(C 43,C 40) 1.2755 0.000036 -0.0000 1.2755 44. B(C 44,C 42) 1.2755 -0.000013 0.0000 1.2756 45. B(C 45,C 32) 9.7902 0.000004 -0.0001 9.7901 46. B(C 45,C 22) 19.3308 0.000003 -0.0005 19.3303 47. B(C 45,C 0) 10.8813 0.000002 -0.0002 10.8811 48. B(C 45,C 43) 1.2756 0.000019 -0.0000 1.2756 49. B(C 46,C 44) 1.2756 0.000073 -0.0000 1.2756 50. B(C 46,C 31) 1.2755 -0.000025 0.0000 1.2756 51. B(C 47,C 45) 1.2755 -0.000080 0.0000 1.2755 52. B(C 47,C 14) 1.2756 0.000023 -0.0000 1.2756 53. B(C 48,C 45) 19.6531 -0.000000 0.0010 19.6541 54. B(C 48,C 32) 19.6434 -0.000006 0.0022 19.6456 55. B(C 48,C 22) 10.8862 -0.000009 -0.0001 10.8861 56. B(C 48,C 0) 13.9083 -0.000004 0.0004 13.9087 57. B(C 48,C 26) 1.2755 -0.000034 0.0000 1.2755 58. B(C 48,C 25) 1.2756 -0.000027 0.0000 1.2756 59. B(C 49,C 38) 1.2755 -0.000040 0.0000 1.2755 60. B(C 49,C 36) 1.2756 -0.000036 0.0000 1.2756 61. A(C 1,C 0,C 3) 172.79 -0.000000 0.00 172.79 62. A(C 0,C 1,C 2) 172.76 -0.000006 0.01 172.76 63. A(C 1,C 2,C 4) 172.79 0.000009 -0.00 172.79 64. A(C 0,C 3,C 5) 172.77 -0.000008 0.00 172.78 65. A(C 2,C 4,C 6) 172.76 -0.000007 0.00 172.77 66. A(C 3,C 5,C 7) 172.76 0.000001 -0.00 172.76 67. A(C 4,C 6,C 8) 172.79 0.000010 -0.00 172.79 68. A(C 5,C 7,C 9) 172.78 -0.000008 0.00 172.78 69. A(C 6,C 8,C 11) 172.79 0.000004 -0.00 172.79 70. A(C 7,C 9,C 10) 172.76 -0.000012 -0.00 172.76 71. A(C 9,C 10,C 12) 172.78 0.000011 -0.01 172.77 72. A(C 8,C 11,C 13) 172.81 -0.000002 0.00 172.81 73. A(C 10,C 12,C 14) 172.78 -0.000004 0.01 172.79 74. A(C 11,C 13,C 15) 172.82 0.000009 -0.00 172.81 75. A(C 12,C 14,C 47) 172.78 -0.000019 0.00 172.78 76. A(C 13,C 15,C 30) 172.84 0.000011 0.00 172.84 77. A(C 17,C 16,C 19) 172.81 0.000018 -0.01 172.80 78. A(C 16,C 17,C 18) 172.79 -0.000005 0.00 172.79 79. A(C 17,C 18,C 20) 172.79 0.000006 -0.00 172.78 80. A(C 16,C 19,C 21) 172.82 0.000012 0.00 172.82 81. A(C 18,C 20,C 22) 172.77 -0.000002 -0.00 172.77 82. A(C 19,C 21,C 23) 172.80 -0.000002 0.00 172.80 83. A(C 20,C 22,C 24) 172.77 -0.000003 -0.00 172.77 84. A(C 21,C 23,C 25) 172.86 0.000020 -0.01 172.85 85. A(C 22,C 24,C 27) 172.77 -0.000008 0.00 172.77 86. A(C 23,C 25,C 48) 172.82 -0.000026 0.01 172.82 87. A(C 28,C 26,C 48) 172.82 -0.000024 0.01 172.83 88. A(C 24,C 27,C 29) 172.76 0.000002 -0.00 172.76 89. A(C 26,C 28,C 30) 172.86 0.000017 -0.00 172.86 90. A(C 27,C 29,C 31) 172.76 -0.000011 0.01 172.76 91. A(C 15,C 30,C 28) 172.81 -0.000005 0.01 172.82 92. A(C 29,C 31,C 46) 172.78 0.000005 0.00 172.78 93. A(C 33,C 32,C 35) 172.86 0.000013 -0.01 172.85 94. A(C 32,C 33,C 34) 172.82 -0.000002 -0.00 172.82 95. A(C 33,C 34,C 36) 172.88 0.000026 -0.01 172.87 96. A(C 32,C 35,C 37) 172.82 0.000004 -0.01 172.81 97. A(C 34,C 36,C 49) 172.80 -0.000036 0.02 172.82 98. A(C 35,C 37,C 39) 172.82 -0.000010 -0.00 172.81 99. A(C 40,C 38,C 49) 172.80 -0.000030 0.02 172.82 100. A(C 37,C 39,C 41) 172.79 -0.000005 0.01 172.80 101. A(C 38,C 40,C 43) 172.85 0.000019 0.00 172.85 102. A(C 39,C 41,C 42) 172.80 0.000014 -0.00 172.80 103. A(C 41,C 42,C 44) 172.76 -0.000012 0.01 172.77 104. A(C 40,C 43,C 45) 172.81 0.000013 0.00 172.81 105. A(C 42,C 44,C 46) 172.79 0.000002 0.01 172.79 106. A(C 43,C 45,C 47) 172.80 -0.000000 0.01 172.81 107. A(C 31,C 46,C 44) 172.75 -0.000005 0.01 172.76 108. A(C 14,C 47,C 45) 172.82 0.000018 -0.01 172.80 109. L(C 25,C 48,C 26,C 23, 2) 180.00 0.000000 -0.00 180.00 110. L(C 25,C 48,C 26,C 23, 1) 172.85 -0.000006 -0.02 172.83 111. L(C 36,C 49,C 38,C 34, 2) 180.00 -0.000000 0.00 180.00 112. L(C 36,C 49,C 38,C 34, 1) 172.85 0.000016 -0.03 172.82 113. D(C 2,C 1,C 0,C 3) -0.00 -0.000000 0.00 0.00 114. D(C 4,C 2,C 1,C 0) -0.00 -0.000000 0.00 0.00 115. D(C 5,C 3,C 0,C 1) -0.00 -0.000000 0.00 -0.00 116. D(C 6,C 4,C 2,C 1) 0.00 -0.000000 0.00 0.00 117. D(C 7,C 5,C 3,C 0) -0.00 -0.000000 0.00 0.00 118. D(C 8,C 6,C 4,C 2) 0.00 -0.000000 0.00 0.00 119. D(C 9,C 7,C 5,C 3) -0.00 -0.000000 0.00 -0.00 120. D(C 11,C 8,C 6,C 4) 0.00 0.000000 0.00 0.00 121. D(C 10,C 9,C 7,C 5) -0.00 -0.000000 0.00 0.00 122. D(C 12,C 10,C 9,C 7) -0.00 -0.000000 0.00 0.00 123. D(C 13,C 11,C 8,C 6) 0.00 0.000000 0.00 0.00 124. D(C 14,C 12,C 10,C 9) -0.00 -0.000000 0.00 0.00 125. D(C 15,C 13,C 11,C 8) 0.00 0.000000 0.00 0.00 126. D(C 47,C 14,C 12,C 10) -0.00 -0.000000 0.00 0.00 127. D(C 30,C 15,C 13,C 11) 0.00 0.000000 -0.00 0.00 128. D(C 18,C 17,C 16,C 19) -0.00 -0.000000 0.00 0.00 129. D(C 20,C 18,C 17,C 16) -0.00 -0.000000 0.00 0.00 130. D(C 21,C 19,C 16,C 17) -0.00 -0.000000 0.00 0.00 131. D(C 22,C 20,C 18,C 17) -0.00 -0.000000 0.00 0.00 132. D(C 23,C 21,C 19,C 16) -0.00 -0.000000 0.00 0.00 133. D(C 24,C 22,C 20,C 18) -0.00 -0.000000 0.00 -0.00 134. D(C 25,C 23,C 21,C 19) -0.00 -0.000000 0.00 -0.00 135. D(C 27,C 24,C 22,C 20) -0.00 -0.000000 0.00 -0.00 136. D(C 48,C 25,C 23,C 21) 0.00 0.000000 -0.00 -0.00 137. D(C 28,C 26,C 25,C 23) 0.00 0.000000 -0.00 -0.00 138. D(C 29,C 27,C 24,C 22) -0.00 -0.000000 0.00 -0.00 139. D(C 30,C 28,C 26,C 48) 0.00 0.000000 -0.00 -0.00 140. D(C 31,C 29,C 27,C 24) -0.00 -0.000000 0.00 -0.00 141. D(C 15,C 30,C 28,C 26) 0.00 0.000000 -0.00 -0.00 142. D(C 28,C 30,C 15,C 13) 0.00 0.000000 -0.00 -0.00 143. D(C 46,C 31,C 29,C 27) -0.00 -0.000000 0.00 0.00 144. D(C 34,C 33,C 32,C 35) 0.00 0.000000 -0.00 0.00 145. D(C 36,C 34,C 33,C 32) 0.00 0.000000 -0.00 0.00 146. D(C 37,C 35,C 32,C 33) 0.00 0.000000 -0.00 0.00 147. D(C 49,C 36,C 34,C 33) 0.00 0.000000 -0.00 0.00 148. D(C 39,C 37,C 35,C 32) 0.00 0.000000 -0.00 0.00 149. D(C 40,C 38,C 36,C 34) -0.00 -0.000000 -0.00 -0.00 150. D(C 41,C 39,C 37,C 35) 0.00 0.000000 -0.00 0.00 151. D(C 43,C 40,C 38,C 49) -0.00 -0.000000 0.00 -0.00 152. D(C 42,C 41,C 39,C 37) 0.00 0.000000 -0.00 0.00 153. D(C 44,C 42,C 41,C 39) 0.00 0.000000 -0.00 0.00 154. D(C 45,C 43,C 40,C 38) -0.00 -0.000000 0.00 -0.00 155. D(C 46,C 44,C 42,C 41) 0.00 0.000000 -0.00 0.00 156. D(C 47,C 45,C 43,C 40) -0.00 -0.000000 0.00 0.00 157. D(C 31,C 46,C 44,C 42) -0.00 -0.000000 0.00 0.00 158. D(C 44,C 46,C 31,C 29) -0.00 -0.000000 0.00 0.00 159. D(C 14,C 47,C 45,C 43) -0.00 -0.000000 0.00 0.00 160. D(C 45,C 47,C 14,C 12) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.329 %) Internal coordinates : 0.000 s ( 0.668 %) B/P matrices and projection : 0.005 s (49.210 %) Hessian update/contruction : 0.001 s ( 6.024 %) Making the step : 0.002 s (22.961 %) Converting the step to Cartesian: 0.000 s ( 2.800 %) Storing new data : 0.000 s ( 0.392 %) Checking convergence : 0.000 s ( 1.379 %) Final printing : 0.002 s (16.227 %) Total time : 0.009 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 28 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.636483 10.152125 -0.000000 C -1.901886 9.991098 -0.000001 C -3.136823 9.671966 -0.000001 C 0.639091 10.153056 0.000000 C -4.322054 9.200344 -0.000002 C 1.904685 9.993572 0.000001 C -5.438412 8.583287 -0.000002 C 3.140016 9.675909 0.000001 C -6.468502 7.830941 -0.000002 C 4.325685 9.205421 0.000002 C 5.442559 8.589252 0.000002 C -7.395984 6.955321 -0.000003 C 6.473068 7.837508 0.000002 C -8.206617 5.970372 -0.000003 C 7.401010 6.962342 0.000002 C -8.887557 4.891845 -0.000002 C -8.211175 -5.977337 0.000002 C -7.400646 -6.962313 0.000002 C -6.472912 -7.837733 0.000002 C -8.891874 -4.898601 0.000002 C -5.442567 -8.589653 0.000002 C -9.432481 -3.743249 0.000002 C -4.325692 -9.205866 0.000001 C -9.824112 -2.529294 0.000002 C -3.140159 -9.676611 0.000001 C -10.061548 -1.276039 0.000001 C -10.060087 1.270086 -0.000001 C -1.904834 -9.994431 0.000000 C -9.821391 2.523148 -0.000001 C -0.639294 -10.154049 0.000000 C -9.428825 3.736751 -0.000002 C 0.636326 -10.153007 -0.000000 C 8.887112 -4.891304 -0.000002 C 9.428656 -3.736405 -0.000002 C 9.821517 -2.522821 -0.000001 C 8.205998 -5.969799 -0.000002 C 10.060678 -1.269905 -0.000001 C 7.395269 -6.954594 -0.000002 C 10.062297 1.276209 0.000001 C 6.467718 -7.830239 -0.000002 C 9.824739 2.529482 0.000001 C 5.437780 -8.582694 -0.000002 C 4.321555 -9.200128 -0.000001 C 9.433017 3.743378 0.000002 C 3.136525 -9.672109 -0.000001 C 8.892492 4.898809 0.000002 C 1.901646 -9.991698 -0.000001 C 8.211670 5.977433 0.000002 C -10.140542 -0.002908 0.000000 C 10.141350 0.003126 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.202779 19.184735 -0.000000 1 C 6.0000 0 12.011 -3.594044 18.880439 -0.000001 2 C 6.0000 0 12.011 -5.927736 18.277367 -0.000002 3 C 6.0000 0 12.011 1.207707 19.186496 0.000001 4 C 6.0000 0 12.011 -8.167499 17.386131 -0.000003 5 C 6.0000 0 12.011 3.599332 18.885114 0.000002 6 C 6.0000 0 12.011 -10.277109 16.220062 -0.000004 7 C 6.0000 0 12.011 5.933771 18.284819 0.000002 8 C 6.0000 0 12.011 -12.223697 14.798334 -0.000004 9 C 6.0000 0 12.011 8.174361 17.395725 0.000003 10 C 6.0000 0 12.011 10.284946 16.231334 0.000004 11 C 6.0000 0 12.011 -13.976384 13.143652 -0.000005 12 C 6.0000 0 12.011 12.232326 14.810744 0.000004 13 C 6.0000 0 12.011 -15.508259 11.282368 -0.000005 14 C 6.0000 0 12.011 13.985881 13.156919 0.000004 15 C 6.0000 0 12.011 -16.795049 9.244248 -0.000005 16 C 6.0000 0 12.011 -15.516872 -11.295531 0.000004 17 C 6.0000 0 12.011 -13.985195 -13.156864 0.000004 18 C 6.0000 0 12.011 -12.232031 -14.811170 0.000004 19 C 6.0000 0 12.011 -16.803206 -9.257015 0.000004 20 C 6.0000 0 12.011 -10.284961 -16.232091 0.000003 21 C 6.0000 0 12.011 -17.824806 -7.073715 0.000004 22 C 6.0000 0 12.011 -8.174374 -17.396565 0.000002 23 C 6.0000 0 12.011 -18.564882 -4.779672 0.000003 24 C 6.0000 0 12.011 -5.934041 -18.286145 0.000002 25 C 6.0000 0 12.011 -19.013570 -2.411364 0.000002 26 C 6.0000 0 12.011 -19.010809 2.400114 -0.000001 27 C 6.0000 0 12.011 -3.599614 -18.886738 0.000001 28 C 6.0000 0 12.011 -18.559740 4.768059 -0.000003 29 C 6.0000 0 12.011 -1.208091 -19.188371 0.000000 30 C 6.0000 0 12.011 -17.817898 7.061436 -0.000004 31 C 6.0000 0 12.011 1.202481 -19.186402 -0.000001 32 C 6.0000 0 12.011 16.794208 -9.243224 -0.000003 33 C 6.0000 0 12.011 17.817578 -7.060782 -0.000003 34 C 6.0000 0 12.011 18.559978 -4.767441 -0.000002 35 C 6.0000 0 12.011 15.507090 -11.281285 -0.000004 36 C 6.0000 0 12.011 19.011925 -2.399772 -0.000001 37 C 6.0000 0 12.011 13.975032 -13.142278 -0.000004 38 C 6.0000 0 12.011 19.014985 2.411685 0.000001 39 C 6.0000 0 12.011 12.222215 -14.797006 -0.000004 40 C 6.0000 0 12.011 18.566066 4.780029 0.000002 41 C 