Job execution start: Wed 17 Dec 13:08:36 GMT 2025 PBS Job ID is: 1271289.pbs-7 with array index -1 PBS Job name is: C62 The output file name is: /rds/general/user/rzepa/home/MOTY/C62.out Original temporary directory is: /var/tmp/pbs.1271289.pbs-7 Temporary directory is: /dev/shm/1271289-C62 Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1271289-C62-O7cz ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 6.5G 857G 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 75M 504G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 75M 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/sda2 1014M 246M 769M 25% /boot /dev/sda5 863G 6.5G 857G 1% /var /dev/sda4 10G 105M 9.9G 2% /tmp /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) 4125363 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) 4125363 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: /sw-eb/software/OpenBabel/3.1.1-gompi-2023b/bin:/sw-eb/software/cairo/1.18.0-GCCcore-13.2.0/bin:/sw-eb/software/Python/3.11.5-GCCcore-13.2.0/bin:/sw-eb/software/ICU/74.1-GCCcore-13.2.0/sbin:/sw-eb/software/ICU/74.1-GCCcore-13.2.0/bin:/sw-eb/software/zstd/1.5.5-GCCcore-13.2.0/bin:/sw-eb/software/lz4/1.9.4-GCCcore-13.2.0/bin:/sw-eb/software/gzip/1.13-GCCcore-13.2.0/bin:/sw-eb/software/X11/20231019-GCCcore-13.2.0/bin:/sw-eb/software/fontconfig/2.14.2-GCCcore-13.2.0/bin:/sw-eb/software/GLib/2.78.1-GCCcore-13.2.0/bin:/sw-eb/software/util-linux/2.39-GCCcore-13.2.0/sbin:/sw-eb/software/util-linux/2.39-GCCcore-13.2.0/bin:/sw-eb/software/PCRE2/10.42-GCCcore-13.2.0/bin:/sw-eb/software/gettext/0.22-GCCcore-13.2.0/bin:/sw-eb/software/libiconv/1.17-GCCcore-13.2.0/bin:/sw-eb/software/expat/2.5.0-GCCcore-13.2.0/bin:/sw-eb/software/freetype/2.13.2-GCCcore-13.2.0/bin:/sw-eb/software/Brotli/1.1.0-GCCcore-13.2.0/bin:/sw-eb/software/libpng/1.6.40-GCCcore-13.2.0/bin:/sw-eb/software/SQLite/3.43.1-GCCcore-13.2.0/bin:/sw-eb/software/Tcl/8.6.13-GCCcore-13.2.0/bin:/sw-eb/software/ncurses/6.4-GCCcore-13.2.0/bin:/sw-eb/software/bzip2/1.0.8-GCCcore-13.2.0/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 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:/sw-eb/software/OpenBabel/3.1.1-gompi-2023b/bin:/sw-eb/software/cairo/1.18.0-GCCcore-13.2.0/bin:/sw-eb/software/Python/3.11.5-GCCcore-13.2.0/bin:/sw-eb/software/ICU/74.1-GCCcore-13.2.0/sbin:/sw-eb/software/ICU/74.1-GCCcore-13.2.0/bin:/sw-eb/software/zstd/1.5.5-GCCcore-13.2.0/bin:/sw-eb/software/lz4/1.9.4-GCCcore-13.2.0/bin:/sw-eb/software/gzip/1.13-GCCcore-13.2.0/bin:/sw-eb/software/X11/20231019-GCCcore-13.2.0/bin:/sw-eb/software/fontconfig/2.14.2-GCCcore-13.2.0/bin:/sw-eb/software/GLib/2.78.1-GCCcore-13.2.0/bin:/sw-eb/software/util-linux/2.39-GCCcore-13.2.0/sbin:/sw-eb/software/util-linux/2.39-GCCcore-13.2.0/bin:/sw-eb/software/PCRE2/10.42-GCCcore-13.2.0/bin:/sw-eb/software/gettext/0.22-GCCcore-13.2.0/bin:/sw-eb/software/libiconv/1.17-GCCcore-13.2.0/bin:/sw-eb/software/expat/2.5.0-GCCcore-13.2.0/bin:/sw-eb/software/freetype/2.13.2-GCCcore-13.2.0/bin:/sw-eb/software/Brotli/1.1.0-GCCcore-13.2.0/bin:/sw-eb/software/libpng/1.6.40-GCCcore-13.2.0/bin:/sw-eb/software/SQLite/3.43.1-GCCcore-13.2.0/bin:/sw-eb/software/Tcl/8.6.13-GCCcore-13.2.0/bin:/sw-eb/software/ncurses/6.4-GCCcore-13.2.0/bin:/sw-eb/software/bzip2/1.0.8-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/12.37101169 File not found: /rds/general/user/rzepa/home/MOTY/12.37101169 Checking file: /rds/general/user/rzepa/home/MOTY/2.69206667 File not found: /rds/general/user/rzepa/home/MOTY/2.69206667 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/11.09555237 File not found: /rds/general/user/rzepa/home/MOTY/11.09555237 Checking file: /rds/general/user/rzepa/home/MOTY/6.23107104 File not found: /rds/general/user/rzepa/home/MOTY/6.23107104 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/8.68104230 File not found: /rds/general/user/rzepa/home/MOTY/8.68104230 Checking file: /rds/general/user/rzepa/home/MOTY/9.26001689 File not found: 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,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # 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 17 13:08:51 2025 * Host name: cx3-5-22 * Process ID: 1344279 * Working dir.: /var/tmp/pbs.1271289.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 = C62.inp | 1> # avogadro generated ORCA file | 2> # C18H18 | Geometry Optimization | revPBE/def2-TZVP | 3> # | 4> ! opt r2SCAN-3c def2-mTZVPP tightSCF freq | 5> | 6> %maxcore 7500 | 7> | 8> %pal | 9> nprocs 128 | 10> end | 11> | 12> * xyz 0 1 | 13> C 12.37101169 2.69206667 0.00000000 | 14> C 11.09555237 6.23107104 0.00000000 | 15> C 8.68104230 9.26001689 0.00000000 | 16> C 5.54023429 11.33704764 0.00000000 | 17> C 1.82050189 12.42230628 0.00000000 | 18> C -1.82050189 12.42230628 0.00000000 | 19> C -5.54023429 11.33704764 0.00000000 | 20> C -8.68104230 9.26001689 0.00000000 | 21> C -11.09555237 6.23107104 0.00000000 | 22> C -12.37101169 2.69206667 0.00000000 | 23> C -12.37101169 -2.69206667 0.00000000 | 24> C -11.09555237 -6.23107104 0.00000000 | 25> C -8.68104230 -9.26001689 0.00000000 | 26> C -5.54023429 -11.33704764 0.00000000 | 27> C -1.82050189 -12.42230628 0.00000000 | 28> C 1.82050189 -12.42230628 0.00000000 | 29> C 5.54023429 -11.33704764 0.00000000 | 30> C 8.68104230 -9.26001689 0.00000000 | 31> C 11.09555237 -6.23107104 0.00000000 | 32> C 12.37101169 -2.69206667 0.00000000 | 33> C 12.09029124 3.88157251 0.00000000 | 34> C 12.56698933 -1.26235000 0.00000000 | 35> C 11.72758783 -5.03963873 0.00000000 | 36> C 9.74337896 -8.23678182 0.00000000 | 37> C 6.75162221 -10.69567820 0.00000000 | 38> C 3.25633719 -12.09716117 0.00000000 | 39> C -0.60125208 -12.47981880 0.00000000 | 40> C -4.30554318 -11.79987486 0.00000000 | 41> C -7.75293865 -10.03195921 0.00000000 | 42> C -10.42082723 -7.37737636 0.00000000 | 43> C -12.09029124 -3.88157251 0.00000000 | 44> C -12.56698933 1.26235000 0.00000000 | 45> C -11.72758783 5.03963873 0.00000000 | 46> C -9.74337896 8.23678182 0.00000000 | 47> C -6.75162221 10.69567820 0.00000000 | 48> C -3.25633719 12.09716117 0.00000000 | 49> C 0.60125208 12.47981880 