6.0000 0 12.011 10.275915 -16.218940 -0.000003 42 C 6.0000 0 12.011 8.166556 -17.385722 -0.000003 43 C 6.0000 0 12.011 17.825819 7.073960 0.000003 44 C 6.0000 0 12.011 5.927174 -18.277636 -0.000002 45 C 6.0000 0 12.011 16.804375 9.257408 0.000004 46 C 6.0000 0 12.011 3.593591 -18.881572 -0.000001 47 C 6.0000 0 12.011 15.517808 11.295711 0.000004 48 C 6.0000 0 12.011 -19.162848 -0.005495 0.000001 49 C 6.0000 0 12.011 19.164374 0.005907 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275607471912 0.00000000 0.00000000 C 2 1 0 1.275505514120 172.76271648 0.00000000 C 1 2 3 1.275574377284 172.78975137 0.00000000 C 3 2 1 1.275617532694 172.79099207 0.00000000 C 4 1 2 1.275602926218 172.77586068 0.00000000 C 5 3 2 1.275544465279 172.76714427 0.00000000 C 6 4 1 1.275521044940 172.76127769 0.00000000 C 7 5 3 1.275582623161 172.78798766 0.00000000 C 8 6 4 1.275605899640 172.77722263 0.00000000 C 10 8 6 1.275566946948 172.75867941 0.00000000 C 9 7 5 1.275512659647 172.79076787 0.00000000 C 11 10 8 1.275565545429 172.77483232 0.00000000 C 12 9 7 1.275637361353 172.80757122 0.00000000 C 13 11 10 1.275536041534 172.78677615 0.00000000 C 14 12 9 1.275499607317 172.81164027 0.00000000 C 16 14 12 10.890208042084 144.17238088 0.00000000 C 17 16 14 1.275590969206 144.11019254 0.00000000 C 18 17 16 1.275559603688 172.78889017 0.00000000 C 17 16 14 1.275547945708 28.69166431 179.99993256 C 19 18 17 1.275536819515 172.78278770 0.00000000 C 20 17 16 1.275576789736 172.82306663 0.00000000 C 21 19 18 1.275589108308 172.76586222 0.00000000 C 22 20 17 1.275563489786 172.80448268 0.00000000 C 23 21 19 1.275574330687 172.76994966 0.00000000 C 24 22 20 1.275547969826 172.84773723 0.00000000 C 26 24 22 2.546125277047 169.23927710 0.00000000 C 25 23 21 1.275554098857 172.77113867 0.00000000 C 27 26 24 1.275594196950 169.24783761 0.00000000 C 28 25 23 1.275565933012 172.76059662 0.00000000 C 29 27 26 1.275515791229 172.86012699 0.00000000 C 30 28 25 1.275620072548 172.76467614 0.00000000 C 32 30 28 9.785754656766 147.52026517 0.00000000 C 33 32 30 1.275563308287 147.64890657 0.00000000 C 34 33 32 1.275588260977 172.81541950 0.00000000 C 33 32 30 1.275565895999 25.19940383 180.00001028 C 35 34 33 1.275537917064 172.86898348 0.00000000 C 36 33 32 1.275579606691 172.81122908 0.00000000 C 37 35 34 2.546113772805 169.22965181 0.00000000 C 38 36 33 1.275579990057 172.81399639 0.00000000 C 39 37 35 1.275589527337 169.23050815 0.00000000 C 40 38 36 1.275523644173 172.80006591 0.00000000 C 42 40 38 1.275610508672 172.79774205 0.00000000 C 41 39 37 1.275535027347 172.84826288 0.00000000 C 43 42 40 1.275563422044 172.76772814 0.00000000 C 44 41 39 1.275612765336 172.81403178 0.00000000 C 32 30 28 1.275561618139 172.78164974 0.00000000 C 46 44 41 1.275518417624 172.81083871 0.00000000 C 27 26 24 1.275533589384 3.58350716 180.00000000 C 39 37 35 1.275534679209 3.58971239 179.99999852 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.410548776297 0.00000000 0.00000000 C 2 1 0 2.410356103994 172.76271648 0.00000000 C 1 2 3 2.410486236513 172.78975137 0.00000000 C 3 2 1 2.410567788419 172.79099207 0.00000000 C 4 1 2 2.410540186180 172.77586068 0.00000000 C 5 3 2 2.410429711016 172.76714427 0.00000000 C 6 4 1 2.410385452989 172.76127769 0.00000000 C 7 5 3 2.410501818963 172.78798766 0.00000000 C 8 6 4 2.410545805133 172.77722263 0.00000000 C 10 8 6 2.410472195214 172.75867941 0.00000000 C 9 7 5 2.410369607082 172.79076787 0.00000000 C 11 10 8 2.410469546727 172.77483232 0.00000000 C 12 9 7 2.410605259156 172.80757122 0.00000000 C 13 11 10 2.410413792445 172.78677615 0.00000000 C 14 12 9 2.410344941753 172.81164027 0.00000000 C 16 14 12 20.579510740966 144.17238088 0.00000000 C 17 16 14 2.410517590702 144.11019254 0.00000000 C 18 17 16 2.410458318464 172.78889017 0.00000000 C 17 16 14 2.410436288074 28.69166431 179.99993256 C 19 18 17 2.410415262616 172.78278770 0.00000000 C 20 17 16 2.410490795387 172.82306663 0.00000000 C 21 19 18 2.410514074114 172.76586222 0.00000000 C 22 20 17 2.410465662125 172.80448268 0.00000000 C 23 21 19 2.410486148459 172.76994966 0.00000000 C 24 22 20 2.410436333650 172.84773723 0.00000000 C 26 24 22 4.811479476274 169.23927710 0.00000000 C 25 23 21 2.410447915840 172.77113867 0.00000000 C 27 26 24 2.410523690255 169.24783761 0.00000000 C 28 25 23 2.410470279153 172.76059662 0.00000000 C 29 27 26 2.410375524915 172.86012699 0.00000000 C 30 28 25 2.410572588049 172.76467614 0.00000000 C 32 30 28 18.492396315033 147.52026517 0.00000000 C 33 32 30 2.410465319141 147.64890657 0.00000000 C 34 33 32 2.410512472892 172.81541950 0.00000000 C 33 32 30 2.410470209209 25.19940383 180.00001028 C 35 34 33 2.410417336684 172.86898348 0.00000000 C 36 33 32 2.410496118661 172.81122908 0.00000000 C 37 35 34 4.811457736406 169.22965181 0.00000000 C 38 36 33 2.410496843117 172.81399639 0.00000000 C 39 37 35 2.410514865964 169.23050815 0.00000000 C 40 38 36 2.410390364829 172.80006591 0.00000000 C 42 40 38 2.410554514942 172.79774205 0.00000000 C 41 39 37 2.410411875909 172.84826288 0.00000000 C 43 42 40 2.410465534111 172.76772814 0.00000000 C 44 41 39 2.410558779419 172.81403178 0.00000000 C 32 30 28 2.410462125224 172.78164974 0.00000000 C 46 44 41 2.410380488083 172.81083871 0.00000000 C 27 26 24 2.410409158553 3.58350716 180.00000000 C 39 37 35 2.410411218024 3.58971239 179.99999852 --------------------- BASIS SET INFORMATION --------------------- There are 1 groups of distinct atoms Group 1 Type C : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28C basis set group => 1 Atom 29C basis set group => 1 Atom 30C basis set group => 1 Atom 31C basis set group => 1 Atom 32C basis set group => 1 Atom 33C basis set group => 1 Atom 34C basis set group => 1 Atom 35C basis set group => 1 Atom 36C basis set group => 1 Atom 37C basis set group => 1 Atom 38C basis set group => 1 Atom 39C basis set group => 1 Atom 40C basis set group => 1 Atom 41C basis set group => 1 Atom 42C basis set group => 1 Atom 43C basis set group => 1 Atom 44C basis set group => 1 Atom 45C basis set group => 1 Atom 46C basis set group => 1 Atom 47C basis set group => 1 Atom 48C basis set group => 1 Atom 49C basis set group => 1 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 1 groups of distinct atoms Group 1 Type C : 8s3p3d contracted to 6s3p3d pattern {311111/111/111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28C basis set group => 1 Atom 29C basis set group => 1 Atom 30C basis set group => 1 Atom 31C basis set group => 1 Atom 32C basis set group => 1 Atom 33C basis set group => 1 Atom 34C basis set group => 1 Atom 35C basis set group => 1 Atom 36C basis set group => 1 Atom 37C basis set group => 1 Atom 38C basis set group => 1 Atom 39C basis set group => 1 Atom 40C basis set group => 1 Atom 41C basis set group => 1 Atom 42C basis set group => 1 Atom 43C basis set group => 1 Atom 44C basis set group => 1 Atom 45C basis set group => 1 Atom 46C basis set group => 1 Atom 47C basis set group => 1 Atom 48C basis set group => 1 Atom 49C basis set group => 1 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 950 Number of shells ... 450 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1500 # of shells in Aux-J ... 600 Maximum angular momentum in Aux-J ... 2 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 450 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 101475 Shell pairs after pre-screening ... 27336 Total number of primitive shell pairs ... 406550 Primitive shell pairs kept ... 66550 la=0 lb=0: 7800 shell pairs la=1 lb=0: 10818 shell pairs la=1 lb=1: 3868 shell pairs la=2 lb=0: 2650 shell pairs la=2 lb=1: 1950 shell pairs la=2 lb=2: 250 shell pairs Checking whether 4 symmetric matrices of dimension 950 fit in memory :Max Core in MB = 7500.00 MB in use = 42.56 MB left = 7457.44 MB needed = 13.79 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3013.061472469234 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.464e-11 Time for diagonalization ... 0.182 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 4.579e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.351 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 303098 Total number of batches ... 4750 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 88.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Functional kind .... Exchange Functional name .... Re-regularized SCAN exchange by Furness et al Functional family .... MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters .... 6 Parameter 0 _c1 = 6.670000e-01 : c1 parameter Parameter 1 _c2 = 8.000000e-01 : c2 parameter Parameter 2 _d = 1.240000e+00 : d parameter Parameter 3 _k1 = 6.500000e-02 : k1 parameter Parameter 4 _eta = 1.000000e-03 : eta parameter Parameter 5 _dp2 = 3.610000e-01 : dp2 parameter Functional kind .... Correlation Functional name .... Re-regularized SCAN correlation by Furness et al Functional family .... MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters .... 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter Gradients option PostSCFGGA .... off RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 1500 General Settings: Integral files IntName .... C50 Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 300 Basis Dimension Dim .... 950 Nuclear Repulsion ENuc .... 3013.0614724692 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-09 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 COSX micro iterations for RIJONX calc.... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 3.000e-16 Eh Primitive CutOff TCut .... 3.000e-16 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... All-Criteria Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-14 Eh Max Density Change TolMaxP .... 1.000e-14 RMS Density Change TolRMSP .... 1.000e-14 Orbital Gradient TolG .... 1.000e-09 Orbital Rotation angle TolX .... 1.000e-09 DIIS Error TolErr .... 1.000e-14 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: C50.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 1.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** Finished Guess after 11.6 sec Maximum memory used throughout the entire GUESS-calculation: 73.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -1903.5389177644433403 0.00e+00 6.27e-05 2.02e-04 2.38e-05 1.9 *** Restarting incremental Fock matrix formation *** 2 -1903.5389198590141859 -2.09e-06 1.59e-05 4.09e-05 2.39e-05 1.2 3 -1903.5389198899215444 -3.09e-08 1.33e-05 4.00e-05 1.36e-05 1.3 4 -1903.5389198704647242 1.95e-08 8.85e-06 2.22e-05 1.93e-05 1.4 5 -1903.5389199026644746 -3.22e-08 4.92e-06 2.97e-05 3.62e-06 1.2 6 -1903.5389198976085936 5.06e-09 3.65e-06 1.90e-05 6.07e-06 1.4 7 -1903.5389199046335307 -7.02e-09 1.64e-06 6.68e-06 1.32e-06 1.4 8 -1903.5389199037831531 8.50e-10 1.20e-06 5.03e-06 2.95e-06 1.4 9 -1903.5389199048327100 -1.05e-09 7.51e-07 3.28e-06 7.61e-07 1.5 10 -1903.5389199046544491 1.78e-10 5.37e-07 1.89e-06 1.49e-06 1.4 11 -1903.5389199048963746 -2.42e-10 2.85e-07 1.05e-06 1.88e-07 1.4 12 -1903.5389199048727278 2.36e-11 1.98e-07 6.29e-07 3.94e-07 1.5 13 -1903.5389199048963746 -2.36e-11 1.07e-07 3.58e-07 5.13e-08 1.5 14 -1903.5389199048991031 -2.73e-12 6.87e-08 2.52e-07 1.26e-07 1.6 15 -1903.5389199048945557 4.55e-12 5.66e-08 1.30e-07 2.61e-08 1.6 16 -1903.5389199048854607 9.09e-12 2.69e-08 8.51e-08 4.07e-08 1.7 17 -1903.5389199049109266 -2.55e-11 3.47e-08 6.09e-08 8.69e-09 1.7 18 -1903.5389199048872797 2.36e-11 1.83e-08 3.75e-08 1.47e-08 1.8 19 -1903.5389199048981936 -1.09e-11 1.37e-08 2.75e-08 5.83e-09 1.8 20 -1903.5389199049109266 -1.27e-11 1.08e-08 1.42e-08 7.50e-09 2.1 21 -1903.5389199049118361 -9.09e-13 3.25e-09 4.77e-09 1.15e-09 1.8 *** Restarting incremental Fock matrix formation *** 22 -1903.5389199048909177 2.09e-11 0.00e+00 0.00e+00 1.00e-09 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 23 -1903.5389199048909177 0.00e+00 0.00e+00 0.00e+00 1.00e-09 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 23 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C50.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1903.53891990489092 Eh -51797.92737 eV Components: Nuclear Repulsion : 3013.06147246923365 Eh 81989.57094 eV Electronic Energy : -4916.60039237412457 Eh -133787.49830 eV One Electron Energy: -8543.04366162509359 Eh -232468.03648 eV Two Electron Energy: 3626.44326925096948 Eh 98680.53818 eV Virial components: Potential Energy : -3799.21613205395897 Eh -103381.92679 eV Kinetic Energy : 1895.67721214906805 Eh 51583.99942 eV Virial Ratio : 2.00414717637868 DFT components: N(Alpha) : 149.999999577016 electrons N(Beta) : 149.999999577016 electrons N(Total) : 299.999999154032 electrons E(X) : -259.523775886769 Eh E(C) : -9.788077053816 Eh E(XC) : -269.311852940585 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 3.9197e-04 Tolerance : 1.0000e-14 Last Orbital Gradient ... 1.0000e-09 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.105077 -274.9731 1 2.0000 -10.105072 -274.9730 2 2.0000 -10.105050 -274.9724 3 2.0000 -10.105047 -274.9723 4 2.0000 -10.105041 -274.9721 5 2.0000 -10.105001 -274.9711 6 2.0000 -10.105001 -274.9711 7 2.0000 -10.104937 -274.9693 8 2.0000 -10.104937 -274.9693 9 2.0000 -10.104855 -274.9671 10 2.0000 -10.104855 -274.9671 11 2.0000 -10.104757 -274.9644 12 2.0000 -10.104756 -274.9644 13 2.0000 -10.104645 -274.9614 14 2.0000 -10.104643 -274.9613 15 2.0000 -10.104520 -274.9580 16 2.0000 -10.104519 -274.9579 17 2.0000 -10.104385 -274.9543 18 2.0000 -10.104384 -274.9543 19 2.0000 -10.104242 -274.9504 20 2.0000 -10.104242 -274.9504 21 2.0000 -10.104093 -274.9464 22 2.0000 -10.104093 -274.9463 23 2.0000 -10.103942 -274.9422 24 2.0000 -10.103940 -274.9422 25 2.0000 -10.103789 -274.9381 26 2.0000 -10.103787 -274.9380 27 2.0000 -10.103636 -274.9339 28 2.0000 -10.103636 -274.9339 29 2.0000 -10.103487 -274.9299 30 2.0000 -10.103487 -274.9299 31 2.0000 -10.103344 -274.9260 32 2.0000 -10.103343 -274.9259 33 2.0000 -10.103208 -274.9223 34 2.0000 -10.103207 -274.9222 35 2.0000 -10.103085 -274.9189 36 2.0000 -10.103083 -274.9189 37 2.0000 -10.102975 -274.9159 38 2.0000 -10.102974 -274.9159 39 2.0000 -10.102881 -274.9134 40 2.0000 -10.102881 -274.9134 41 2.0000 -10.102804 -274.9113 42 2.0000 -10.102804 -274.9113 43 2.0000 -10.102744 -274.9096 44 2.0000 -10.102744 -274.9096 45 2.0000 -10.102702 -274.9085 46 2.0000 -10.102701 -274.9085 47 2.0000 -10.102678 -274.9079 48 2.0000 -10.102673 -274.9077 49 2.0000 -10.102667 -274.9075 50 2.0000 -0.837960 -22.8021 51 2.0000 -0.837132 -22.7795 52 2.0000 -0.837122 -22.7792 53 2.0000 -0.834605 -22.7107 54 2.0000 -0.834603 -22.7107 55 2.0000 -0.830418 -22.5968 56 2.0000 -0.830415 -22.5967 57 2.0000 -0.824592 -22.4383 58 2.0000 -0.824592 -22.4383 59 2.0000 -0.817171 -22.2363 60 2.0000 -0.817169 -22.2363 61 2.0000 -0.808202 -21.9923 62 2.0000 -0.808201 -21.9923 63 2.0000 -0.797753 -21.7080 64 2.0000 -0.797748 -21.7078 65 2.0000 -0.785895 -21.3853 66 2.0000 -0.785893 -21.3852 67 2.0000 -0.772723 -21.0269 68 2.0000 -0.772722 -21.0268 69 2.0000 -0.758344 -20.6356 70 2.0000 -0.758344 -20.6356 71 2.0000 -0.742884 -20.2149 72 2.0000 -0.742880 -20.2148 73 2.0000 -0.726481 -19.7686 74 2.0000 -0.726479 -19.7685 75 2.0000 -0.709308 -19.3012 76 2.0000 -0.709301 -19.3011 77 2.0000 -0.691548 -18.8180 78 2.0000 -0.691544 -18.8179 79 2.0000 -0.673428 -18.3249 80 2.0000 -0.673427 -18.3249 81 2.0000 -0.655208 -17.8291 82 2.0000 -0.655204 -17.8290 83 2.0000 -0.637178 -17.3385 84 2.0000 -0.637175 -17.3384 85 2.0000 -0.619681 -16.8624 86 2.0000 -0.619678 -16.8623 87 2.0000 -0.603103 -16.4113 88 2.0000 -0.603101 -16.4112 89 2.0000 -0.587876 -15.9969 90 2.0000 -0.587876 -15.9969 91 2.0000 -0.574470 -15.6321 92 2.0000 -0.574470 -15.6321 93 2.0000 -0.563368 -15.3300 94 2.0000 -0.563368 -15.3300 95 2.0000 -0.555031 -15.1032 96 2.0000 -0.555031 -15.1032 97 2.0000 -0.549853 -14.9623 98 2.0000 -0.549847 -14.9621 99 2.0000 -0.548091 -14.9143 100 2.0000 -0.403534 -10.9807 101 2.0000 -0.403450 -10.9784 102 2.0000 -0.402179 -10.9438 103 2.0000 -0.402173 -10.9437 104 2.0000 -0.402099 -10.9417 105 2.0000 -0.402094 -10.9415 106 2.0000 -0.398097 -10.8328 107 2.0000 -0.398096 -10.8327 108 2.0000 -0.398036 -10.8311 109 2.0000 -0.398035 -10.8311 110 2.0000 -0.391298 -10.6477 111 2.0000 -0.391295 -10.6477 112 2.0000 -0.391268 -10.6469 113 2.0000 -0.391265 -10.6469 114 2.0000 -0.381790 -10.3890 115 2.0000 -0.381789 -10.3890 116 2.0000 -0.381776 -10.3886 117 2.0000 -0.381775 -10.3886 118 2.0000 -0.369607 -10.0575 119 2.0000 -0.369606 -10.0575 120 2.0000 -0.369537 -10.0556 121 2.0000 -0.369536 -10.0556 122 2.0000 -0.354725 -9.6525 123 2.0000 -0.354722 -9.6525 124 2.0000 -0.354587 -9.6488 125 2.0000 -0.354585 -9.6488 126 2.0000 -0.337154 -9.1744 127 2.0000 -0.337148 -9.1743 128 2.0000 -0.336941 -9.1686 129 2.0000 -0.336934 -9.1684 130 2.0000 -0.316909 -8.6235 131 2.0000 -0.316904 -8.6234 132 2.0000 -0.316614 -8.6155 133 2.0000 -0.316609 -8.6154 134 2.0000 -0.294014 -8.0005 135 2.0000 -0.294012 -8.0005 136 2.0000 -0.293639 -7.9903 137 2.0000 -0.293638 -7.9903 138 2.0000 -0.268505 -7.3064 139 2.0000 -0.268503 -7.3063 140 2.0000 -0.268064 -7.2944 141 2.0000 -0.268063 -7.2944 142 2.0000 -0.240424 -6.5423 143 2.0000 -0.240418 -6.5421 144 2.0000 -0.239948 -6.5293 145 2.0000 -0.239944 -6.5292 146 2.0000 -0.209823 -5.7096 147 2.0000 -0.209816 -5.7094 148 2.0000 -0.209370 -5.6972 149 2.0000 -0.209366 -5.6971 150 0.0000 -0.176772 -4.8102 151 0.0000 -0.176765 -4.8100 152 0.0000 -0.176448 -4.8014 153 0.0000 -0.176434 -4.8010 154 0.0000 -0.141364 -3.8467 155 0.0000 -0.141357 -3.8465 156 0.0000 -0.141325 -3.8456 157 0.0000 -0.141318 -3.8455 158 0.0000 -0.104240 -2.8365 159 0.0000 -0.104231 -2.8363 160 0.0000 -0.103721 -2.8224 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.000170 1 C : -0.000286 2 C : 0.000261 3 C : -0.000022 4 C : -0.000153 5 C : -0.000106 6 C : 0.000169 7 C : 0.000125 8 C : -0.000186 9 C : -0.000015 10 C : 0.000005 11 C : 0.000224 12 C : 0.000005 13 C : -0.000265 14 C : -0.000003 15 C : 0.000321 16 C : -0.000145 17 C : 0.000073 18 C : 0.000016 19 C : 0.000241 20 C : -0.000071 21 C : -0.000336 22 C : 0.000115 23 C : 0.000336 24 C : -0.000031 25 C : -0.000310 26 C : -0.000329 27 C : 0.000023 28 C : 0.000353 29 C : -0.000117 30 C : -0.000394 31 C : 0.000269 32 C : 0.000427 33 C : -0.000523 34 C : 0.000449 35 C : -0.000344 36 C : -0.000376 37 C : 0.000286 38 C : -0.000253 39 C : -0.000249 40 C : 0.000220 41 C : 0.000220 42 C : -0.000230 43 C : -0.000211 44 C : 0.000340 45 C : 0.000094 46 C : -0.000361 47 C : 0.000001 48 C : 0.000276 49 C : 0.000296 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.406697 s : 3.406697 pz : 0.985736 p : 2.551475 px : 0.581760 py : 0.983978 dz2 : 0.003276 d : 0.041658 dxz : 0.014162 dyz : 0.000115 dx2y2 : 0.009932 dxy : 0.014174 1 C s : 3.406925 s : 3.406925 pz : 0.985702 p : 2.551700 px : 0.594765 py : 0.971233 dz2 : 0.003275 d : 0.041660 dxz : 0.013717 dyz : 0.000562 dx2y2 : 0.010462 dxy : 0.013643 2 C s : 3.406612 s : 3.406612 pz : 0.985746 p : 2.551466 px : 0.619220 py : 0.946501 dz2 : 0.003276 d : 0.041660 dxz : 0.012855 dyz : 0.001424 dx2y2 : 0.011389 dxy : 0.012718 3 C s : 3.406752 s : 3.406752 pz : 0.985721 p : 2.551613 px : 0.581839 py : 0.984053 dz2 : 0.003276 d : 0.041658 dxz : 0.014164 dyz : 0.000113 dx2y2 : 0.009929 dxy : 0.014176 4 C s : 3.406802 s : 3.406802 pz : 0.985707 p : 2.551692 px : 0.654441 py : 0.911545 dz2 : 0.003276 d : 0.041658 dxz : 0.011630 dyz : 0.002648 dx2y2 : 0.012480 dxy : 0.011625 5 C s : 3.406686 s : 3.406686 pz : 0.985715 p : 2.551760 px : 0.594638 py : 0.971406 dz2 : 0.003275 d : 0.041660 dxz : 0.013723 dyz : 0.000556 dx2y2 : 0.010455 dxy : 0.013651 6 C s : 3.406654 s : 3.406654 pz : 0.985736 p : 2.551517 px : 0.697408 py : 0.868373 dz2 : 0.003276 d : 0.041660 dxz : 0.010124 dyz : 0.004155 dx2y2 : 0.013467 dxy : 0.010639 7 C s : 3.406594 s : 3.406594 pz : 0.985737 p : 2.551621 px : 0.619118 py : 0.946767 dz2 : 0.003275 d : 0.041660 dxz : 0.012863 dyz : 0.001415 dx2y2 : 0.011380 dxy : 0.012726 8 C s : 3.407121 s : 3.407121 pz : 0.985711 p : 2.551404 px : 0.745853 py : 0.819840 dz2 : 0.003276 d : 0.041662 dxz : 0.008431 dyz : 0.005849 dx2y2 : 0.014100 dxy : 0.010007 9 C s : 3.406540 s : 3.406540 pz : 0.985716 p : 2.551817 px : 0.654263 py : 0.911838 dz2 : 0.003275 d : 0.041658 dxz : 0.011640 dyz : 0.002638 dx2y2 : 0.012473 dxy : 0.011632 10 C s : 3.406675 s : 3.406675 pz : 0.985727 p : 2.551661 px : 0.697270 py : 0.868664 dz2 : 0.003275 d : 0.041659 dxz : 0.010132 dyz : 0.004146 dx2y2 : 0.013462 dxy : 0.010644 11 C s : 3.406902 s : 3.406902 pz : 0.985734 p : 2.551214 px : 0.796497 py : 0.768983 dz2 : 0.003276 d : 0.041660 dxz : 0.006658 dyz : 0.007620 dx2y2 : 0.014225 dxy : 0.009882 12 C s : 3.406857 s : 3.406857 pz : 0.985725 p : 2.551476 px : 0.745686 py : 0.820066 dz2 : 0.003276 d : 0.041661 dxz : 0.008438 dyz : 0.005841 dx2y2 : 0.014098 dxy : 0.010008 13 C s : 3.407447 s : 3.407447 pz : 0.985705 p : 2.551157 px : 0.846305 py : 0.719147 dz2 : 0.003276 d : 0.041660 dxz : 0.004918 dyz : 0.009360 dx2y2 : 0.013813 dxy : 0.010293 14 C s : 3.406827 s : 3.406827 pz : 0.985719 p : 2.551517 px : 0.796536 py : 0.769262 dz2 : 0.003276 d : 0.041659 dxz : 0.006662 dyz : 0.007616 dx2y2 : 0.014225 dxy : 0.009881 15 C s : 3.407179 s : 3.407179 pz : 0.985742 p : 2.550838 px : 0.892005 py : 0.673091 dz2 : 0.003276 d : 0.041662 dxz : 0.003321 dyz : 0.010957 dx2y2 : 0.012972 dxy : 0.011136 16 C s : 3.407194 s : 3.407194 pz : 0.985714 p : 2.551291 px : 0.846407 py : 0.719171 dz2 : 0.003276 d : 0.041660 dxz : 0.004916 dyz : 0.009362 dx2y2 : 0.013813 dxy : 0.010293 17 C s : 3.406845 s : 3.406845 pz : 0.985724 p : 2.551423 px : 0.796573 py : 0.769126 dz2 : 0.003276 d : 0.041660 dxz : 0.006659 dyz : 0.007619 dx2y2 : 0.014225 dxy : 0.009881 18 C s : 3.406789 s : 3.406789 pz : 0.985725 p : 2.551534 px : 0.745802 py : 0.820006 dz2 : 0.003276 d : 0.041662 dxz : 0.008435 dyz : 0.005844 dx2y2 : 0.014099 dxy : 0.010008 19 C s : 3.407046 s : 3.407046 pz : 0.985737 p : 2.551052 px : 0.892190 py : 0.673125 dz2 : 0.003276 d : 0.041662 dxz : 0.003316 dyz : 0.010962 dx2y2 : 0.012969 dxy : 0.011139 20 C s : 3.406653 s : 3.406653 pz : 0.985720 p : 2.551759 px : 0.697374 py : 0.868665 dz2 : 0.003275 d : 0.041660 dxz : 0.010131 dyz : 0.004148 dx2y2 : 0.013463 dxy : 0.010643 21 C s : 3.407461 s : 3.407461 pz : 0.985698 p : 2.551215 px : 0.931245 py : 0.634272 dz2 : 0.003276 d : 0.041660 dxz : 0.001956 dyz : 0.012322 dx2y2 : 0.011897 dxy : 0.012209 22 C s : 3.406538 s : 3.406538 pz : 0.985727 p : 2.551688 px : 0.654189 py : 0.911773 dz2 : 0.003276 d : 0.041658 dxz : 0.011638 dyz : 0.002639 dx2y2 : 0.012474 dxy : 0.011631 23 C s : 3.407281 s : 3.407281 pz : 0.985743 p : 2.550720 px : 0.960807 py : 0.604170 dz2 : 0.003276 d : 0.041663 dxz : 0.000922 dyz : 0.013357 dx2y2 : 0.010867 dxy : 0.013242 24 C s : 3.406704 s : 3.406704 pz : 0.985726 p : 2.551667 px : 0.619205 py : 0.946736 dz2 : 0.003275 d : 0.041659 dxz : 0.012862 dyz : 0.001417 dx2y2 : 0.011381 dxy : 0.012724 25 C s : 3.407661 s : 3.407661 pz : 0.985701 p : 2.550989 px : 0.979359 py : 0.585929 dz2 : 0.003276 d : 0.041660 dxz : 0.000276 dyz : 0.014002 dx2y2 : 0.010128 dxy : 0.013978 26 C s : 3.407793 s : 3.407793 pz : 0.985701 p : 2.550876 px : 0.979253 py : 0.585922 dz2 : 0.003276 d : 0.041661 dxz : 0.000280 dyz : 0.013998 dx2y2 : 0.010133 dxy : 0.013974 27 C s : 3.406533 s : 3.406533 pz : 0.985723 p : 2.551784 px : 0.594673 py : 0.971387 dz2 : 0.003275 d : 0.041660 dxz : 0.013722 dyz : 0.000556 dx2y2 : 0.010456 dxy : 0.013650 28 C s : 3.407422 s : 3.407422 pz : 0.985743 p : 2.550561 px : 0.960632 py : 0.604186 dz2 : 0.003276 d : 0.041663 dxz : 0.000927 dyz : 0.013351 dx2y2 : 0.010874 dxy : 0.013235 29 C s : 3.406701 s : 3.406701 pz : 0.985716 p : 2.551759 px : 0.581988 py : 0.984055 dz2 : 0.003276 d : 0.041657 dxz : 0.014164 dyz : 0.000113 dx2y2 : 0.009929 dxy : 0.014176 30 C s : 3.407690 s : 3.407690 pz : 0.985694 p : 2.551044 px : 0.931045 py : 0.634305 dz2 : 0.003276 d : 0.041660 dxz : 0.001963 dyz : 0.012315 dx2y2 : 0.011903 dxy : 0.012204 31 C s : 3.406488 s : 3.406488 pz : 0.985741 p : 2.551585 px : 0.581877 py : 0.983968 dz2 : 0.003276 d : 0.041658 dxz : 0.014161 dyz : 0.000116 dx2y2 : 0.009932 dxy : 0.014173 32 C s : 3.407145 s : 3.407145 pz : 0.985751 p : 2.550766 px : 0.891928 py : 0.673087 dz2 : 0.003276 d : 0.041662 dxz : 0.003323 dyz : 0.010955 dx2y2 : 0.012974 dxy : 0.011134 33 C s : 3.407822 s : 3.407822 pz : 0.985684 p : 2.551042 px : 0.930997 py : 0.634361 dz2 : 0.003276 d : 0.041660 dxz : 0.001965 dyz : 0.012313 dx2y2 : 0.011905 dxy : 0.012201 34 C s : 3.407411 s : 3.407411 pz : 0.985754 p : 2.550477 px : 0.960561 py : 0.604162 dz2 : 0.003276 d : 0.041662 dxz : 0.000929 dyz : 0.013349 dx2y2 : 0.010875 dxy : 0.013233 35 C s : 3.407525 s : 3.407525 pz : 0.985699 p : 2.551159 px : 0.846260 py : 0.719201 dz2 : 0.003276 d : 0.041659 dxz : 0.004920 dyz : 0.009358 dx2y2 : 0.013814 dxy : 0.010292 36 C s : 3.407702 s : 3.407702 pz : 0.985694 p : 2.551014 px : 0.979230 py : 0.586089 dz2 : 0.003276 d : 0.041661 dxz : 0.000281 dyz : 0.013997 dx2y2 : 0.010134 dxy : 0.013973 37 C s : 3.406915 s : 3.406915 pz : 0.985738 p : 2.551138 px : 0.796426 py : 0.768975 dz2 : 0.003276 d : 0.041660 dxz : 0.006659 dyz : 0.007619 dx2y2 : 0.014225 dxy : 0.009881 38 C s : 3.407570 s : 3.407570 pz : 0.985703 p : 2.551022 px : 0.979349 py : 0.585970 dz2 : 0.003276 d : 0.041661 dxz : 0.000276 dyz : 0.014002 dx2y2 : 0.010128 dxy : 0.013978 39 C s : 3.407308 s : 3.407308 pz : 0.985708 p : 2.551280 px : 0.745806 py : 0.819766 dz2 : 0.003276 d : 0.041661 dxz : 0.008430 dyz : 0.005849 dx2y2 : 0.014100 dxy : 0.010007 40 C s : 3.407427 s : 3.407427 pz : 0.985738 p : 2.550691 px : 0.960789 py : 0.604164 dz2 : 0.003276 d : 0.041662 dxz : 0.000922 dyz : 0.013356 dx2y2 : 0.010867 dxy : 0.013240 41 C s : 3.406727 s : 3.406727 pz : 0.985740 p : 2.551393 px : 0.697398 py : 0.868256 dz2 : 0.003276 d : 0.041660 dxz : 0.010121 dyz : 0.004158 dx2y2 : 0.013469 dxy : 0.010638 42 C s : 3.406889 s : 3.406889 pz : 0.985703 p : 2.551684 px : 0.654523 py : 0.911458 dz2 : 0.003276 d : 0.041657 dxz : 0.011627 dyz : 0.002651 dx2y2 : 0.012482 dxy : 0.011622 43 C s : 3.407440 s : 3.407440 pz : 0.985707 p : 2.551112 px : 0.931235 py : 0.634170 dz2 : 0.003276 d : 0.041660 dxz : 0.001956 dyz : 0.012322 dx2y2 : 0.011897 dxy : 0.012210 44 C s : 3.406556 s : 3.406556 pz : 0.985751 p : 2.551443 px : 0.619269 py : 0.946423 dz2 : 0.003276 d : 0.041660 dxz : 0.012852 dyz : 0.001427 dx2y2 : 0.011392 dxy : 0.012715 45 C s : 3.407062 s : 3.407062 pz : 0.985728 p : 2.551183 px : 0.892220 py : 0.673234 dz2 : 0.003276 d : 0.041661 dxz : 0.003317 dyz : 0.010962 dx2y2 : 0.012969 dxy : 0.011138 46 C s : 3.406901 s : 3.406901 pz : 0.985698 p : 2.551801 px : 0.594904 py : 0.971199 dz2 : 0.003275 d : 0.041659 dxz : 0.013715 dyz : 0.000564 dx2y2 : 0.010464 dxy : 0.013641 47 C s : 3.407022 s : 3.407022 pz : 0.985723 p : 2.551317 px : 0.846363 py : 0.719231 dz2 : 0.003276 d : 0.041660 dxz : 0.004918 dyz : 0.009361 dx2y2 : 0.013813 dxy : 0.010293 48 C s : 3.407142 s : 3.407142 pz : 0.985731 p : 2.550920 px : 0.985646 py : 0.579543 dz2 : 0.003276 d : 0.041663 dxz : 0.000057 dyz : 0.014221 dx2y2 : 0.009861 dxy : 0.014247 49 C s : 3.406938 s : 3.406938 pz : 0.985734 p : 2.551104 px : 0.985647 py : 0.579723 dz2 : 0.003276 d : 0.041662 dxz : 0.000057 dyz : 0.014221 dx2y2 : 0.009861 dxy : 0.014247 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.000017 1 C : -0.000019 2 C : 0.000017 3 C : 0.000003 4 C : -0.000005 5 C : -0.000005 6 C : 0.000013 7 C : 0.000008 8 C : -0.000014 9 C : 0.000005 10 C : 0.000005 11 C : 0.000015 12 C : -0.000001 13 C : -0.000016 14 C : 0.000004 15 C : 0.000013 16 C : -0.000007 17 C : 0.000007 18 C : -0.000000 19 C : 0.000009 20 C : -0.000000 21 C : -0.000019 22 C : 0.000013 23 C : 0.000014 24 C : 0.000001 25 C : -0.000017 26 C : -0.000019 27 C : 0.000001 28 C : 0.000014 29 C : 0.000000 30 C : -0.000024 31 C : 0.000022 32 C : 0.000018 33 C : -0.000033 34 C : 0.000022 35 C : -0.000022 36 C : -0.000025 37 C : 0.000018 38 C : -0.000017 39 C : -0.000019 40 C : 0.000011 41 C : 0.000016 42 C : -0.000010 43 C : -0.000014 44 C : 0.000021 45 C : 0.000002 46 C : -0.000022 47 C : -0.000001 48 C : 0.000008 49 C : 0.000012 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.871225 s : 2.871225 pz : 0.973568 p : 3.051503 px : 1.104370 py : 0.973565 dz2 : 0.006041 d : 0.077255 dxz : 0.026248 dyz : 0.000187 dx2y2 : 0.018188 dxy : 0.026590 1 C s : 2.871211 s : 2.871211 pz : 0.973558 p : 3.051544 px : 1.100226 py : 0.977759 dz2 : 0.006042 d : 0.077264 dxz : 0.025423 dyz : 0.001016 dx2y2 : 0.019241 dxy : 0.025543 2 C s : 2.871214 s : 2.871214 pz : 0.973569 p : 3.051507 px : 1.092196 py : 0.985741 dz2 : 0.006042 d : 0.077262 dxz : 0.023823 dyz : 0.002615 dx2y2 : 0.021076 dxy : 0.023707 3 C s : 2.871224 s : 2.871224 pz : 0.973564 p : 3.051517 px : 1.104392 py : 0.973561 dz2 : 0.006041 d : 0.077256 dxz : 0.026252 dyz : 0.000183 dx2y2 : 0.018183 dxy : 0.026597 4 C s : 2.871220 s : 2.871220 pz : 0.973562 p : 3.051528 px : 1.080796 py : 0.997170 dz2 : 0.006041 d : 0.077257 dxz : 0.021551 dyz : 0.004885 dx2y2 : 0.023238 dxy : 0.021542 5 C s : 2.871215 s : 2.871215 pz : 0.973562 p : 3.051528 px : 1.100284 py : 0.977682 dz2 : 0.006042 d : 0.077263 dxz : 0.025434 dyz : 0.001004 dx2y2 : 0.019226 dxy : 0.025557 6 C s : 2.871214 s : 2.871214 pz : 0.973566 p : 3.051511 px : 1.066766 py : 1.011179 dz2 : 0.006042 d : 0.077262 dxz : 0.018756 dyz : 0.007682 dx2y2 : 0.025191 dxy : 0.019592 7 C s : 2.871215 s : 2.871215 pz : 0.973568 p : 3.051514 px : 1.092278 py : 0.985668 dz2 : 0.006042 d : 0.077262 dxz : 0.023839 dyz : 0.002599 dx2y2 : 0.021059 dxy : 0.023724 8 C s : 2.871206 s : 2.871206 pz : 0.973559 p : 3.051543 px : 1.051009 py : 1.026975 dz2 : 0.006042 d : 0.077265 dxz : 0.015615 dyz : 0.010824 dx2y2 : 0.026445 dxy : 0.018338 9 C s : 2.871223 s : 2.871223 pz : 0.973565 p : 3.051515 px : 1.080883 py : 0.997067 dz2 : 0.006041 d : 0.077257 dxz : 0.021568 dyz : 0.004867 dx2y2 : 0.023223 dxy : 0.021557 10 C s : 2.871215 s : 2.871215 pz : 0.973565 p : 3.051519 px : 1.066851 py : 1.011103 dz2 : 0.006042 d : 0.077261 dxz : 0.018772 dyz : 0.007665 dx2y2 : 0.025182 dxy : 0.019601 11 C s : 2.871217 s : 2.871217 pz : 0.973567 p : 3.051510 px : 1.034490 py : 1.043453 dz2 : 0.006041 d : 0.077258 dxz : 0.012325 dyz : 0.014111 dx2y2 : 0.026691 dxy : 0.018089 12 C s : 2.871209 s : 2.871209 pz : 0.973563 p : 3.051528 px : 1.051071 py : 1.026894 dz2 : 0.006042 d : 0.077265 dxz : 0.015629 dyz : 0.010810 dx2y2 : 0.026442 dxy : 0.018342 13 C s : 2.871213 s : 2.871213 pz : 0.973559 p : 3.051546 px : 1.018320 py : 1.059668 dz2 : 0.006042 d : 0.077258 dxz : 0.009098 dyz : 0.017339 dx2y2 : 