0.00000000 | 50> C 4.30554318 11.79987486 0.00000000 | 51> C 7.75293865 10.03195921 0.00000000 | 52> C 10.42082723 7.37737636 0.00000000 | 53> C 9.74337896 8.23678182 -0.00000000 | 54> C 11.72758783 5.03963873 -0.00000000 | 55> C 12.56698933 1.26235000 -0.00000000 | 56> C 12.09029124 -3.88157251 0.00000000 | 57> C 10.42082723 -7.37737636 -0.00000000 | 58> C 7.75293865 -10.03195921 -0.00000000 | 59> C 4.30554318 -11.79987486 -0.00000000 | 60> C 0.60125208 -12.47981880 -0.00000000 | 61> C -3.25633719 -12.09716117 0.00000000 | 62> C -6.75162221 -10.69567820 0.00000000 | 63> C -9.74337896 -8.23678182 0.00000000 | 64> C -11.72758783 -5.03963873 0.00000000 | 65> C -12.56698933 -1.26235000 0.00000000 | 66> C -12.09029124 3.88157251 0.00000000 | 67> C -10.42082723 7.37737636 -0.00000000 | 68> C -7.75293865 10.03195921 -0.00000000 | 69> C -4.30554318 11.79987486 -0.00000000 | 70> C -0.60125208 12.47981880 -0.00000000 | 71> C 3.25633719 12.09716117 -0.00000000 | 72> C 6.75162221 10.69567820 -0.00000000 | 73> C -12.56698933 0.00000000 -0.00000000 | 74> C 12.56698933 0.00000000 -0.00000000 | 75> * | 76> | 77> | 78> | 79> ****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 .... 186 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 .... 211 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 3,C 0) 11.0179 0.010000 2. B(C 6,C 0) 19.8884 0.010000 3. B(C 6,C 3) 11.0805 0.010000 4. B(C 9,C 3) 19.8884 0.010000 5. B(C 9,C 6) 11.0179 0.010000 6. B(C 9,C 0) 24.7420 0.010000 7. B(C 20,C 0) 1.2222 1.157396 8. B(C 21,C 19) 1.4431 0.514095 9. B(C 22,C 18) 1.3487 0.727172 10. B(C 23,C 3) 20.0200 0.010000 11. B(C 23,C 6) 24.8339 0.010000 12. B(C 23,C 17) 1.4750 0.457253 13. B(C 23,C 9) 24.6675 0.010000 14. B(C 23,C 0) 11.2403 0.010000 15. B(C 24,C 16) 1.3707 0.670706 16. B(C 25,C 15) 1.4722 0.461966 17. B(C 26,C 23) 11.1810 0.010000 18. B(C 26,C 0) 19.9616 0.010000 19. B(C 26,C 3) 24.5960 0.010000 20. B(C 26,C 6) 24.3236 0.010000 21. B(C 26,C 14) 1.2206 1.164117 22. B(C 26,C 9) 19.2019 0.010000 23. B(C 27,C 13) 1.3186 0.812220 24. B(C 28,C 12) 1.2072 1.222994 25. B(C 29,C 23) 20.1825 0.010000 26. B(C 29,C 3) 24.5964 0.010000 27. B(C 29,C 11) 1.3301 0.778472 28. B(C 29,C 26) 11.0661 0.010000 29. B(C 29,C 0) 24.9171 0.010000 30. B(C 29,C 9) 10.2566 0.010000 31. B(C 29,C 6) 19.3404 0.010000 32. B(C 30,C 10) 1.2222 1.157396 33. B(C 31,C 9) 1.4431 0.514095 34. B(C 32,C 8) 1.3487 0.727172 35. B(C 33,C 7) 1.4750 0.457253 36. B(C 34,C 6) 1.3707 0.670706 37. B(C 35,C 5) 1.4722 0.461966 38. B(C 36,C 4) 1.2206 1.164117 39. B(C 37,C 3) 1.3186 0.812220 40. B(C 38,C 2) 1.2072 1.222994 41. B(C 39,C 1) 1.3301 0.778472 42. B(C 40,C 39) 1.0943 1.851371 43. B(C 40,C 2) 1.4750 0.457253 44. B(C 41,C 20) 1.2135 1.194743 45. B(C 41,C 1) 1.3487 0.727172 46. B(C 42,C 0) 1.4431 0.514095 47. B(C 43,C 22) 1.2135 1.194743 48. B(C 43,C 19) 1.2222 1.157396 49. B(C 44,C 23) 1.0943 1.851371 50. B(C 44,C 18) 1.3301 0.778472 51. B(C 45,C 24) 1.2013 1.249607 52. B(C 45,C 17) 1.2072 1.222994 53. B(C 46,C 25) 1.0905 1.877394 54. B(C 46,C 16) 1.3186 0.812220 55. B(C 47,C 26) 1.2025 1.244160 56. B(C 47,C 15) 1.2206 1.164117 57. B(C 48,C 27) 1.0905 1.877394 58. B(C 48,C 14) 1.4722 0.461966 59. B(C 49,C 28) 1.2013 1.249607 60. B(C 49,C 13) 1.3707 0.670706 61. B(C 50,C 29) 1.0943 1.851371 62. B(C 50,C 12) 1.4750 0.457253 63. B(C 51,C 30) 1.2135 1.194743 64. B(C 51,C 11) 1.3487 0.727172 65. B(C 52,C 10) 1.4431 0.514095 66. B(C 53,C 32) 1.2135 1.194743 67. B(C 53,C 9) 1.2222 1.157396 68. B(C 54,C 33) 1.0943 1.851371 69. B(C 54,C 8) 1.3301 0.778472 70. B(C 55,C 34) 1.2013 1.249607 71. B(C 55,C 7) 1.2072 1.222994 72. B(C 56,C 35) 1.0905 1.877394 73. B(C 56,C 6) 1.3186 0.812220 74. B(C 57,C 36) 1.2025 1.244160 75. B(C 57,C 5) 1.2206 1.164117 76. B(C 58,C 37) 1.0905 1.877394 77. B(C 58,C 4) 1.4722 0.461966 78. B(C 59,C 38) 1.2013 1.249607 79. B(C 59,C 3) 1.3707 0.670706 80. B(C 60,C 52) 1.2624 0.998610 81. B(C 60,C 31) 1.2624 0.998610 82. B(C 61,C 42) 1.2624 0.998610 83. B(C 61,C 21) 1.2624 0.998610 84. A(C 20,C 0,C 42) 174.5264 0.469932 85. L(C 39,C 1,C 41,C 20, 1) 177.4638 0.465659 86. L(C 39,C 1,C 41,C 20, 2) 180.0000 0.465659 87. L(C 38,C 2,C 40,C 39, 2) 180.0000 0.464621 88. L(C 38,C 2,C 40,C 39, 1) 175.8258 0.464621 89. A(C 37,C 3,C 59) 172.6497 0.462400 90. A(C 36,C 4,C 58) 169.9412 0.461312 91. A(C 35,C 5,C 57) 169.9412 0.461312 92. A(C 34,C 6,C 56) 172.6497 0.462400 93. L(C 33,C 7,C 55,C 54, 2) 180.0000 0.464621 94. L(C 33,C 7,C 55,C 54, 1) 175.8258 0.464621 95. L(C 32,C 8,C 54,C 53, 2) 180.0000 0.465659 96. L(C 32,C 8,C 54,C 53, 1) 177.4638 0.465659 97. A(C 31,C 9,C 53) 174.5264 0.469932 98. A(C 30,C 10,C 52) 174.5264 0.469932 99. L(C 29,C 11,C 51,C 30, 1) 177.4638 0.465659 100. L(C 29,C 11,C 51,C 30, 2) 180.0000 0.465659 101. L(C 28,C 12,C 50,C 29, 1) 175.8258 0.464621 102. L(C 28,C 12,C 50,C 29, 2) 180.0000 0.464621 103. A(C 27,C 13,C 49) 172.6497 0.462400 104. A(C 26,C 14,C 48) 169.9412 0.461312 105. A(C 25,C 15,C 47) 169.9412 0.461312 106. A(C 24,C 16,C 46) 172.6497 0.462400 107. L(C 23,C 17,C 45,C 44, 1) 175.8258 0.464621 108. L(C 23,C 17,C 45,C 44, 2) 180.0000 0.464621 109. L(C 22,C 18,C 44,C 43, 1) 177.4638 0.465659 110. L(C 22,C 18,C 44,C 43, 2) 180.0000 0.465659 111. A(C 21,C 19,C 43) 174.5264 0.469932 112. L(C 0,C 20,C 41,C 1, 1) 175.8883 0.550041 113. L(C 0,C 20,C 41,C 1, 2) 180.0000 0.550041 114. A(C 19,C 21,C 61) 172.1949 0.457420 115. A(C 18,C 22,C 43) 169.4452 0.504006 116. A(C 17,C 23,C 44) 172.1738 0.501578 117. A(C 16,C 24,C 45) 174.3607 0.500645 118. L(C 15,C 25,C 46,C 47, 2) 180.0000 0.503845 119. L(C 15,C 25,C 46,C 47, 1) 176.9397 0.503845 120. L(C 14,C 26,C 47,C 48, 2) 180.0000 0.554900 121. L(C 14,C 26,C 47,C 48, 1) 177.2993 0.554900 122. L(C 13,C 27,C 48,C 49, 2) 180.0000 0.560360 123. L(C 13,C 27,C 48,C 49, 1) 175.2711 0.560360 124. A(C 12,C 28,C 49) 173.7866 0.560598 125. A(C 11,C 29,C 50) 172.2336 0.554382 126. L(C 10,C 30,C 51,C 11, 2) 180.0000 0.550041 127. L(C 10,C 30,C 51,C 11, 1) 175.8883 0.550041 128. A(C 9,C 31,C 60) 172.1949 0.457420 129. A(C 8,C 32,C 53) 169.4452 0.504006 130. A(C 7,C 33,C 54) 172.1738 0.501578 131. A(C 6,C 34,C 55) 174.3607 0.500645 132. L(C 5,C 35,C 56,C 57, 2) 180.0000 0.503845 133. L(C 5,C 35,C 56,C 57, 1) 176.9397 0.503845 134. L(C 4,C 36,C 57,C 58, 2) 180.0000 0.554900 135. L(C 4,C 36,C 57,C 58, 1) 177.2993 0.554900 136. L(C 3,C 37,C 58,C 59, 2) 180.0000 0.560360 137. L(C 3,C 37,C 58,C 59, 1) 175.2711 0.560360 138. A(C 2,C 38,C 59) 173.7866 0.560598 139. A(C 1,C 39,C 40) 172.2336 0.554382 140. A(C 2,C 40,C 39) 172.1738 0.501578 141. A(C 1,C 41,C 20) 169.4452 0.504006 142. A(C 0,C 42,C 61) 172.1949 0.457420 143. L(C 19,C 43,C 22,C 18, 2) 180.0000 0.550041 144. L(C 19,C 43,C 22,C 18, 1) 175.8883 0.550041 145. A(C 18,C 44,C 23) 172.2336 0.554382 146. A(C 17,C 45,C 24) 173.7866 0.560598 147. L(C 16,C 46,C 25,C 24, 2) 180.0000 0.560360 148. L(C 16,C 46,C 25,C 24, 1) 175.2711 0.560360 149. L(C 15,C 47,C 26,C 25, 1) 177.2993 0.554900 150. L(C 15,C 47,C 26,C 25, 2) 180.0000 0.554900 151. L(C 14,C 48,C 27,C 26, 2) 180.0000 0.503845 152. L(C 14,C 48,C 27,C 26, 1) 176.9397 0.503845 153. A(C 13,C 49,C 28) 174.3607 0.500645 154. A(C 12,C 50,C 29) 172.1738 0.501578 155. A(C 11,C 51,C 30) 169.4452 0.504006 156. A(C 10,C 52,C 60) 172.1949 0.457420 157. L(C 9,C 53,C 32,C 8, 2) 180.0000 0.550041 158. L(C 9,C 53,C 32,C 8, 1) 175.8883 0.550041 159. A(C 8,C 54,C 33) 172.2336 0.554382 160. A(C 7,C 55,C 34) 173.7866 0.560598 161. L(C 6,C 56,C 35,C 34, 2) 180.0000 0.560360 162. L(C 6,C 56,C 35,C 34, 1) 175.2711 0.560360 163. L(C 5,C 57,C 36,C 35, 2) 180.0000 0.554900 164. L(C 5,C 57,C 36,C 35, 1) 177.2993 0.554900 165. L(C 4,C 58,C 37,C 36, 2) 180.0000 0.503845 166. L(C 4,C 58,C 37,C 36, 1) 176.9397 0.503845 167. A(C 3,C 59,C 38) 174.3607 0.500645 168. L(C 31,C 60,C 52,C 9, 2) 180.0000 0.517162 169. L(C 31,C 60,C 52,C 9, 1) 180.0000 0.517162 170. L(C 21,C 61,C 42,C 19, 2) 180.0000 0.517162 171. L(C 21,C 61,C 42,C 19, 1) 180.0000 0.517162 172. D(C 35,C 5,C 4,C 58) 0.0000 0.010000 173. D(C 25,C 15,C 14,C 48) 0.0000 0.010000 174. D(C 61,C 21,C 19,C 43) 0.0000 0.014608 175. D(C 18,C 22,C 19,C 21) 0.0000 0.010000 176. D(C 45,C 24,C 16,C 46) 0.0000 0.025282 177. D(C 15,C 25,C 16,C 24) 0.0000 0.010000 178. D(C 13,C 27,C 14,C 26) 0.0000 0.010000 179. D(C 60,C 31,C 9,C 53) 0.0000 0.023599 180. D(C 8,C 32,C 9,C 31) 0.0000 0.010000 181. D(C 55,C 34,C 6,C 56) 0.0000 0.041594 182. D(C 5,C 35,C 6,C 34) 0.0000 0.010000 183. D(C 3,C 37,C 4,C 36) 0.0000 0.010000 184. D(C 2,C 40,C 39,C 1) 0.0000 0.260877 185. D(C 39,C 40,C 38,C 59) 0.0000 0.010000 186. D(C 1,C 41,C 0,C 42) 0.0000 0.010000 187. D(C 20,C 41,C 39,C 40) 0.0000 0.010000 188. D(C 0,C 42,C 21,C 19) 0.0000 0.010000 189. D(C 61,C 42,C 0,C 20) 0.0000 0.023599 190. D(C 18,C 44,C 23,C 17) 0.0000 0.438778 191. D(C 23,C 44,C 22,C 43) 0.0000 0.010000 192. D(C 17,C 45,C 24,C 16) 0.0000 0.101865 193. D(C 24,C 45,C 23,C 44) 0.0000 0.010000 194. D(C 16,C 46,C 15,C 47) 0.0000 0.010000 195. D(C 14,C 48,C 13,C 49) 0.0000 0.010000 196. D(C 13,C 49,C 28,C 12) 0.0000 0.101865 197. D(C 28,C 49,C 13,C 27) 0.0000 0.025282 198. D(C 12,C 50,C 29,C 11) 0.0000 0.438778 199. D(C 29,C 50,C 28,C 49) 0.0000 0.010000 200. D(C 30,C 51,C 29,C 50) 0.0000 0.010000 201. D(C 11,C 51,C 10,C 52) 0.0000 0.010000 202. D(C 60,C 52,C 10,C 30) 0.0000 0.014608 203. D(C 10,C 52,C 31,C 9) 0.0000 0.010000 204. D(C 8,C 54,C 33,C 7) 0.0000 0.260877 205. D(C 33,C 54,C 32,C 53) 0.0000 0.010000 206. D(C 7,C 55,C 34,C 6) 0.0000 0.101865 207. D(C 34,C 55,C 33,C 54) 0.0000 0.010000 208. D(C 6,C 56,C 5,C 57) 0.0000 0.010000 209. D(C 4,C 58,C 3,C 59) 0.0000 0.010000 210. D(C 3,C 59,C 38,C 2) 0.0000 0.101865 211. D(C 38,C 59,C 3,C 37) 0.0000 0.041594 ----------------------------------------------------------------- Number of atoms .... 62 Number of degrees of freedom .... 211 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.371012 2.692067 0.000000 C 11.095552 6.231071 0.000000 C 8.681042 9.260017 0.000000 C 5.540234 11.337048 0.000000 C 1.820502 12.422306 0.000000 C -1.820502 12.422306 0.000000 C -5.540234 11.337048 0.000000 C -8.681042 9.260017 0.000000 C -11.095552 6.231071 0.000000 C -12.371012 2.692067 0.000000 C -12.371012 -2.692067 0.000000 C -11.095552 -6.231071 0.000000 C -8.681042 -9.260017 0.000000 C -5.540234 -11.337048 0.000000 C -1.820502 -12.422306 0.000000 C 1.820502 -12.422306 0.000000 C 5.540234 -11.337048 0.000000 C 8.681042 -9.260017 0.000000 C 11.095552 -6.231071 0.000000 C 12.371012 -2.692067 0.000000 C 12.090291 3.881573 0.000000 C 12.566989 -1.262350 0.000000 C 11.727588 -5.039639 0.000000 C 9.743379 -8.236782 0.000000 C 6.751622 -10.695678 0.000000 C 3.256337 -12.097161 0.000000 C -0.601252 -12.479819 0.000000 C -4.305543 -11.799875 0.000000 C -7.752939 -10.031959 0.000000 C -10.420827 -7.377376 0.000000 C -12.090291 -3.881573 0.000000 C -12.566989 1.262350 0.000000 C -11.727588 5.039639 0.000000 C -9.743379 8.236782 0.000000 C -6.751622 10.695678 0.000000 C -3.256337 12.097161 0.000000 C 0.601252 12.479819 0.000000 C 4.305543 11.799875 0.000000 C 7.752939 10.031959 0.000000 C 10.420827 7.377376 0.000000 C 9.743379 8.236782 -0.000000 C 11.727588 5.039639 -0.000000 C 12.566989 1.262350 -0.000000 C 12.090291 -3.881573 0.000000 C 10.420827 -7.377376 -0.000000 C 7.752939 -10.031959 -0.000000 C 4.305543 -11.799875 -0.000000 C 0.601252 -12.479819 -0.000000 C -3.256337 -12.097161 0.000000 C -6.751622 -10.695678 0.000000 C -9.743379 -8.236782 0.000000 C -11.727588 -5.039639 0.000000 C -12.566989 -1.262350 0.000000 C -12.090291 3.881573 0.000000 C -10.420827 7.377376 -0.000000 C -7.752939 10.031959 -0.000000 C -4.305543 11.799875 -0.000000 C -0.601252 12.479819 -0.000000 C 3.256337 12.097161 -0.000000 C 6.751622 10.695678 -0.000000 C -12.566989 0.000000 -0.000000 C 12.566989 0.000000 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.377824 5.087269 0.000000 1 C 6.0000 0 12.011 20.967555 11.775018 0.000000 2 C 6.0000 0 12.011 16.404793 17.498896 0.000000 3 C 6.0000 0 12.011 10.469526 21.423915 0.000000 4 C 6.0000 0 12.011 3.440250 23.474757 0.000000 5 C 6.0000 0 12.011 -3.440250 23.474757 0.000000 6 C 6.0000 0 12.011 -10.469526 21.423915 0.000000 7 C 6.0000 0 12.011 -16.404793 