0.025876 dxy : 0.018903 14 C s : 2.871220 s : 2.871220 pz : 0.973565 p : 3.051518 px : 1.034530 py : 1.043423 dz2 : 0.006041 d : 0.077257 dxz : 0.012332 dyz : 0.014103 dx2y2 : 0.026692 dxy : 0.018088 15 C s : 2.871211 s : 2.871211 pz : 0.973565 p : 3.051516 px : 1.003424 py : 1.074526 dz2 : 0.006042 d : 0.077261 dxz : 0.006135 dyz : 0.020303 dx2y2 : 0.024207 dxy : 0.020574 16 C s : 2.871214 s : 2.871214 pz : 0.973562 p : 3.051534 px : 1.018291 py : 1.059681 dz2 : 0.006042 d : 0.077259 dxz : 0.009094 dyz : 0.017343 dx2y2 : 0.025875 dxy : 0.018905 17 C s : 2.871218 s : 2.871218 pz : 0.973565 p : 3.051517 px : 1.034504 py : 1.043448 dz2 : 0.006041 d : 0.077258 dxz : 0.012328 dyz : 0.014109 dx2y2 : 0.026691 dxy : 0.018089 18 C s : 2.871208 s : 2.871208 pz : 0.973563 p : 3.051526 px : 1.051045 py : 1.026919 dz2 : 0.006042 d : 0.077266 dxz : 0.015623 dyz : 0.010816 dx2y2 : 0.026444 dxy : 0.018340 19 C s : 2.871212 s : 2.871212 pz : 0.973564 p : 3.051518 px : 1.003380 py : 1.074573 dz2 : 0.006042 d : 0.077261 dxz : 0.006126 dyz : 0.020312 dx2y2 : 0.024201 dxy : 0.020580 20 C s : 2.871214 s : 2.871214 pz : 0.973563 p : 3.051524 px : 1.066837 py : 1.011125 dz2 : 0.006042 d : 0.077262 dxz : 0.018769 dyz : 0.007668 dx2y2 : 0.025184 dxy : 0.019599 21 C s : 2.871213 s : 2.871213 pz : 0.973557 p : 3.051549 px : 0.990757 py : 1.087235 dz2 : 0.006042 d : 0.077257 dxz : 0.003603 dyz : 0.022834 dx2y2 : 0.022080 dxy : 0.022699 22 C s : 2.871221 s : 2.871221 pz : 0.973568 p : 3.051508 px : 1.080871 py : 0.997069 dz2 : 0.006041 d : 0.077258 dxz : 0.021566 dyz : 0.004870 dx2y2 : 0.023226 dxy : 0.021555 23 C s : 2.871208 s : 2.871208 pz : 0.973567 p : 3.051517 px : 0.981081 py : 1.096869 dz2 : 0.006042 d : 0.077262 dxz : 0.001684 dyz : 0.024755 dx2y2 : 0.020041 dxy : 0.024741 24 C s : 2.871215 s : 2.871215 pz : 0.973566 p : 3.051522 px : 1.092264 py : 0.985693 dz2 : 0.006042 d : 0.077262 dxz : 0.023836 dyz : 0.002601 dx2y2 : 0.021061 dxy : 0.023721 25 C s : 2.871209 s : 2.871209 pz : 0.973555 p : 3.051551 px : 0.975121 py : 1.102875 dz2 : 0.006042 d : 0.077257 dxz : 0.000486 dyz : 0.025951 dx2y2 : 0.018577 dxy : 0.026201 26 C s : 2.871209 s : 2.871209 pz : 0.973555 p : 3.051553 px : 0.975159 py : 1.102840 dz2 : 0.006042 d : 0.077257 dxz : 0.000492 dyz : 0.025944 dx2y2 : 0.018586 dxy : 0.026192 27 C s : 2.871215 s : 2.871215 pz : 0.973564 p : 3.051520 px : 1.100281 py : 0.977676 dz2 : 0.006042 d : 0.077264 dxz : 0.025433 dyz : 0.001005 dx2y2 : 0.019228 dxy : 0.025557 28 C s : 2.871207 s : 2.871207 pz : 0.973567 p : 3.051518 px : 0.981139 py : 1.096812 dz2 : 0.006042 d : 0.077262 dxz : 0.001695 dyz : 0.024744 dx2y2 : 0.020054 dxy : 0.024727 29 C s : 2.871226 s : 2.871226 pz : 0.973563 p : 3.051520 px : 1.104389 py : 0.973567 dz2 : 0.006041 d : 0.077254 dxz : 0.026251 dyz : 0.000183 dx2y2 : 0.018182 dxy : 0.026596 30 C s : 2.871212 s : 2.871212 pz : 0.973555 p : 3.051556 px : 0.990824 py : 1.087177 dz2 : 0.006042 d : 0.077256 dxz : 0.003615 dyz : 0.022822 dx2y2 : 0.022091 dxy : 0.022687 31 C s : 2.871226 s : 2.871226 pz : 0.973570 p : 3.051496 px : 1.104368 py : 0.973558 dz2 : 0.006041 d : 0.077256 dxz : 0.026247 dyz : 0.000188 dx2y2 : 0.018189 dxy : 0.026591 32 C s : 2.871212 s : 2.871212 pz : 0.973568 p : 3.051510 px : 1.003437 py : 1.074505 dz2 : 0.006042 d : 0.077260 dxz : 0.006139 dyz : 0.020299 dx2y2 : 0.024210 dxy : 0.020571 33 C s : 2.871214 s : 2.871214 pz : 0.973554 p : 3.051564 px : 0.990859 py : 1.087151 dz2 : 0.006042 d : 0.077255 dxz : 0.003619 dyz : 0.022817 dx2y2 : 0.022095 dxy : 0.022682 34 C s : 2.871210 s : 2.871210 pz : 0.973570 p : 3.051508 px : 0.981147 py : 1.096791 dz2 : 0.006041 d : 0.077259 dxz : 0.001698 dyz : 0.024740 dx2y2 : 0.020058 dxy : 0.024722 35 C s : 2.871214 s : 2.871214 pz : 0.973557 p : 3.051552 px : 1.018345 py : 1.059650 dz2 : 0.006042 d : 0.077256 dxz : 0.009101 dyz : 0.017335 dx2y2 : 0.025877 dxy : 0.018902 36 C s : 2.871208 s : 2.871208 pz : 0.973553 p : 3.051558 px : 0.975173 py : 1.102833 dz2 : 0.006042 d : 0.077258 dxz : 0.000495 dyz : 0.025943 dx2y2 : 0.018589 dxy : 0.026190 37 C s : 2.871219 s : 2.871219 pz : 0.973568 p : 3.051506 px : 1.034494 py : 1.043444 dz2 : 0.006041 d : 0.077257 dxz : 0.012327 dyz : 0.014109 dx2y2 : 0.026691 dxy : 0.018089 38 C s : 2.871209 s : 2.871209 pz : 0.973555 p : 3.051549 px : 0.975120 py : 1.102875 dz2 : 0.006042 d : 0.077258 dxz : 0.000486 dyz : 0.025951 dx2y2 : 0.018578 dxy : 0.026201 39 C s : 2.871207 s : 2.871207 pz : 0.973558 p : 3.051549 px : 1.051006 py : 1.026985 dz2 : 0.006042 d : 0.077263 dxz : 0.015614 dyz : 0.010826 dx2y2 : 0.026444 dxy : 0.018338 40 C s : 2.871210 s : 2.871210 pz : 0.973568 p : 3.051519 px : 0.981092 py : 1.096860 dz2 : 0.006041 d : 0.077260 dxz : 0.001685 dyz : 0.024753 dx2y2 : 0.020042 dxy : 0.024739 41 C s : 2.871215 s : 2.871215 pz : 0.973568 p : 3.051508 px : 1.066736 py : 1.011204 dz2 : 0.006041 d : 0.077261 dxz : 0.018750 dyz : 0.007687 dx2y2 : 0.025194 dxy : 0.019589 42 C s : 2.871222 s : 2.871222 pz : 0.973561 p : 3.051533 px : 1.080765 py : 0.997207 dz2 : 0.006041 d : 0.077255 dxz : 0.021544 dyz : 0.004891 dx2y2 : 0.023242 dxy : 0.021536 43 C s : 2.871215 s : 2.871215 pz : 0.973558 p : 3.051543 px : 0.990751 py : 1.087233 dz2 : 0.006042 d : 0.077256 dxz : 0.003603 dyz : 0.022834 dx2y2 : 0.022080 dxy : 0.022698 44 C s : 2.871216 s : 2.871216 pz : 0.973572 p : 3.051501 px : 1.092167 py : 0.985762 dz2 : 0.006041 d : 0.077262 dxz : 0.023818 dyz : 0.002620 dx2y2 : 0.021082 dxy : 0.023701 45 C s : 2.871213 s : 2.871213 pz : 0.973564 p : 3.051524 px : 1.003391 py : 1.074569 dz2 : 0.006042 d : 0.077260 dxz : 0.006127 dyz : 0.020311 dx2y2 : 0.024202 dxy : 0.020580 46 C s : 2.871214 s : 2.871214 pz : 0.973558 p : 3.051546 px : 1.100210 py : 0.977778 dz2 : 0.006042 d : 0.077262 dxz : 0.025419 dyz : 0.001019 dx2y2 : 0.019244 dxy : 0.025539 47 C s : 2.871215 s : 2.871215 pz : 0.973563 p : 3.051527 px : 1.018299 py : 1.059665 dz2 : 0.006042 d : 0.077259 dxz : 0.009097 dyz : 0.017340 dx2y2 : 0.025876 dxy : 0.018904 48 C s : 2.871209 s : 2.871209 pz : 0.973561 p : 3.051521 px : 0.973042 py : 1.104919 dz2 : 0.006042 d : 0.077262 dxz : 0.000080 dyz : 0.026359 dx2y2 : 0.018050 dxy : 0.026732 49 C s : 2.871211 s : 2.871211 pz : 0.973561 p : 3.051516 px : 0.973036 py : 1.104918 dz2 : 0.006042 d : 0.077261 dxz : 0.000080 dyz : 0.026358 dx2y2 : 0.018050 dxy : 0.026732 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 5.9998 6.0000 0.0002 3.4561 3.4561 -0.0000 1 C 6.0003 6.0000 -0.0003 3.4559 3.4559 0.0000 2 C 5.9997 6.0000 0.0003 3.4562 3.4562 0.0000 3 C 6.0000 6.0000 -0.0000 3.4562 3.4562 -0.0000 4 C 6.0002 6.0000 -0.0002 3.4561 3.4561 -0.0000 5 C 6.0001 6.0000 -0.0001 3.4564 3.4564 -0.0000 6 C 5.9998 6.0000 0.0002 3.4560 3.4560 0.0000 7 C 5.9999 6.0000 0.0001 3.4566 3.4566 0.0000 8 C 6.0002 6.0000 -0.0002 3.4553 3.4553 0.0000 9 C 6.0000 6.0000 -0.0000 3.4566 3.4566 -0.0000 10 C 6.0000 6.0000 0.0000 3.4564 3.4564 -0.0000 11 C 5.9998 6.0000 0.0002 3.4551 3.4551 0.0000 12 C 6.0000 6.0000 0.0000 3.4559 3.4559 -0.0000 13 C 6.0003 6.0000 -0.0003 3.4544 3.4544 0.0000 14 C 6.0000 6.0000 -0.0000 3.4557 3.4557 0.0000 15 C 5.9997 6.0000 0.0003 3.4541 3.4541 0.0000 16 C 6.0001 6.0000 -0.0001 3.4550 3.4550 0.0000 17 C 5.9999 6.0000 0.0001 3.4556 3.4556 0.0000 18 C 6.0000 6.0000 0.0000 3.4560 3.4560 -0.0000 19 C 5.9998 6.0000 0.0002 3.4547 3.4547 0.0000 20 C 6.0001 6.0000 -0.0001 3.4564 3.4564 0.0000 21 C 6.0003 6.0000 -0.0003 3.4542 3.4542 0.0000 22 C 5.9999 6.0000 0.0001 3.4565 3.4565 -0.0000 23 C 5.9997 6.0000 0.0003 3.4540 3.4540 0.0000 24 C 6.0000 6.0000 -0.0000 3.4565 3.4565 0.0000 25 C 6.0003 6.0000 -0.0003 3.4537 3.4537 0.0000 26 C 6.0003 6.0000 -0.0003 3.4534 3.4534 0.0000 27 C 6.0000 6.0000 0.0000 3.4566 3.4566 0.0000 28 C 5.9996 6.0000 0.0004 3.4535 3.4535 0.0000 29 C 6.0001 6.0000 -0.0001 3.4565 3.4565 0.0000 30 C 6.0004 6.0000 -0.0004 3.4535 3.4535 -0.0000 31 C 5.9997 6.0000 0.0003 3.4565 3.4565 0.0000 32 C 5.9996 6.0000 0.0004 3.4540 3.4540 0.0000 33 C 6.0005 6.0000 -0.0005 3.4533 3.4533 0.0000 34 C 5.9996 6.0000 0.0004 3.4535 3.4535 0.0000 35 C 6.0003 6.0000 -0.0003 3.4542 3.4542 0.0000 36 C 6.0004 6.0000 -0.0004 3.4536 3.4536 0.0000 37 C 5.9997 6.0000 0.0003 3.4548 3.4548 0.0000 38 C 6.0003 6.0000 -0.0003 3.4539 3.4539 0.0000 39 C 6.0002 6.0000 -0.0002 3.4549 3.4549 0.0000 40 C 5.9998 6.0000 0.0002 3.4538 3.4538 0.0000 41 C 5.9998 6.0000 0.0002 3.4557 3.4557 0.0000 42 C 6.0002 6.0000 -0.0002 3.4559 3.4559 0.0000 43 C 6.0002 6.0000 -0.0002 3.4541 3.4541 0.0000 44 C 5.9997 6.0000 0.0003 3.4563 3.4563 -0.0000 45 C 5.9999 6.0000 0.0001 3.4548 3.4548 0.0000 46 C 6.0004 6.0000 -0.0004 3.4561 3.4561 -0.0000 47 C 6.0000 6.0000 0.0000 3.4553 3.4553 0.0000 48 C 5.9997 6.0000 0.0003 3.4540 3.4540 0.0000 49 C 5.9997 6.0000 0.0003 3.4545 3.4545 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.7922 B( 0-C , 2-C ) : -0.2931 B( 0-C , 3-C ) : 1.7924 B( 0-C , 4-C ) : 0.1039 B( 0-C , 5-C ) : -0.2931 B( 0-C , 7-C ) : 0.1040 B( 1-C , 2-C ) : 1.7924 B( 1-C , 3-C ) : -0.2932 B( 1-C , 4-C ) : -0.2933 B( 1-C , 5-C ) : 0.1039 B( 1-C , 6-C ) : 0.1040 B( 2-C , 3-C ) : 0.1040 B( 2-C , 4-C ) : 1.7923 B( 2-C , 6-C ) : -0.2931 B( 2-C , 8-C ) : 0.1038 B( 3-C , 5-C ) : 1.7923 B( 3-C , 7-C ) : -0.2931 B( 3-C , 9-C ) : 0.1038 B( 4-C , 6-C ) : 1.7925 B( 4-C , 8-C ) : -0.2933 B( 4-C , 11-C ) : 0.1041 B( 5-C , 7-C ) : 1.7926 B( 5-C , 9-C ) : -0.2932 B( 5-C , 10-C ) : 0.1040 B( 6-C , 8-C ) : 1.7922 B( 6-C , 11-C ) : -0.2933 B( 6-C , 13-C ) : 0.1039 B( 7-C , 9-C ) : 1.7925 B( 7-C , 10-C ) : -0.2930 B( 7-C , 12-C ) : 0.1038 B( 8-C , 11-C ) : 1.7921 B( 8-C , 13-C ) : -0.2934 B( 8-C , 15-C ) : 0.1042 B( 9-C , 10-C ) : 1.7926 B( 9-C , 12-C ) : -0.2932 B( 9-C , 14-C ) : 0.1041 B( 10-C , 12-C ) : 1.7923 B( 10-C , 14-C ) : -0.2933 B( 10-C , 47-C ) : 0.1039 B( 11-C , 13-C ) : 1.7918 B( 11-C , 15-C ) : -0.2935 B( 11-C , 30-C ) : 0.1041 B( 12-C , 14-C ) : 1.7923 B( 12-C , 45-C ) : 0.1041 B( 12-C , 47-C ) : -0.2932 B( 13-C , 15-C ) : 1.7917 B( 13-C , 28-C ) : 0.1043 B( 13-C , 30-C ) : -0.2937 B( 14-C , 43-C ) : 0.1040 B( 14-C , 45-C ) : -0.2934 B( 14-C , 47-C ) : 1.7921 B( 15-C , 26-C ) : 0.1041 B( 15-C , 28-C ) : -0.2935 B( 15-C , 30-C ) : 1.7915 B( 16-C , 17-C ) : 1.7921 B( 16-C , 18-C ) : -0.2933 