17.498896 0.000000 8 C 6.0000 0 12.011 -20.967555 11.775018 0.000000 9 C 6.0000 0 12.011 -23.377824 5.087269 0.000000 10 C 6.0000 0 12.011 -23.377824 -5.087269 0.000000 11 C 6.0000 0 12.011 -20.967555 -11.775018 0.000000 12 C 6.0000 0 12.011 -16.404793 -17.498896 0.000000 13 C 6.0000 0 12.011 -10.469526 -21.423915 0.000000 14 C 6.0000 0 12.011 -3.440250 -23.474757 0.000000 15 C 6.0000 0 12.011 3.440250 -23.474757 0.000000 16 C 6.0000 0 12.011 10.469526 -21.423915 0.000000 17 C 6.0000 0 12.011 16.404793 -17.498896 0.000000 18 C 6.0000 0 12.011 20.967555 -11.775018 0.000000 19 C 6.0000 0 12.011 23.377824 -5.087269 0.000000 20 C 6.0000 0 12.011 22.847339 7.335109 0.000000 21 C 6.0000 0 12.011 23.748168 -2.385496 0.000000 22 C 6.0000 0 12.011 22.161929 -9.523537 0.000000 23 C 6.0000 0 12.011 18.412318 -15.565262 0.000000 24 C 6.0000 0 12.011 12.758717 -20.211903 0.000000 25 C 6.0000 0 12.011 6.153585 -22.860322 0.000000 26 C 6.0000 0 12.011 -1.136202 -23.583440 0.000000 27 C 6.0000 0 12.011 -8.136297 -22.298532 0.000000 28 C 6.0000 0 12.011 -14.650931 -18.957655 0.000000 29 C 6.0000 0 12.011 -19.692510 -13.941221 0.000000 30 C 6.0000 0 12.011 -22.847339 -7.335109 0.000000 31 C 6.0000 0 12.011 -23.748168 2.385496 0.000000 32 C 6.0000 0 12.011 -22.161929 9.523537 0.000000 33 C 6.0000 0 12.011 -18.412318 15.565262 0.000000 34 C 6.0000 0 12.011 -12.758717 20.211903 0.000000 35 C 6.0000 0 12.011 -6.153585 22.860322 0.000000 36 C 6.0000 0 12.011 1.136202 23.583440 0.000000 37 C 6.0000 0 12.011 8.136297 22.298532 0.000000 38 C 6.0000 0 12.011 14.650931 18.957655 0.000000 39 C 6.0000 0 12.011 19.692510 13.941221 0.000000 40 C 6.0000 0 12.011 18.412318 15.565262 -0.000000 41 C 6.0000 0 12.011 22.161929 9.523537 -0.000000 42 C 6.0000 0 12.011 23.748168 2.385496 -0.000000 43 C 6.0000 0 12.011 22.847339 -7.335109 0.000000 44 C 6.0000 0 12.011 19.692510 -13.941221 -0.000000 45 C 6.0000 0 12.011 14.650931 -18.957655 -0.000000 46 C 6.0000 0 12.011 8.136297 -22.298532 -0.000000 47 C 6.0000 0 12.011 1.136202 -23.583440 -0.000000 48 C 6.0000 0 12.011 -6.153585 -22.860322 0.000000 49 C 6.0000 0 12.011 -12.758717 -20.211903 0.000000 50 C 6.0000 0 12.011 -18.412318 -15.565262 0.000000 51 C 6.0000 0 12.011 -22.161929 -9.523537 0.000000 52 C 6.0000 0 12.011 -23.748168 -2.385496 0.000000 53 C 6.0000 0 12.011 -22.847339 7.335109 0.000000 54 C 6.0000 0 12.011 -19.692510 13.941221 -0.000000 55 C 6.0000 0 12.011 -14.650931 18.957655 -0.000000 56 C 6.0000 0 12.011 -8.136297 22.298532 -0.000000 57 C 6.0000 0 12.011 -1.136202 23.583440 -0.000000 58 C 6.0000 0 12.011 6.153585 22.860322 -0.000000 59 C 6.0000 0 12.011 12.758717 20.211903 -0.000000 60 C 6.0000 0 12.011 -23.748168 0.000000 -0.000000 61 C 6.0000 0 12.011 23.748168 0.000000 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.761827801462 0.00000000 0.00000000 C 2 1 0 3.873547707253 161.25925578 0.00000000 C 3 2 1 3.765465667368 162.03678460 0.00000000 C 4 3 2 3.874815536681 162.78813711 0.00000000 C 5 4 3 3.641003780000 163.73501590 0.00000000 C 6 5 4 3.874815536681 163.73501590 0.00000000 C 7 6 5 3.765465667368 162.78813711 0.00000000 C 8 7 6 3.873547707253 162.03678460 0.00000000 C 9 8 7 3.761827801462 161.25925578 0.00000000 C 10 9 8 5.384133340000 160.18080662 0.00000000 C 11 10 9 3.761827801462 160.18080662 0.00000000 C 12 11 10 3.873547707253 161.25925578 0.00000000 C 13 12 11 3.765465667368 162.03678460 0.00000000 C 14 13 12 3.874815536681 162.78813711 0.00000000 C 15 14 13 3.641003780000 163.73501590 0.00000000 C 16 15 14 3.874815536681 163.73501590 0.00000000 C 17 16 15 3.765465667368 162.78813711 0.00000000 C 18 17 16 3.873547707253 162.03678460 0.00000000 C 19 18 17 3.761827801462 161.25925578 0.00000000 C 1 2 3 1.222181702711 6.54049068 180.00000000 C 20 19 18 1.443085926706 167.98595251 0.00000000 C 19 18 17 1.348695581667 169.38528561 0.00000000 C 18 17 16 1.474981080441 169.55093790 0.00000000 C 17 16 15 1.370698891547 168.36599806 0.00000000 C 16 15 14 1.472189645149 167.24055760 0.00000000 C 15 14 13 1.220605501029 166.43567977 0.00000000 C 14 13 12 1.318586808931 167.07179560 0.00000000 C 13 12 11 1.207174937841 168.31164037 0.00000000 C 12 11 10 1.330139053336 169.33776172 0.00000000 C 11 10 9 1.222181702711 166.72129730 0.00000000 C 10 9 8 1.443085926706 167.98595251 0.00000000 C 9 8 7 1.348695581667 169.38528561 0.00000000 C 8 7 6 1.474981080441 169.55093790 0.00000000 C 7 6 5 1.370698891547 168.36599806 0.00000000 C 6 5 4 1.472189645149 167.24055760 0.00000000 C 5 4 3 1.220605501029 166.43567977 0.00000000 C 4 3 2 1.318586808931 167.07179560 0.00000000 C 3 2 1 1.207174937841 168.31164037 0.00000000 C 2 1 21 1.330139053336 169.33776172 180.00000000 C 40 2 21 1.094309783929 172.23358483 0.00000000 C 21 1 2 1.213536622245 175.88827856 0.00000000 C 1 2 3 1.443085926706 167.98595251 0.00000000 C 23 19 24 1.213536622245 169.44520093 0.00000000 C 24 18 25 1.094309783929 172.17375592 0.00000000 C 25 17 26 1.201314909048 174.36072200 0.00000000 C 26 16 27 1.090510137305 176.93967827 0.00000000 C 27 15 28 1.202504160000 177.29933613 0.00000000 C 28 14 29 1.090510137305 175.27112153 0.00000000 C 29 13 30 1.201314909048 173.78656128 0.00000000 C 30 12 31 1.094309783929 172.23358483 0.00000000 C 31 11 12 1.213536622245 175.88827856 0.00000000 C 11 10 9 1.443085926706 7.80514588 180.00000000 C 33 9 34 1.213536622245 169.44520093 0.00000000 C 34 8 35 1.094309783929 172.17375592 0.00000000 C 35 7 36 1.201314909048 174.36072200 0.00000000 C 36 6 37 1.090510137305 176.93967827 0.00000000 C 37 5 38 1.202504160000 177.29933613 0.00000000 C 38 4 39 1.090510137305 175.27112153 0.00000000 C 39 3 41 1.201314909048 173.78656128 0.00000000 C 32 10 54 1.262350000000 172.19485412 0.00000000 C 22 20 44 1.262350000000 172.19485412 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.108824307735 0.00000000 0.00000000 C 2 1 0 7.319944333386 161.25925578 0.00000000 C 3 2 1 7.115698878008 162.03678460 0.00000000 C 4 3 2 7.322340183790 162.78813711 0.00000000 C 5 4 3 6.880499996772 163.73501590 0.00000000 C 6 5 4 7.322340183790 163.73501590 0.00000000 C 7 6 5 