B( 16-C , 19-C ) : 1.7918 B( 16-C , 20-C ) : 0.1040 B( 16-C , 21-C ) : -0.2935 B( 16-C , 23-C ) : 0.1041 B( 17-C , 18-C ) : 1.7922 B( 17-C , 19-C ) : -0.2934 B( 17-C , 20-C ) : -0.2932 B( 17-C , 21-C ) : 0.1041 B( 17-C , 22-C ) : 0.1039 B( 18-C , 19-C ) : 0.1040 B( 18-C , 20-C ) : 1.7925 B( 18-C , 22-C ) : -0.2931 B( 18-C , 24-C ) : 0.1039 B( 19-C , 21-C ) : 1.7918 B( 19-C , 23-C ) : -0.2934 B( 19-C , 25-C ) : 0.1042 B( 20-C , 22-C ) : 1.7925 B( 20-C , 24-C ) : -0.2931 B( 20-C , 27-C ) : 0.1039 B( 21-C , 23-C ) : 1.7916 B( 21-C , 25-C ) : -0.2938 B( 21-C , 48-C ) : 0.1042 B( 22-C , 24-C ) : 1.7925 B( 22-C , 27-C ) : -0.2931 B( 22-C , 29-C ) : 0.1039 B( 23-C , 25-C ) : 1.7915 B( 23-C , 26-C ) : 0.1042 B( 23-C , 48-C ) : -0.2936 B( 24-C , 27-C ) : 1.7925 B( 24-C , 29-C ) : -0.2930 B( 24-C , 31-C ) : 0.1038 B( 25-C , 26-C ) : -0.2937 B( 25-C , 28-C ) : 0.1041 B( 25-C , 48-C ) : 1.7916 B( 26-C , 28-C ) : 1.7912 B( 26-C , 30-C ) : -0.2939 B( 26-C , 48-C ) : 1.7916 B( 27-C , 29-C ) : 1.7926 B( 27-C , 31-C ) : -0.2930 B( 27-C , 46-C ) : 0.1039 B( 28-C , 30-C ) : 1.7915 B( 28-C , 48-C ) : -0.2937 B( 29-C , 31-C ) : 1.7925 B( 29-C , 44-C ) : 0.1038 B( 29-C , 46-C ) : -0.2932 B( 30-C , 48-C ) : 0.1044 B( 31-C , 42-C ) : 0.1040 B( 31-C , 44-C ) : -0.2930 B( 31-C , 46-C ) : 1.7925 B( 32-C , 33-C ) : 1.7915 B( 32-C , 34-C ) : -0.2935 B( 32-C , 35-C ) : 1.7915 B( 32-C , 36-C ) : 0.1043 B( 32-C , 37-C ) : -0.2935 B( 32-C , 39-C ) : 0.1040 B( 33-C , 34-C ) : 1.7913 B( 33-C , 35-C ) : -0.2937 B( 33-C , 36-C ) : -0.2940 B( 33-C , 37-C ) : 0.1043 B( 33-C , 49-C ) : 0.1042 B( 34-C , 35-C ) : 0.1041 B( 34-C , 36-C ) : 1.7914 B( 34-C , 38-C ) : 0.1042 B( 34-C , 49-C ) : -0.2936 B( 35-C , 37-C ) : 1.7919 B( 35-C , 39-C ) : -0.2935 B( 35-C , 41-C ) : 0.1041 B( 36-C , 38-C ) : -0.2936 B( 36-C , 40-C ) : 0.1041 B( 36-C , 49-C ) : 1.7917 B( 37-C , 39-C ) : 1.7918 B( 37-C , 41-C ) : -0.2934 B( 37-C , 42-C ) : 0.1040 B( 38-C , 40-C ) : 1.7914 B( 38-C , 43-C ) : -0.2938 B( 38-C , 45-C ) : 0.1041 B( 38-C , 49-C ) : 1.7918 B( 39-C , 41-C ) : 1.7921 B( 39-C , 42-C ) : -0.2933 B( 39-C , 44-C ) : 0.1040 B( 40-C , 43-C ) : 1.7916 B( 40-C , 45-C ) : -0.2935 B( 40-C , 47-C ) : 0.1042 B( 40-C , 49-C ) : -0.2936 B( 41-C , 42-C ) : 1.7923 B( 41-C , 44-C ) : -0.2931 B( 41-C , 46-C ) : 0.1039 B( 42-C , 44-C ) : 1.7924 B( 42-C , 46-C ) : -0.2933 B( 43-C , 45-C ) : 1.7917 B( 43-C , 47-C ) : -0.2934 B( 43-C , 49-C ) : 0.1043 B( 44-C , 46-C ) : 1.7924 B( 45-C , 47-C ) : 1.7920 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 48 sec Total time .... 48.037 sec Sum of individual times .... 46.222 sec ( 96.2%) SCF preparation .... 11.308 sec ( 23.5%) Fock matrix formation .... 12.890 sec ( 26.8%) Startup .... 0.612 sec ( 4.7% of F) Split-RI-J .... 4.006 sec ( 31.1% of F) XC integration .... 4.152 sec ( 32.2% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.325 sec ( 7.8% of XC) Density eval. .... 0.621 sec ( 15.0% of XC) XC-Functional eval. .... 0.158 sec ( 3.8% of XC) XC-Potential eval. .... 0.495 sec ( 11.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 2.287 sec ( 4.8%) Total Energy calculation .... 1.667 sec ( 3.5%) Population analysis .... 0.698 sec ( 1.5%) Orbital Transformation .... 0.482 sec ( 1.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.578 sec ( 1.2%) SOSCF solution .... 16.311 sec ( 34.0%) Finished LeanSCF after 48.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 62.1 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO 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 ... YES ( 50 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (50 nuclei) ----------------------- MaxCore ... 7500 MB Number of batches ... 1 BATCH 0: Atoms 0 - 49 (150 perturbations) => H(core) and overlap derivative integrals ... done ( 5.2 sec) => Making and storing internal U-coefficients ... done ( 0.1 sec) => RI-J derivative integrals ... done ( 15.8 sec) => RI-J response operators ... done ( 4.5 sec) => XC derivative integrals ... done ( 34.7 sec) => XC response operators ... done ( 12.5 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 81.2 sec geometrical perturbations done ( 81.2 sec) Property integrals calculated in 81.4 sec Maximum memory used throughout the entire PROPINT-calculation: 2672.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The R2SCAN3C composite method is recognized Using three-body term ABC Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.019112138 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002604608 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1903.555427434945 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.000000 -0.000000 0.000000 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 150 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 150 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (C50.grid_cpscf.tmp) Recalculating density on grid ... (C50.grho_cpscf0.tmp) done Calculating the xc-kernel ... (C50.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 950 Dimension of the CPSCF-problem ... 120000 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 3.0e-06 Number of perturbations ... 150 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.5384e+00 ( 46.8 sec 0/150 done) ITERATION 1: ||err||_max = 4.0376e-01 ( 45.7 sec 0/150 done) ITERATION 2: ||err||_max = 1.8614e-01 ( 48.9 sec 0/150 done) ITERATION 3: ||err||_max = 8.8242e-02 ( 44.7 sec 0/150 done) ITERATION 4: ||err||_max = 4.9545e-02 ( 44.9 sec 0/150 done) ITERATION 5: ||err||_max = 2.6646e-02 ( 47.6 sec 0/150 done) ITERATION 6: ||err||_max = 1.1039e-02 ( 44.5 sec 0/150 done) ITERATION 7: ||err||_max = 5.5050e-03 ( 44.9 sec 0/150 done) ITERATION 8: ||err||_max = 3.4874e-03 ( 45.4 sec 3/150 done) ITERATION 9: ||err||_max = 2.1821e-03 ( 44.7 sec 50/150 done) ITERATION 10: ||err||_max = 9.1206e-04 ( 29.7 sec 50/150 done) ITERATION 11: ||err||_max = 3.6704e-04 ( 29.9 sec 50/150 done) ITERATION 12: ||err||_max = 2.2967e-04 ( 29.5 sec 50/150 done) ITERATION 13: ||err||_max = 8.7681e-05 ( 29.6 sec 50/150 done) ITERATION 14: ||err||_max = 3.8895e-05 ( 29.6 sec 50/150 done) ITERATION 15: ||err||_max = 2.0001e-05 ( 29.6 sec 50/150 done) ITERATION 16: ||err||_max = 1.0092e-05 ( 29.4 sec 56/150 done) ITERATION 17: ||err||_max = 3.3769e-06 ( 27.7 sec 140/150 done) ITERATION 18: ||err||_max = 1.7159e-06 ( 3.3 sec 150/150 done) CP-SCF equations solved in 697.8 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 2263.9 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C50.gbw Number of atoms ... 50 Number of basis functions ... 950 Max core memory ... 7500 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 ... 0.000000 -0.000000 0.000000 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 ... YES IR spectrum ... YES 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 : -1903.5389199048909177 Eh Basis : AO X Y Z Electronic contribution: -0.000070419 0.000021338 0.000000001 Nuclear contribution : -0.000000000 -0.000000000 0.000000000 ----------------------------------------- Total Dipole Moment : -0.000070419 0.000021338 0.000000001 ----------------------------------------- Magnitude (a.u.) : 0.000073581 Magnitude (Debye) : 0.000187027 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.000546 0.000543 0.000272 Rotational constants in MHz : 16.354159 16.272489 8.156611 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000012 0.000073 0.000000 x,y,z [Debye]: 0.000030 0.000185 0.000000 Dipole moment calculation done in 0.1 sec ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.8 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 3.9 sec) => RI-J Hessian ... done ( 6.9 sec) => XC-Hessian ... done ( 3.7 sec) => Van der Waals-Hessian ... done ( 0.2 sec) => GCP-Hessian ... done ( 0.3 sec) => Explicit contributions done Dipole derivatives ... done ( 0.2 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 8.71 cm**-1 7: 8.97 cm**-1 8: 10.09 cm**-1 9: 10.10 cm**-1 10: 23.10 cm**-1 11: 23.17 cm**-1 12: 23.98 cm**-1 13: 24.00 cm**-1 14: 42.84 cm**-1 15: 42.90 cm**-1 16: 44.54 cm**-1 17: 44.65 cm**-1 18: 68.20 cm**-1 19: 68.48 cm**-1 20: 70.33 cm**-1 21: 70.61 cm**-1 22: 98.79 cm**-1 23: 98.85 cm**-1 24: 101.17 cm**-1 25: 101.20 cm**-1 26: 133.19 cm**-1 27: 133.96 cm**-1 28: 136.07 cm**-1 29: 136.08 cm**-1 30: 169.09 cm**-1 31: 171.53 cm**-1 32: 171.86 cm**-1 33: 173.81 cm**-1 34: 174.73 cm**-1 35: 211.99 cm**-1 36: 212.07 cm**-1 37: 214.45 cm**-1 38: 214.83 cm**-1 39: 237.85 cm**-1 40: 238.43 cm**-1 41: 252.92 cm**-1 42: 253.54 cm**-1 43: 255.30 cm**-1 44: 256.32 cm**-1 45: 293.68 cm**-1 46: 293.88 cm**-1 47: 296.27 cm**-1 48: 296.29 cm**-1 49: 332.07 cm**-1 50: 332.16 cm**-1 51: 334.45 cm**-1 52: 334.54 cm**-1 53: 366.68 cm**-1 54: 366.80 cm**-1 55: 368.92 cm**-1 56: 369.04 cm**-1 57: 375.35 cm**-1 58: 375.39 cm**-1 59: 396.84 cm**-1 60: 397.04 cm**-1 61: 399.06 cm**-1 62: 399.09 cm**-1 63: 421.61 cm**-1 64: 422.29 cm**-1 65: 423.54 cm**-1 66: 424.68 cm**-1 67: 441.63 cm**-1 68: 441.72 cm**-1 69: 443.78 cm**-1 70: 444.23 cm**-1 71: 450.82 cm**-1 72: 456.14 cm**-1 73: 456.56 cm**-1 74: 458.49 cm**-1 75: 459.63 cm**-1 76: 462.52 cm**-1 77: 466.01 cm**-1 78: 466.59 cm**-1 79: 467.06 cm**-1 80: 467.34 cm**-1 81: 469.81 cm**-1 82: 469.84 cm**-1 83: 472.87 cm**-1 84: 472.91 cm**-1 85: 472.97 cm**-1 86: 473.02 cm**-1 87: 475.66 cm**-1 88: 475.72 cm**-1 89: 476.25 cm**-1 90: 476.46 cm**-1 91: 476.56 cm**-1 92: 477.00 cm**-1 93: 477.01 cm**-1 94: 477.04 cm**-1 95: 477.04 cm**-1 96: 481.39 cm**-1 97: 481.76 cm**-1 98: 484.21 cm**-1 99: 484.34 cm**-1 100: 484.93 cm**-1 101: 485.25 cm**-1 102: 485.91 cm**-1 103: 485.93 cm**-1 104: 486.63 cm**-1 105: 486.63 cm**-1 106: 528.56 cm**-1 107: 528.58 cm**-1 108: 685.11 cm**-1 109: 685.12 cm**-1 110: 840.91 cm**-1 111: 840.96 cm**-1 112: 994.03 cm**-1 113: 994.10 cm**-1 114: 1143.12 cm**-1 115: 1143.27 cm**-1 116: 1287.16 cm**-1 117: 1287.38 cm**-1 118: 1425.32 cm**-1 119: 1425.37 cm**-1 120: 1556.41 cm**-1 121: 1556.59 cm**-1 122: 1636.56 cm**-1 123: 1637.05 cm**-1 124: 1679.79 cm**-1 125: 1679.81 cm**-1 126: 1794.24 cm**-1 127: 1794.33 cm**-1 128: 1898.82 cm**-1 129: 1898.95 cm**-1 130: 1946.19 cm**-1 131: 1946.61 cm**-1 132: 1992.46 cm**-1 133: 1992.47 cm**-1 134: 2073.68 cm**-1 135: 2073.84 