7.115698878008 162.78813711 0.00000000 C 8 7 6 7.319944333386 162.03678460 0.00000000 C 9 8 7 7.108824307735 161.25925578 0.00000000 C 10 9 8 10.174537481115 160.18080662 0.00000000 C 11 10 9 7.108824307735 160.18080662 0.00000000 C 12 11 10 7.319944333386 161.25925578 0.00000000 C 13 12 11 7.115698878008 162.03678460 0.00000000 C 14 13 12 7.322340183790 162.78813711 0.00000000 C 15 14 13 6.880499996772 163.73501590 0.00000000 C 16 15 14 7.322340183790 163.73501590 0.00000000 C 17 16 15 7.115698878008 162.78813711 0.00000000 C 18 17 16 7.319944333386 162.03678460 0.00000000 C 19 18 17 7.108824307735 161.25925578 0.00000000 C 1 2 3 2.309588704014 6.54049068 180.00000000 C 20 19 18 2.727037189190 167.98595251 0.00000000 C 19 18 17 2.548665287381 169.38528561 0.00000000 C 18 17 16 2.787310294748 169.55093790 0.00000000 C 17 16 15 2.590245517093 168.36599806 0.00000000 C 16 15 14 2.782035246526 167.24055760 0.00000000 C 15 14 13 2.306610114502 166.43567977 0.00000000 C 14 13 12 2.491767952680 167.07179560 0.00000000 C 13 12 11 2.281230028252 168.31164037 0.00000000 C 12 11 10 2.513598530837 169.33776172 0.00000000 C 11 10 9 2.309588704014 166.72129730 0.00000000 C 10 9 8 2.727037189190 167.98595251 0.00000000 C 9 8 7 2.548665287381 169.38528561 0.00000000 C 8 7 6 2.787310294748 169.55093790 0.00000000 C 7 6 5 2.590245517093 168.36599806 0.00000000 C 6 5 4 2.782035246526 167.24055760 0.00000000 C 5 4 3 2.306610114502 166.43567977 0.00000000 C 4 3 2 2.491767952680 167.07179560 0.00000000 C 3 2 1 2.281230028252 168.31164037 0.00000000 C 2 1 21 2.513598530837 169.33776172 180.00000000 C 40 2 21 2.067945797297 172.23358483 0.00000000 C 21 1 2 2.293251869528 175.88827856 0.00000000 C 1 2 3 2.727037189190 167.98595251 0.00000000 C 23 19 24 2.293251869528 169.44520093 0.00000000 C 24 18 25 2.067945797297 172.17375592 0.00000000 C 25 17 26 2.270156178697 174.36072200 0.00000000 C 26 16 27 2.060765505772 176.93967827 0.00000000 C 27 15 28 2.272403537301 177.29933613 0.00000000 C 28 14 29 2.060765505772 175.27112153 0.00000000 C 29 13 30 2.270156178697 173.78656128 0.00000000 C 30 12 31 2.067945797297 172.23358483 0.00000000 C 31 11 12 2.293251869528 175.88827856 0.00000000 C 11 10 9 2.727037189190 7.80514588 180.00000000 C 33 9 34 2.293251869528 169.44520093 0.00000000 C 34 8 35 2.067945797297 172.17375592 0.00000000 C 35 7 36 2.270156178697 174.36072200 0.00000000 C 36 6 37 2.060765505772 176.93967827 0.00000000 C 37 5 38 2.272403537301 177.29933613 0.00000000 C 38 4 39 2.060765505772 175.27112153 0.00000000 C 39 3 41 2.270156178697 173.78656128 0.00000000 C 32 10 54 2.385495785155 172.19485412 0.00000000 C 22 20 44 2.385495785155 172.19485412 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 Atom 50C basis set group => 1 Atom 51C basis set group => 1 Atom 52C basis set group => 1 Atom 53C basis set group => 1 Atom 54C basis set group => 1 Atom 55C basis set group => 1 Atom 56C basis set group => 1 Atom 57C basis set group => 1 Atom 58C basis set group => 1 Atom 59C basis set group => 1 Atom 60C basis set group => 1 Atom 61C 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 Atom 50C basis set group => 1 Atom 51C basis set group => 1 Atom 52C basis set group => 1 Atom 53C basis set group => 1 Atom 54C basis set group => 1 Atom 55C basis set group => 1 Atom 56C basis set group => 1 Atom 57C basis set group => 1 Atom 58C basis set group => 1 Atom 59C basis set group => 1 Atom 60C basis set group => 1 Atom 61C 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28078 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69428 la=0 lb=0: 7932 shell pairs la=1 lb=0: 11246 shell pairs la=1 lb=1: 3932 shell pairs la=2 lb=0: 2702 shell pairs la=2 lb=1: 2018 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 37.18 MB left = 7462.82 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3926.685134846714 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.411e-07 Time for diagonalization ... 0.190 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.215 sec Total time needed ... 0.427 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 ... 1.0000e-11 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 ... 375916 Total number of batches ... 5912 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 93.5 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 .... 1860 General Settings: Integral files IntName .... C62 Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 372 Basis Dimension Dim .... 1178 Nuclear Repulsion ENuc .... 3926.6851348467 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-05 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 .... 1.000e-12 Eh Primitive CutOff TCut .... 1.000e-13 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ 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 ( 0.5 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 371.999568669 EX = -316.318712171 EC = -12.054671199 EX+EC = -328.373383370 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.3 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 2.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** Finished Guess after 9.9 sec Maximum memory used throughout the entire GUESS-calculation: 56.0 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 -2358.1021503945025870 0.00e+00 6.21e-02 1.93e-01 1.69e-01 0.700 2.3 Warning: op=0 Small HOMO/LUMO gap ( 0.003) - skipping pre-diagonalization Will do a full diagonalization 2 -2358.6998509534264485 -5.98e-01 5.43e-02 1.66e-01 8.71e-02 0.700 2.7 ***Turning on AO-DIIS*** 3 -2358.9519443891863375 -2.52e-01 4.19e-02 1.36e-01 3.61e-02 0.700 2.5 4 -2359.1022121395776594 -1.50e-01 9.82e-02 3.35e-01 1.82e-02 0.000 1.8 5 -2359.4209489124627908 -3.19e-01 4.65e-03 1.13e-02 1.28e-02 0.000 1.9 6 -2359.4250873397081705 -4.14e-03 2.00e-03 5.40e-03 3.30e-03 0.000 2.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -2359.4253477778133856 -2.60e-04 7.40e-04 2.28e-03 1.74e-03 2.6 *** Restarting incremental Fock matrix formation *** 8 -2359.4254857286127844 -1.38e-04 5.45e-04 1.21e-03 6.95e-04 1.6 9 -2359.4254655150903091 2.02e-05 3.62e-04 1.07e-03 1.13e-03 1.5 10 -2359.4255482138200932 -8.27e-05 2.72e-04 6.07e-04 4.27e-04 1.5 11 -2359.4255481216182488 9.22e-08 1.83e-04 7.56e-04 3.77e-04 1.7 12 -2359.4255615012657472 -1.34e-05 1.43e-04 6.59e-04 1.09e-04 1.8 13 -2359.4255594642804681 2.04e-06 7.53e-05 2.60e-04 2.27e-04 2.2 14 -2359.4255628085734315 -3.34e-06 3.41e-05 1.01e-04 3.15e-05 1.9 15 -2359.4255625754417451 2.33e-07 2.36e-05 7.37e-05 4.54e-05 3.1 16 -2359.4255629891272292 -4.14e-07 3.68e-05 1.09e-04 8.78e-06 2.5 17 -2359.4255630234906675 -3.44e-08 1.27e-05 3.14e-05 1.30e-05 3.2 18 -2359.4255630577004013 -3.42e-08 2.41e-05 7.93e-05 2.20e-06 2.5 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2359.42556302091316 Eh -64203.23360 eV Components: Nuclear Repulsion : 3926.68513484671394 Eh 106850.53470 eV Electronic Energy : -6286.11069786762710 Eh -171053.76829 eV One Electron Energy: -10972.90565719270853 Eh -298587.94285 eV Two Electron Energy: 4686.79495932508144 Eh 127534.17456 eV Virial components: Potential Energy : -4713.71553967137879 Eh -128266.72079 eV Kinetic Energy : 2354.28997665046518 Eh 64063.48719 eV Virial Ratio : 2.00218137375658 DFT components: N(Alpha) : 186.000024665516 electrons N(Beta) : 186.000024665516 electrons N(Total) : 372.000049331033 electrons E(X) : -322.271575357686 Eh E(C) : -12.125826257428 Eh E(XC) : -334.397401615113 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.4210e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.9350e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.4139e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7408e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2017e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3175e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.123291 -275.4687 1 2.0000 -10.123289 -275.4687 2 2.0000 -10.123252 -275.4677 3 2.0000 -10.123252 -275.4677 4 2.0000 -10.122174 -275.4384 5 2.0000 -10.122174 -275.4384 6 2.0000 -10.122173 -275.4383 7 2.0000 -10.122171 -275.4383 8 2.0000 -10.121032 -275.4073 9 2.0000 -10.121032 -275.4073 10 2.0000 -10.121032 -275.4073 11 2.0000 -10.121030 -275.4072 12 2.0000 -10.117218 -275.3035 13 2.0000 -10.117216 -275.3034 14 2.0000 -10.117214 -275.3034 15 2.0000 -10.117213 -275.3034 16 2.0000 -10.114708 -275.2352 17 2.0000 -10.114708 -275.2352 18 2.0000 -10.114700 -275.2350 19 2.0000 -10.114698 -275.2349 20 2.0000 -10.114306 -275.2243 21 2.0000 -10.114306 -275.2243 22 2.0000 -10.114305 -275.2242 23 2.0000 -10.114303 -275.2242 24 2.0000 -10.105868 -274.9947 25 2.0000 -10.105868 -274.9946 26 2.0000 -10.105867 -274.9946 27 2.0000 -10.105866 -274.9946 28 2.0000 -10.104716 -274.9633 29 2.0000 -10.104716 -274.9633 30 2.0000 -10.104714 -274.9633 31 2.0000 -10.104713 -274.9632 32 2.0000 -10.101573 -274.8778 33 2.0000 -10.101572 -274.8777 34 2.0000 -10.093515 -274.6585 35 2.0000 -10.093514 -274.6585 36 2.0000 -10.093513 -274.6584 37 2.0000 -10.093510 -274.6584 38 2.0000 -10.091499 -274.6037 39 2.0000 -10.091499 -274.6036 40 2.0000 -10.091498 -274.6036 41 2.0000 -10.091494 -274.6035 42 2.0000 -10.084468 -274.4123 43 2.0000 -10.084468 -274.4123 44 2.0000 -10.084468 -274.4123 45 2.0000 -10.084466 -274.4123 46 2.0000 -10.082752 -274.3656 47 2.0000 -10.082750 -274.3656 48 2.0000 -10.080416 -274.3021 49 2.0000 -10.080415 -274.3021 50 2.0000 -10.080317 -274.2994 51 2.0000 -10.080317 -274.2994 52 2.0000 -10.080317 -274.2994 53 2.0000 -10.080315 -274.2993 54 2.0000 -10.077190 -274.2143 55 2.0000 -10.077190 -274.2143 56 2.0000 -10.077189 -274.2143 57 2.0000 -10.077188 -274.2142 58 2.0000 -10.074008 -274.1277 59 2.0000 -10.074008 -274.1277 60 2.0000 -10.074006 -274.1276 61 2.0000 -10.074005 -274.1276 62 2.0000 -0.841659 -22.9027 63 2.0000 -0.841646 -22.9024 64 2.0000 -0.839432 -22.8421 65 2.0000 -0.839262 -22.8375 66 2.0000 -0.837841 -22.7988 67 2.0000 -0.837508 -22.7897 68 2.0000 -0.833736 -22.6871 69 2.0000 -0.832910 -22.6646 70 2.0000 -0.830873 -22.6092 71 2.0000 -0.829357 -22.5679 72 2.0000 -0.826704 -22.4957 73 2.0000 -0.824498 -22.4357 74 2.0000 -0.822872 -22.3915 75 2.0000 -0.820744 -22.3336 76 2.0000 -0.816476 -22.2174 77 2.0000 -0.814226 -22.1562 78 2.0000 -0.813873 -22.1466 79 2.0000 -0.812329 -22.1046 80 2.0000 -0.803460 -21.8633 81 2.0000 -0.803364 -21.8606 82 2.0000 -0.762050 -20.7364 83 2.0000 -0.761274 -20.7153 84 2.0000 -0.757946 -20.6248 85 2.0000 -0.756110 -20.5748 86 2.0000 -0.748918 -20.3791 87 2.0000 -0.745677 -20.2909 88 2.0000 -0.741210 -20.1693 89 2.0000 -0.735481 -20.0134 90 2.0000 -0.735016 -20.0008 91 2.0000 -0.730914 -19.8892 92 2.0000 -0.711398 -19.3581 93 2.0000 -0.709793 -19.3145 94 2.0000 -0.697242 -18.9729 95 2.0000 -0.692124 -18.8336 96 2.0000 -0.690760 -18.7965 97 2.0000 -0.683758 -18.6060 98 2.0000 -0.678927 -18.4745 99 2.0000 -0.674460 -18.3530 100 2.0000 -0.664969 -18.0947 101 2.0000 -0.661351 -17.9963 102 2.0000 -0.659853 -17.9555 103 2.0000 -0.657727 -17.8977 104 2.0000 -0.601892 -16.3783 105 2.0000 -0.600517 -16.3409 106 2.0000 -0.596475 -16.2309 107 2.0000 -0.592617 -16.1259 108 2.0000 -0.588484 -16.0135 109 2.0000 -0.582180 -15.8419 110 2.0000 -0.580515 -15.7966 111 2.0000 -0.574111 -15.6224 112 2.0000 -0.569355 -15.4929 113 2.0000 -0.564566 -15.3626 114 2.0000 -0.559589 -15.2272 115 2.0000 -0.555204 -15.1079 116 2.0000 -0.552148 -15.0247 117 2.0000 -0.548201 -14.9173 118 2.0000 -0.545746 -14.8505 119 2.0000 -0.542891 -14.7728 120 2.0000 -0.541091 -14.7238 121 2.0000 -0.539698 -14.6859 122 2.0000 -0.537309 -14.6209 123 2.0000 -0.537040 -14.6136 124 2.0000 -0.407204 -11.0806 125 2.0000 -0.407178 -11.0799 126 2.0000 -0.407143 -11.0789 127 2.0000 -0.407117 -11.0782 128 2.0000 -0.403919 -10.9912 129 2.0000 -0.403894 -10.9905 130 2.0000 -0.403420 -10.9776 131 2.0000 -0.403398 -10.9770 132 2.0000 -0.401035 -10.9127 133 2.0000 -0.401029 -10.9125 134 2.0000 -0.399954 -10.8833 135 2.0000 -0.399951 -10.8832 136 2.0000 -0.395132 -10.7521 137 2.0000 -0.395126 -10.7519 138 2.0000 -0.392879 -10.6908 139 2.0000 -0.392872 -10.6906 140 2.0000 -0.389655 -10.6030 141 2.0000 -0.389622 -10.6022 142 2.0000 -0.385177 -10.4812 143 2.0000 -0.385136 -10.4801 144 2.0000 -0.383280 -10.4296 145 2.0000 -0.383209 -10.4276 146 2.0000 -0.376950 -10.2573 147 2.0000 -0.376861 -10.2549 148 2.0000 -0.374883 -10.2011 149 2.0000 -0.374769 -10.1980 150 2.0000 -0.368536 -10.0284 151 2.0000 -0.368352 -10.0234 152 2.0000 -0.363350 -9.8872 153 2.0000 -0.363273 -9.8852 154 2.0000 -0.355948 -9.6858 155 2.0000 -0.355787 -9.6814 156 2.0000 -0.355304 -9.6683 157 2.0000 -0.355122 -9.6634 158 2.0000 -0.349222 -9.5028 159 2.0000 -0.348973 -9.4960 160 2.0000 -0.341520 -9.2932 161 2.0000 -0.341356 -9.2888 162 2.0000 -0.339766 -9.2455 163 2.0000 -0.339559 -9.2399 164 2.0000 -0.291643 -7.9360 165 2.0000 -0.291618 -7.9353 166 2.0000 -0.287305 -7.8180 167 2.0000 -0.287236 -7.8161 168 2.0000 -0.284431 -7.7398 169 2.0000 -0.284375 -7.7382 170 2.0000 -0.276077 -7.5124 171 2.0000 -0.275947 -7.5089 172 2.0000 -0.266072 -7.2402 173 2.0000 -0.265700 -7.2301 174 2.0000 -0.254935 -6.9371 175 2.0000 -0.254710 -6.9310 176 2.0000 -0.249656 -6.7935 177 2.0000 -0.249476 -6.7886 178 2.0000 -0.234342 -6.3768 179 2.0000 -0.234176 -6.3722 180 2.0000 -0.232566 -6.3284 181 2.0000 -0.232447 -6.3252 182 2.0000 -0.221418 -6.0251 183 2.0000 -0.221332 -6.0227 184 2.0000 -0.195504 -5.3199 185 2.0000 -0.195361 -5.3161 186 0.0000 -0.190012 -5.1705 187 0.0000 -0.189897 -5.1674 188 0.0000 -0.161544 -4.3958 189 0.0000 -0.161293 -4.3890 190 0.0000 -0.148375 -4.0375 191 0.0000 -0.147904 -4.0247 192 0.0000 -0.146287 -3.9807 193 0.0000 -0.146046 -3.9741 194 0.0000 -0.126169 -3.4332 195 0.0000 -0.125495 -3.4149 196 0.0000 -0.119597 -3.2544 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.094618 1 C : 0.017011 2 C : -0.124614 3 C : -0.028612 4 C : -0.153190 5 C : -0.153180 6 C : -0.028607 7 C : -0.124628 8 C : 0.017017 9 C : -0.094625 10 C : -0.094624 11 C : 0.017018 12 C : -0.124620 13 C : -0.028606 14 C : -0.153192 15 C : -0.153181 16 C : -0.028611 17 C : -0.124624 18 C : 0.017013 19 C : -0.094633 20 C : 0.227280 21 C : -0.153734 22 C : -0.057569 23 C : -0.244756 24 C : -0.009692 25 C : -0.290605 26 C : 0.152384 27 C : 0.252971 28 C : 0.259624 29 C : 0.144814 30 C : 0.227280 31 C : -0.153726 32 C : -0.057567 33 C : -0.244765 34 C : -0.009697 35 C : -0.290599 36 C : 0.152389 37 C : 0.252960 38 C : 0.259624 39 C : 0.144815 40 C : -0.244755 41 C : -0.057575 42 C : -0.153729 43 C : 0.227293 44 C : 0.144820 45 C : 0.259634 46 C : 0.252974 47 C : 0.152380 48 C : -0.290609 49 C : -0.009694 50 C : -0.244758 51 C : -0.057567 52 C : -0.153734 53 C : 0.227291 54 C : 0.144824 55 C : 0.259625 56 C : 0.252980 57 C : 0.152380 58 C : -0.290606 59 C : -0.009695 60 C : 0.206595 61 C : 0.206600 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.459602 s : 3.459602 pz : 0.984092 p : 2.598003 px : 0.979797 py : 0.634114 dz2 : 0.002982 d : 0.037013 dxz : 0.000516 dyz : 0.012044 dx2y2 : 0.009687 dxy : 0.011783 1 C s : 3.408038 s : 3.408038 pz : 0.993805 p : 2.540477 px : 0.885024 py : 0.661648 dz2 : 0.003086 d : 0.034474 dxz : 0.002664 dyz : 0.008393 dx2y2 : 0.010610 dxy : 0.009721 2 C s : 3.474416 s : 3.474416 pz : 0.983242 p : 2.614910 px : 0.802261 py : 0.829407 dz2 : 0.002890 d : 0.035287 dxz : 0.006761 dyz : 0.005112 dx2y2 : 0.011756 dxy : 0.008768 3 C s : 3.385207 s : 3.385207 pz : 0.987901 p : 2.609409 px : 0.703167 py : 0.918341 dz2 : 0.003053 d : 0.033996 dxz : 0.009078 dyz : 0.001813 dx2y2 : 0.010022 dxy : 0.010031 4 C s : 3.393400 s : 3.393400 pz : 0.980328 p : 2.725276 px : 0.776868 py : 0.968080 dz2 : 0.002896 d : 0.034514 dxz : 0.011280 dyz : 0.000188 dx2y2 : 0.008510 dxy : 0.011640 5 C s : 3.393391 s : 3.393391 pz : 0.980328 p : 2.725275 px : 0.776867 py : 0.968080 dz2 : 0.002896 d : 0.034514 dxz : 0.011280 dyz : 0.000188 dx2y2 : 0.008510 dxy : 0.011640 6 C s : 3.385208 s : 3.385208 pz : 0.987901 p : 2.609404 px : 0.703160 py : 0.918343 dz2 : 0.003053 d : 0.033996 dxz : 0.009078 dyz : 0.001813 dx2y2 : 0.010022 dxy : 0.010031 7 C s : 3.474419 s : 3.474419 pz : 0.983242 p : 2.614921 px : 0.802265 py : 0.829414 dz2 : 0.002890 d : 0.035287 dxz : 0.006761 dyz : 0.005112 dx2y2 : 0.011756 dxy : 0.008768 8 C s : 3.408041 s : 3.408041 pz : 0.993805 p : 2.540468 px : 0.885021 py : 0.661642 dz2 : 0.003086 d : 0.034474 dxz : 0.002664 dyz : 0.008393 dx2y2 : 0.010610 dxy : 0.009721 9 C s : 3.459608 s : 3.459608 pz : 0.984092 p : 2.598005 px : 0.979798 py : 0.634114 dz2 : 0.002982 d : 0.037013 dxz : 0.000516 dyz : 0.012044 dx2y2 : 0.009687 dxy : 0.011783 10 C s : 3.459604 s : 3.459604 pz : 0.984092 p : 2.598007 px : 0.979797 py : 0.634118 dz2 : 0.002982 d : 0.037013 dxz : 0.000516 dyz : 0.012044 dx2y2 : 0.009687 dxy : 0.011783 11 C s : 3.408038 s : 3.408038 pz : 0.993805 p : 2.540471 px : 0.885023 py : 0.661643 dz2 : 0.003086 d : 0.034474 dxz : 0.002664 dyz : 0.008393 dx2y2 : 0.010610 dxy : 0.009721 12 C s : 3.474416 s : 3.474416 pz : 0.983242 p : 2.614916 px : 0.802266 py : 0.829408 dz2 : 0.002890 d : 0.035287 dxz : 0.006761 dyz : 0.005112 dx2y2 : 0.011756 dxy : 0.008768 13 C s : 3.385207 s : 3.385207 pz : 0.987901 p : 2.609404 px : 0.703162 py : 0.918340 dz2 : 0.003053 d : 0.033996 dxz : 0.009078 dyz : 0.001813 dx2y2 : 0.010022 dxy : 0.010031 14 C s : 3.393398 s : 3.393398 pz : 0.980328 p : 2.725280 px : 0.776872 py : 0.968080 dz2 : 0.002896 d : 0.034514 dxz : 0.011280 dyz : 0.000188 dx2y2 : 0.008510 dxy : 0.011640 15 C s : 3.393392 s : 3.393392 pz : 0.980328 p : 2.725275 px : 0.776866 py : 0.968080 dz2 : 0.002896 d : 0.034514 dxz : 0.011280 dyz : 0.000188 dx2y2 : 0.008510 dxy : 0.011640 16 C s : 3.385209 s : 3.385209 pz : 0.987901 p : 2.609406 px : 0.703162 py : 0.918343 dz2 : 0.003053 d : 0.033996 dxz : 0.009078 dyz : 0.001813 dx2y2 : 0.010022 dxy : 0.010031 17 C s : 3.474422 s : 3.474422 pz : 0.983242 p : 2.614914 px : 0.802261 py : 0.829411 dz2 : 0.002890 d : 0.035287 dxz : 0.006761 dyz : 0.005112 dx2y2 : 0.011756 dxy : 0.008768 18 C s : 3.408040 s : 3.408040 pz : 0.993805 p : 2.540473 px : 0.885022 py : 0.661645 dz2 : 0.003086 d : 0.034474 dxz : 0.002664 dyz : 0.008393 dx2y2 : 0.010610 dxy : 0.009721 19 C s : 3.459609 s : 3.459609 pz : 0.984092 p : 2.598011 px : 0.979799 py : 0.634120 dz2 : 0.002982 d : 0.037013 dxz : 0.000516 dyz : 0.012044 dx2y2 : 