cm**-1 136: 2102.79 cm**-1 137: 2102.92 cm**-1 138: 2141.31 cm**-1 139: 2141.34 cm**-1 140: 2188.67 cm**-1 141: 2188.72 cm**-1 142: 2193.26 cm**-1 143: 2193.57 cm**-1 144: 2227.81 cm**-1 145: 2227.87 cm**-1 146: 2230.84 cm**-1 147: 2231.03 cm**-1 148: 2241.71 cm**-1 149: 2241.79 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 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0.169757 0.138773 0.143219 110 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 111 -0.109944 -0.083095 -0.086217 0.104914 0.134954 0.021064 112 -0.120634 -0.084600 -0.090713 0.113866 0.143888 0.026153 113 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 114 -0.020761 -0.011813 -0.016769 -0.020139 0.018526 -0.016977 115 0.147341 0.116080 0.123625 0.168829 -0.132788 0.148804 116 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 117 0.010218 0.155093 0.147604 -0.036635 -0.126976 0.085935 118 0.013220 0.128527 0.122356 -0.032301 -0.107400 0.068753 119 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 120 0.045814 -0.013674 0.049445 0.012920 -0.049488 0.001743 121 -0.182501 0.039823 -0.192429 -0.057028 0.193358 -0.016763 122 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 123 0.123832 -0.116226 -0.155226 -0.060695 0.036925 -0.163490 124 0.075920 -0.077187 -0.099695 -0.037312 0.026412 -0.103645 125 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 126 -0.184472 -0.024146 0.097873 0.145407 0.091150 0.155126 127 -0.087655 -0.007389 0.047624 0.068175 0.040776 0.074821 128 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 129 -0.029365 0.064337 -0.070446 0.028538 0.055980 0.047593 130 0.083346 -0.159108 0.180821 -0.068521 -0.146675 -0.115680 131 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 132 0.110062 0.167115 0.005536 -0.179181 -0.181390 -0.054038 133 0.039173 0.052521 0.000446 -0.058828 -0.058651 -0.020172 134 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 135 -0.040645 -0.082900 0.053484 -0.084282 -0.011811 -0.095628 136 0.067330 0.154482 -0.100531 0.152496 0.026794 0.174076 137 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 138 0.055092 -0.199292 -0.113767 0.145270 0.174707 -0.086847 139 0.006943 -0.039367 -0.020858 0.028792 0.034779 -0.014429 140 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 141 0.112418 0.025444 0.006277 0.118968 -0.068663 0.095155 142 -0.153681 -0.041014 -0.006208 -0.164940 0.091519 -0.134027 143 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 144 -0.003564 0.000103 -0.001592 0.000130 -0.002515 -0.000065 145 -0.000096 0.186612 0.000828 0.213527 -0.004174 -0.202167 146 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 147 0.003572 -0.000109 0.001600 -0.000141 -0.002512 -0.000073 148 0.000153 -0.186720 -0.000939 -0.213783 -0.004119 -0.201723 149 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 8.71 0.000000 0.00 0.000000 (-0.000000 -0.000000 0.000004) 7: 8.97 0.000000 0.00 0.000000 (-0.000000 0.000000 0.000015) 8: 10.09 0.000000 0.00 0.000000 ( 0.000001 -0.000001 0.000000) 9: 10.10 0.000000 0.00 0.000000 (-0.000001 -0.000001 -0.000000) 10: 23.10 0.000000 0.00 0.000000 (-0.000011 0.000037 0.000000) 11: 23.17 0.000000 0.00 0.000000 (-0.000005 0.000009 0.000000) 12: 23.98 0.000000 0.00 0.000000 (-0.000000 0.000003 0.000001) 13: 24.00 0.000000 0.00 0.000000 ( 0.000002 -0.000000 0.000001) 14: 42.84 0.000000 0.00 0.000000 (-0.000004 0.000005 -0.000000) 15: 42.90 0.000000 0.00 0.000000 ( 0.000001 0.000001 0.000000) 16: 44.54 0.000000 0.00 0.000000 ( 0.000001 -0.000000 0.000010) 17: 44.65 0.000000 0.00 0.000000 ( 0.000001 0.000000 0.000000) 18: 68.20 0.000000 0.00 0.000000 (-0.000013 -0.000002 -0.000000) 19: 68.48 0.000000 0.00 0.000000 ( 0.000002 0.000041 -0.000000) 20: 70.33 0.000000 0.00 0.000000 (-0.000000 0.000001 0.000000) 21: 70.61 0.000000 0.00 0.000000 ( 0.000000 -0.000000 0.000000) 22: 98.79 0.000000 0.00 0.000000 ( 0.000004 -0.000002 -0.000000) 23: 98.85 0.000000 0.00 0.000000 ( 0.000003 0.000005 0.000000) 24: 101.17 0.000000 0.00 0.000000 (-0.000000 -0.000000 -0.000002) 25: 101.20 0.000000 0.00 0.000000 ( 0.000000 -0.000000 -0.000000) 26: 133.19 0.000000 0.00 0.000000 (-0.000071 -0.000003 -0.000000) 27: 133.96 0.000000 0.00 0.000000 ( 0.000001 -0.000005 -0.000000) 28: 136.07 0.000000 0.00 0.000000 (-0.000000 -0.000000 -0.000000) 29: 136.08 0.000000 0.00 0.000000 (-0.000000 -0.000000 -0.000000) 30: 169.09 0.000000 0.00 0.000000 ( 0.000001 -0.000000 -0.000000) 31: 171.53 0.000000 0.00 0.000000 ( 0.000004 0.000011 -0.000000) 32: 171.86 0.000000 0.00 0.000000 ( 0.000011 -0.000008 0.000000) 33: 173.81 0.000000 0.00 0.000000 (-0.000000 0.000000 0.000000) 34: 174.73 0.000000 0.00 0.000000 ( 0.000000 -0.000000 0.000000) 35: 211.99 0.000000 0.00 0.000000 (-0.000059 0.000013 -0.000000) 36: 212.07 0.000000 0.00 0.000000 (-0.000001 0.000158 -0.000000) 37: 214.45 0.000000 0.00 0.000000 ( 0.000000 -0.000000 -0.000000) 38: 214.83 0.000000 0.00 0.000000 (-0.000000 0.000000 0.000000) 39: 237.85 0.006022 30.43 0.007901 (-0.088069 0.012027 -0.000000) 40: 238.43 0.006074 30.69 0.007949 ( 0.012061 0.088340 -0.000000) 41: 252.92 0.000000 0.00 0.000000 ( 0.000111 0.000043 -0.000000) 42: 253.54 0.000000 0.00 0.000000 ( 0.000026 -0.000007 0.000000) 43: 255.30 0.000000 0.00 0.000000 ( 0.000000 0.000000 -0.000001) 44: 256.32 0.000000 0.00 0.000000 ( 0.000000 -0.000000 -0.000000) 45: 293.68 0.000000 0.00 0.000000 ( 0.000004 -0.000031 -0.000000) 46: 293.88 0.000000 0.00 0.000000 (-0.000042 0.000009 -0.000000) 47: 296.27 0.000000 0.00 0.000000 ( 0.000000 -0.000000 -0.000000) 48: 296.29 0.000000 0.00 0.000000 (-0.000000 0.000000 -0.000000) 49: 332.07 0.000000 0.00 0.000000 ( 0.000012 -0.000002 -0.000000) 50: 332.16 0.000000 0.00 0.000000 (-0.000002 -0.000011 0.000000) 51: 334.45 0.000000 0.00 0.000000 ( 0.000000 -0.000000 0.000005) 52: 334.54 0.000000 0.00 0.000000 ( 0.000000 0.000000 -0.000000) 53: 366.68 0.000000 0.00 0.000000 (-0.000003 -0.000082 0.000000) 54: 366.80 0.000000 0.00 0.000000 ( 0.000031 0.000006 0.000000) 55: 368.92 0.000000 0.00 0.000000 (-0.000000 -0.000000 -0.000000) 56: 369.04 0.000000 0.00 0.000000 ( 0.000000 -0.000000 0.000000) 57: 375.35 0.000000 0.00 0.000000 (-0.000008 -0.000014 0.000000) 58: 375.39 0.000000 0.00 0.000000 ( 0.000014 -0.000009 0.000000) 59: 396.84 0.000000 0.00 0.000000 (-0.000002 0.000001 0.000000) 60: 397.04 0.000000 0.00 0.000000 (-0.000001 -0.000001 -0.000000) 61: 399.06 0.000000 0.00 0.000000 (-0.000000 0.000000 0.000000) 62: 399.09 0.000000 0.00 0.000000 ( 0.000000 -0.000000 -0.000001) 63: 421.61 0.000000 0.00 0.000000 ( 0.000003 0.000043 0.000000) 64: 422.29 0.000000 0.00 0.000000 ( 0.000150 -0.000002 0.000000) 65: 423.54 0.000000 0.00 0.000000 (-0.000000 0.000000 0.000000) 66: 424.68 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 67: 441.63 0.000000 0.00 0.000000 (-0.000001 -0.000005 0.000000) 68: 441.72 0.000000 0.00 0.000000 ( 0.000008 0.000004 -0.000000) 69: 443.78 0.000000 0.00 0.000000 (-0.000000 0.000000 0.000000) 70: 444.23 0.000000 0.00 0.000000 ( 0.000000 -0.000000 -0.000002) 71: 450.82 0.000000 0.00 0.000000 ( 0.000170 -0.000069 0.000000) 72: 456.14 0.000000 0.00 0.000000 (-0.000092 -0.000002 -0.000000) 73: 456.56 0.000000 0.00 0.000000 ( 0.000009 -0.000017 0.000000) 74: 458.49 0.000000 0.00 0.000000 (-0.000000 0.000000 0.000000) 75: 459.63 0.000000 0.00 0.000000 ( 0.000000 -0.000000 0.000000) 76: 462.52 0.000000 0.00 0.000000 ( 0.000157 0.000223 0.000000) 77: 466.01 0.000000 0.00 0.000000 (-0.000006 0.000015 0.000000) 78: 466.59 0.000000 0.00 0.000000 ( 0.000092 -0.000033 -0.000000) 79: 467.06 0.000000 0.00 0.000000 ( 0.000001 -0.000023 -0.000000) 80: 467.34 0.000000 0.00 0.000000 (-0.000003 0.000065 0.000000) 81: 469.81 0.000000 0.00 0.000000 (-0.000000 -0.000000 -0.000000) 82: 469.84 0.000000 0.00 0.000000 (-0.000000 -0.000000 0.000000) 83: 472.87 0.000000 0.00 0.000000 ( 0.000008 -0.000123 0.000000) 84: 472.91 0.000000 0.00 0.000000 (-0.000047 -0.000031 -0.000000) 85: 472.97 0.000000 0.00 0.000000 ( 0.000061 -0.000109 -0.000000) 86: 473.02 0.000000 0.00 0.000000 (-0.000102 -0.000033 -0.000000) 87: 475.66 0.000000 0.00 0.000000 ( 0.000007 0.000011 0.000000) 88: 475.72 0.000000 0.00 0.000000 (-0.000014 -0.000011 0.000000) 89: 476.25 0.000000 0.00 0.000000 ( 0.000034 0.000013 -0.000000) 90: 476.46 0.000000 0.00 0.000000 (-0.000006 -0.000011 0.000000) 91: 476.56 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 92: 477.00 0.000000 0.00 0.000000 (-0.000057 -0.000007 -0.000000) 93: 477.01 0.000000 0.00 0.000000 ( 0.000013 0.000036 0.000000) 94: 477.04 0.000000 0.00 0.000000 (-0.000000 0.000000 -0.000000) 95: 477.04 0.000000 0.00 0.000000 (-0.000000 0.000000 0.000000) 96: 481.39 0.000000 0.00 0.000000 ( 0.000000 -0.000000 -0.000000) 97: 481.76 0.000000 0.00 0.000000 ( 0.000000 -0.000000 -0.000000) 98: 484.21 0.000000 0.00 0.000000 (-0.000000 -0.000000 -0.000000) 99: 484.34 0.000000 0.00 0.000000 ( 0.000000 -0.000000 0.000000) 100: 484.93 0.000000 0.00 0.000000 ( 0.000000 0.000000 -0.000001) 101: 485.25 0.000000 0.00 0.000000 ( 0.000000 -0.000000 -0.000001) 102: 485.91 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 103: 485.93 0.000000 0.00 0.000000 ( 0.000000 -0.000000 -0.000003) 104: 486.63 0.000000 0.00 0.000000 ( 0.000000 0.000000 -0.000001) 105: 486.63 0.000000 0.00 0.000000 (-0.000000 0.000000 -0.000000) 106: 528.56 0.000000 0.00 0.000000 ( 0.000205 0.000034 0.000000) 107: 528.58 0.000000 0.00 0.000000 ( 0.000035 -0.000118 -0.000000) 108: 685.11 0.000000 0.00 0.000000 (-0.000003 -0.000002 -0.000000) 109: 685.12 0.000000 0.00 0.000000 (-0.000006 0.000009 -0.000000) 110: 840.91 0.000000 0.00 0.000000 (-0.000003 0.000056 0.000000) 111: 840.96 0.000000 0.00 0.000000 (-0.000046 -0.000002 -0.000000) 112: 994.03 0.000000 0.00 0.000000 (-0.000003 0.000001 0.000000) 113: 994.10 0.000000 0.00 0.000000 ( 0.000002 0.000003 0.000000) 114: 1143.12 0.000000 0.00 0.000000 ( 0.000000 0.000058 0.000000) 115: 1143.27 0.000000 0.00 0.000000 ( 0.000071 -0.000001 -0.000000) 116: 1287.16 0.000000 0.00 0.000000 ( 0.000001 0.000002 -0.000000) 117: 1287.38 0.000000 0.00 0.000000 ( 0.000002 -0.000001 0.000000) 118: 1425.32 0.000000 0.00 0.000000 ( 0.000001 -0.000074 0.000000) 119: 1425.37 0.000000 0.00 0.000000 (-0.000077 -0.000001 0.000000) 120: 1556.41 0.000000 0.00 0.000000 (-0.000004 -0.000002 -0.000000) 121: 1556.59 0.000000 0.00 0.000000 (-0.000001 0.000000 0.000000) 122: 1636.56 0.000000 0.00 0.000000 (-0.000017 0.000076 0.000000) 123: 1637.05 0.000000 0.00 0.000000 ( 0.000064 0.000009 0.000000) 124: 1679.79 0.000000 0.00 0.000000 ( 0.000000 0.000047 -0.000000) 125: 1679.81 0.000000 0.00 0.000000 (-0.000043 -0.000001 -0.000000) 126: 1794.24 0.000000 0.00 0.000000 ( 0.000000 0.000002 0.000000) 127: 1794.33 0.000000 0.00 0.000000 (-0.000002 0.000000 -0.000000) 128: 1898.82 0.000000 0.00 0.000000 (-0.000041 0.000003 -0.000000) 129: 1898.95 0.000000 0.00 0.000000 (-0.000002 -0.000070 0.000000) 130: 1946.19 0.000000 0.00 0.000000 ( 0.000034 -0.000042 -0.000000) 131: 1946.61 0.000000 0.00 0.000000 (-0.000036 -0.000028 -0.000000) 132: 1992.46 0.000000 0.00 0.000000 ( 0.000001 -0.000000 -0.000000) 133: 1992.47 0.000000 0.00 0.000000 (-0.000000 -0.000000 -0.000000) 134: 2073.68 0.000000 0.00 0.000000 ( 0.000000 0.000023 0.000000) 135: 2073.84 0.000000 0.00 0.000000 ( 0.000002 -0.000000 0.000000) 136: 2102.79 0.000000 0.00 0.000000 (-0.000011 0.000000 0.000000) 137: 2102.92 0.000000 0.00 0.000000 (-0.000004 0.000003 0.000000) 138: 2141.31 0.000000 0.00 0.000000 ( 0.000002 0.000001 -0.000000) 139: 2141.34 0.000000 0.00 0.000000 (-0.000000 -0.000001 0.000000) 140: 2188.67 0.000000 0.00 0.000000 (-0.000008 -0.000000 -0.000000) 141: 2188.72 0.000000 0.00 0.000000 ( 0.000005 0.000011 -0.000000) 142: 2193.26 0.000000 0.00 0.000000 ( 0.000001 -0.000000 -0.000000) 143: 2193.57 0.000000 0.00 0.000000 ( 0.000001 -0.000029 0.000000) 144: 2227.81 0.000000 0.00 0.000000 ( 0.000001 0.000001 0.000000) 145: 2227.87 0.000000 0.00 0.000000 (-0.000000 -0.000004 -0.000000) 146: 2230.84 0.000000 0.00 0.000000 ( 0.000005 0.000005 0.000000) 147: 2231.03 0.000000 0.00 0.000000 ( 0.000006 0.000000 -0.000000) 148: 2241.71 0.000000 0.00 0.000000 ( 0.000002 -0.000003 0.000000) 149: 2241.79 0.000000 0.00 0.000000 ( 0.000002 -0.000026 -0.000000) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 6 The total number of vibrations considered is 144 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 600.55 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 8.71 E(vib) ... 0.58 freq. 8.97 E(vib) ... 0.58 freq. 10.09 E(vib) ... 0.58 freq. 10.10 E(vib) ... 0.58 freq. 23.10 E(vib) ... 0.56 freq. 23.17 E(vib) ... 0.56 freq. 23.98 E(vib) ... 0.56 freq. 24.00 E(vib) ... 0.56 freq. 42.84 E(vib) ... 0.53 freq. 42.90 E(vib) ... 0.53 freq. 44.54 E(vib) ... 0.53 freq. 44.65 E(vib) ... 0.53 freq. 68.20 E(vib) ... 0.50 freq. 68.48 E(vib) ... 0.50 freq. 70.33 E(vib) ... 0.50 freq. 70.61 E(vib) ... 0.50 freq. 98.79 E(vib) ... 0.46 freq. 98.85 E(vib) ... 0.46 freq. 101.17 E(vib) ... 0.46 freq. 101.20 E(vib) ... 0.46 freq. 133.19 E(vib) ... 0.42 freq. 133.96 E(vib) ... 0.42 freq. 136.07 E(vib) ... 0.42 freq. 136.08 E(vib) ... 0.42 freq. 169.09 E(vib) ... 0.38 freq. 171.53 E(vib) ... 0.38 freq. 171.86 E(vib) ... 0.38 freq. 173.81 E(vib) ... 0.38 freq. 174.73 E(vib) ... 0.38 freq. 211.99 E(vib) ... 0.34 freq. 212.07 E(vib) ... 0.34 freq. 214.45 E(vib) ... 0.34 freq. 214.83 E(vib) ... 0.34 freq. 237.85 E(vib) ... 0.32 freq. 238.43 E(vib) ... 0.32 freq. 252.92 E(vib) ... 0.30 freq. 253.54 E(vib) ... 0.30 freq. 255.30 E(vib) ... 0.30 freq. 256.32 E(vib) ... 0.30 freq. 293.68 E(vib) ... 0.27 freq. 293.88 E(vib) ... 0.27 freq. 296.27 E(vib) ... 0.27 freq. 296.29 E(vib) ... 0.27 freq. 332.07 E(vib) ... 0.24 freq. 332.16 E(vib) ... 0.24 freq. 334.45 E(vib) ... 0.24 freq. 334.54 E(vib) ... 0.24 freq. 366.68 E(vib) ... 0.22 freq. 366.80 E(vib) ... 0.22 freq. 368.92 E(vib) ... 0.21 freq. 369.04 E(vib) ... 0.21 freq. 375.35 E(vib) ... 0.21 freq. 375.39 E(vib) ... 0.21 freq. 396.84 E(vib) ... 0.20 freq. 397.04 E(vib) ... 0.20 freq. 399.06 E(vib) ... 0.19 freq. 399.09 E(vib) ... 0.19 freq. 421.61 E(vib) ... 0.18 freq. 422.29 E(vib) ... 0.18 freq. 423.54 E(vib) ... 0.18 freq. 424.68 E(vib) ... 0.18 freq. 441.63 E(vib) ... 0.17 freq. 441.72 E(vib) ... 0.17 freq. 443.78 E(vib) ... 0.17 freq. 444.23 E(vib) ... 0.17 freq. 450.82 E(vib) ... 0.17 freq. 456.14 E(vib) ... 0.16 freq. 456.56 E(vib) ... 0.16 freq. 458.49 E(vib) ... 0.16 freq. 459.63 E(vib) ... 0.16 freq. 462.52 E(vib) ... 0.16 freq. 466.01 E(vib) ... 0.16 freq. 466.59 E(vib) ... 0.16 freq. 467.06 E(vib) ... 0.16 freq. 467.34 E(vib) ... 0.16 freq. 469.81 E(vib) ... 0.16 freq. 469.84 E(vib) ... 0.16 freq. 472.87 E(vib) ... 0.15 freq. 472.91 E(vib) ... 0.15 freq. 472.97 E(vib) ... 0.15 freq. 473.02 E(vib) ... 0.15 freq. 475.66 E(vib) ... 0.15 freq. 475.72 E(vib) ... 0.15 freq. 476.25 E(vib) ... 0.15 freq. 476.46 E(vib) ... 0.15 freq. 476.56 E(vib) ... 0.15 freq. 477.00 E(vib) ... 0.15 freq. 477.01 E(vib) ... 0.15 freq. 477.04 E(vib) ... 0.15 freq. 477.04 E(vib) ... 0.15 freq. 481.39 E(vib) ... 0.15 freq. 481.76 E(vib) ... 0.15 freq. 484.21 E(vib) ... 0.15 freq. 484.34 E(vib) ... 0.15 freq. 484.93 E(vib) ... 0.15 freq. 485.25 E(vib) ... 0.15 freq. 485.91 E(vib) ... 0.15 freq. 485.93 E(vib) ... 0.15 freq. 486.63 E(vib) ... 0.15 freq. 486.63 E(vib) ... 0.15 freq. 528.56 E(vib) ... 0.13 freq. 528.58 E(vib) ... 0.13 freq. 685.11 E(vib) ... 0.07 freq. 685.12 E(vib) ... 0.07 freq. 840.91 E(vib) ... 0.04 freq. 840.96 E(vib) ... 0.04 freq. 994.03 E(vib) ... 0.02 freq. 994.10 E(vib) ... 0.02 freq. 1143.12 E(vib) ... 0.01 freq. 1143.27 E(vib) ... 0.01 freq. 1287.16 E(vib) ... 0.01 freq. 1287.38 E(vib) ... 0.01 freq. 1425.32 E(vib) ... 0.00 freq. 1425.37 E(vib) ... 0.00 freq. 1556.41 E(vib) ... 0.00 freq. 1556.59 E(vib) ... 0.00 freq. 1636.56 E(vib) ... 0.00 freq. 1637.05 E(vib) ... 0.00 freq. 1679.79 E(vib) ... 0.00 freq. 1679.81 E(vib) ... 0.00 freq. 1794.24 E(vib) ... 0.00 freq. 1794.33 E(vib) ... 0.00 freq. 1898.82 E(vib) ... 0.00 freq. 1898.95 E(vib) ... 0.00 freq. 1946.19 E(vib) ... 0.00 freq. 1946.61 E(vib) ... 0.00 freq. 1992.46 E(vib) ... 0.00 freq. 1992.47 E(vib) ... 0.00 freq. 2073.68 E(vib) ... 0.00 freq. 2073.84 E(vib) ... 0.00 freq. 2102.79 E(vib) ... 0.00 freq. 2102.92 E(vib) ... 0.00 freq. 2141.31 E(vib) ... 0.00 freq. 2141.34 E(vib) ... 0.00 freq. 2188.67 E(vib) ... 0.00 freq. 2188.72 E(vib) ... 0.00 freq. 2193.26 E(vib) ... 0.00 freq. 2193.57 E(vib) ... 0.00 freq. 2227.81 E(vib) ... 0.00 freq. 2227.87 E(vib) ... 0.00 freq. 2230.84 E(vib) ... 0.00 freq. 2231.03 E(vib) ... 0.00 freq. 2241.71 E(vib) ... 0.00 freq. 2241.79 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -1903.55542743 Eh Zero point energy ... 0.23857537 Eh 149.71 kcal/mol Thermal vibrational correction ... 0.04582279 Eh 28.75 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -1903.26819673 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.04865533 Eh 30.53 kcal/mol Non-thermal (ZPE) correction 0.23857537 Eh 149.71 kcal/mol ----------------------------------------------------------------------- Total correction 0.28723070 Eh 180.24 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -1903.26819673 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1903.26725252 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: Cs, Symmetry Number: 1 Rotational constants in cm-1: 0.000546 0.000543 0.000272 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.08409336 Eh 52.77 kcal/mol Rotational entropy ... 0.02048313 Eh 12.85 kcal/mol Translational entropy ... 0.02141016 Eh 13.44 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.12598666 Eh 79.06 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.02048313 Eh 12.85 kcal/mol| | sn= 2 | S(rot)= 0.01982868 Eh 12.44 kcal/mol| | sn= 3 | S(rot)= 0.01944584 Eh 12.20 kcal/mol| | sn= 4 | S(rot)= 0.01917422 Eh 12.03 kcal/mol| | sn= 5 | S(rot)= 0.01896353 Eh 11.90 kcal/mol| | sn= 6 | S(rot)= 0.01879139 Eh 11.79 kcal/mol| | sn= 7 | S(rot)= 0.01864584 Eh 11.70 kcal/mol| | sn= 8 | S(rot)= 0.01851976 Eh 11.62 kcal/mol| | sn= 9 | S(rot)= 0.01840856 Eh 11.55 kcal/mol| | sn=10 | S(rot)= 0.01830908 Eh 11.49 kcal/mol| | sn=11 | S(rot)= 0.01821909 Eh 11.43 kcal/mol| | sn=12 | S(rot)= 0.01813693 Eh 11.38 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01307699 Eh 8.21 kcal/mol| | Cinfv | S(rot)= 0.01373145 Eh 8.62 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -1903.26725252 Eh Total entropy correction ... -0.12598666 Eh -79.06 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -1903.39323918 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.16218826 Eh 101.77 kcal/mol Maximum memory used throughout the entire PROP-calculation: 95.8 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 C50.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Grimme, S.; Hansen, A.; Ehlert, S.; Mewes, J. r2SCAN-3c: A 'Swiss army knife' composite electronic-structure method J. Chem. Phys. 2021 154 , 064103 doi.org/10.1063/5.0040021 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.7019 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. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Bykov, D.; Petrenko, T.; Izsak, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F. Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations Molec. Phys. 2015 113 , 1961-1977 doi.org/10.1080/00268976.2015.1025114 3. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 4. Lehtola, S.; Steigemann, C.; Oliveira, M.; Marques, M. Recent developments in Libxc - A comprehensive library of functionals for density functional theory Software X 2018 7 , doi.org/10.1016/j.softx.2017.11.002 5. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 6. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 7. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 8. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B 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 ... 4436.995 sec (= 73.950 min) Startup calculation ... 465.505 sec (= 7.758 min) 10.5 % SCF iterations ... 2335.878 sec (= 38.931 min) 52.6 % Property integrals ... 467.999 sec (= 7.800 min) 10.5 % SCF Response ... 712.283 sec (= 11.871 min) 16.1 % Property calculations ... 30.752 sec (= 0.513 min) 0.7 % SCF Gradient evaluation ... 424.215 sec (= 7.070 min) 9.6 % Geometry relaxation ... 0.361 sec (= 0.006 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 20 minutes 19 seconds 608 msec ORCA terminated with exit code 0.