0.009687 dxy : 0.011783 20 C s : 3.377930 s : 3.377930 pz : 0.988689 p : 2.346899 px : 0.937077 py : 0.421133 dz2 : 0.003381 d : 0.047891 dxz : 0.001250 dyz : 0.015925 dx2y2 : 0.011974 dxy : 0.015362 21 C s : 3.452812 s : 3.452812 pz : 0.990189 p : 2.666634 px : 0.991914 py : 0.684531 dz2 : 0.002969 d : 0.034288 dxz : 0.000083 dyz : 0.011121 dx2y2 : 0.008817 dxy : 0.011299 22 C s : 3.402224 s : 3.402224 pz : 0.980461 p : 2.613375 px : 0.886856 py : 0.746057 dz2 : 0.003195 d : 0.041970 dxz : 0.002060 dyz : 0.012550 dx2y2 : 0.011451 dxy : 0.012714 23 C s : 3.511552 s : 3.511552 pz : 0.983050 p : 2.691308 px : 0.839473 py : 0.868785 dz2 : 0.002819 d : 0.041897 dxz : 0.006333 dyz : 0.009001 dx2y2 : 0.014899 dxy : 0.008844 24 C s : 3.417083 s : 3.417083 pz : 0.990562 p : 2.551451 px : 0.661816 py : 0.899073 dz2 : 0.003156 d : 0.041159 dxz : 0.010343 dyz : 0.003928 dx2y2 : 0.013492 dxy : 0.010239 25 C s : 3.630256 s : 3.630256 pz : 0.983060 p : 2.618243 px : 0.702340 py : 0.932843 dz2 : 0.002837 d : 0.042107 dxz : 0.014342 dyz : 0.001026 dx2y2 : 0.010527 dxy : 0.013375 26 C s : 3.457071 s : 3.457071 pz : 0.987588 p : 2.342193 px : 0.372915 py : 0.981690 dz2 : 0.003363 d : 0.048352 dxz : 0.017490 dyz : 0.000016 dx2y2 : 0.010098 dxy : 0.017386 27 C s : 3.405696 s : 3.405696 pz : 0.982090 p : 2.291631 px : 0.427642 py : 0.881898 dz2 : 0.003222 d : 0.049701 dxz : 0.016687 dyz : 0.001701 dx2y2 : 0.012188 dxy : 0.015903 28 C s : 3.415005 s : 3.415005 pz : 0.984040 p : 2.275573 px : 0.566509 py : 0.725024 dz2 : 0.003386 d : 0.049798 dxz : 0.011695 dyz : 0.006443 dx2y2 : 0.017326 dxy : 0.010948 29 C s : 3.430915 s : 3.430915 pz : 0.981814 p : 2.375254 px : 0.848534 py : 0.544906 dz2 : 0.003190 d : 0.049017 dxz : 0.006205 dyz : 0.011992 dx2y2 : 0.017520 dxy : 0.010110 30 C s : 3.377929 s : 3.377929 pz : 0.988689 p : 2.346900 px : 0.937077 py : 0.421134 dz2 : 0.003381 d : 0.047891 dxz : 0.001250 dyz : 0.015925 dx2y2 : 0.011974 dxy : 0.015362 31 C s : 3.452812 s : 3.452812 pz : 0.990189 p : 2.666625 px : 0.991914 py : 0.684522 dz2 : 0.002969 d : 0.034288 dxz : 0.000083 dyz : 0.011121 dx2y2 : 0.008817 dxy : 0.011299 32 C s : 3.402225 s : 3.402225 pz : 0.980461 p : 2.613373 px : 0.886855 py : 0.746056 dz2 : 0.003195 d : 0.041970 dxz : 0.002060 dyz : 0.012550 dx2y2 : 0.011451 dxy : 0.012714 33 C s : 3.511557 s : 3.511557 pz : 0.983050 p : 2.691312 px : 0.839475 py : 0.868787 dz2 : 0.002819 d : 0.041897 dxz : 0.006333 dyz : 0.009001 dx2y2 : 0.014899 dxy : 0.008844 34 C s : 3.417081 s : 3.417081 pz : 0.990562 p : 2.551458 px : 0.661820 py : 0.899075 dz2 : 0.003156 d : 0.041159 dxz : 0.010343 dyz : 0.003928 dx2y2 : 0.013492 dxy : 0.010239 35 C s : 3.630256 s : 3.630256 pz : 0.983060 p : 2.618236 px : 0.702335 py : 0.932841 dz2 : 0.002837 d : 0.042107 dxz : 0.014342 dyz : 0.001026 dx2y2 : 0.010527 dxy : 0.013375 36 C s : 3.457068 s : 3.457068 pz : 0.987588 p : 2.342192 px : 0.372914 py : 0.981690 dz2 : 0.003363 d : 0.048352 dxz : 0.017490 dyz : 0.000016 dx2y2 : 0.010098 dxy : 0.017386 37 C s : 3.405699 s : 3.405699 pz : 0.982090 p : 2.291640 px : 0.427651 py : 0.881898 dz2 : 0.003222 d : 0.049701 dxz : 0.016687 dyz : 0.001701 dx2y2 : 0.012188 dxy : 0.015903 38 C s : 3.415006 s : 3.415006 pz : 0.984040 p : 2.275571 px : 0.566507 py : 0.725024 dz2 : 0.003386 d : 0.049798 dxz : 0.011695 dyz : 0.006443 dx2y2 : 0.017326 dxy : 0.010948 39 C s : 3.430914 s : 3.430914 pz : 0.981814 p : 2.375253 px : 0.848533 py : 0.544906 dz2 : 0.003190 d : 0.049017 dxz : 0.006205 dyz : 0.011992 dx2y2 : 0.017520 dxy : 0.010110 40 C s : 3.511555 s : 3.511555 pz : 0.983050 p : 2.691304 px : 0.839472 py : 0.868781 dz2 : 0.002819 d : 0.041897 dxz : 0.006333 dyz : 0.009001 dx2y2 : 0.014899 dxy : 0.008844 41 C s : 3.402221 s : 3.402221 pz : 0.980461 p : 2.613384 px : 0.886856 py : 0.746067 dz2 : 0.003195 d : 0.041970 dxz : 0.002060 dyz : 0.012550 dx2y2 : 0.011451 dxy : 0.012714 42 C s : 3.452813 s : 3.452813 pz : 0.990189 p : 2.666628 px : 0.991914 py : 0.684525 dz2 : 0.002969 d : 0.034288 dxz : 0.000083 dyz : 0.011121 dx2y2 : 0.008817 dxy : 0.011299 43 C s : 3.377929 s : 3.377929 pz : 0.988689 p : 2.346888 px : 0.937078 py : 0.421120 dz2 : 0.003381 d : 0.047891 dxz : 0.001250 dyz : 0.015925 dx2y2 : 0.011974 dxy : 0.015362 44 C s : 3.430921 s : 3.430921 pz : 0.981814 p : 2.375241 px : 0.848528 py : 0.544899 dz2 : 0.003190 d : 0.049017 dxz : 0.006205 dyz : 0.011992 dx2y2 : 0.017520 dxy : 0.010110 45 C s : 3.415005 s : 3.415005 pz : 0.984040 p : 2.275563 px : 0.566499 py : 0.725024 dz2 : 0.003386 d : 0.049798 dxz : 0.011695 dyz : 0.006443 dx2y2 : 0.017326 dxy : 0.010948 46 C s : 3.405695 s : 3.405695 pz : 0.982090 p : 2.291629 px : 0.427640 py : 0.881899 dz2 : 0.003222 d : 0.049701 dxz : 0.016687 dyz : 0.001701 dx2y2 : 0.012188 dxy : 0.015903 47 C s : 3.457078 s : 3.457078 pz : 0.987588 p : 2.342190 px : 0.372912 py : 0.981690 dz2 : 0.003363 d : 0.048352 dxz : 0.017490 dyz : 0.000016 dx2y2 : 0.010098 dxy : 0.017386 48 C s : 3.630255 s : 3.630255 pz : 0.983060 p : 2.618247 px : 0.702344 py : 0.932843 dz2 : 0.002837 d : 0.042107 dxz : 0.014342 dyz : 0.001026 dx2y2 : 0.010527 dxy : 0.013375 49 C s : 3.417083 s : 3.417083 pz : 0.990562 p : 2.551452 px : 0.661819 py : 0.899070 dz2 : 0.003156 d : 0.041159 dxz : 0.010343 dyz : 0.003928 dx2y2 : 0.013492 dxy : 0.010239 50 C s : 3.511555 s : 3.511555 pz : 0.983050 p : 2.691307 px : 0.839475 py : 0.868782 dz2 : 0.002819 d : 0.041897 dxz : 0.006333 dyz : 0.009001 dx2y2 : 0.014899 dxy : 0.008844 51 C s : 3.402220 s : 3.402220 pz : 0.980461 p : 2.613378 px : 0.886855 py : 0.746062 dz2 : 0.003195 d : 0.041970 dxz : 0.002060 dyz : 0.012550 dx2y2 : 0.011451 dxy : 0.012714 52 C s : 3.452813 s : 3.452813 pz : 0.990189 p : 2.666633 px : 0.991914 py : 0.684530 dz2 : 0.002969 d : 0.034288 dxz : 0.000083 dyz : 0.011121 dx2y2 : 0.008817 dxy : 0.011299 53 C s : 3.377929 s : 3.377929 pz : 0.988689 p : 2.346889 px : 0.937078 py : 0.421122 dz2 : 0.003381 d : 0.047891 dxz : 0.001250 dyz : 0.015925 dx2y2 : 0.011974 dxy : 0.015362 54 C s : 3.430916 s : 3.430916 pz : 0.981814 p : 2.375244 px : 0.848529 py : 0.544900 dz2 : 0.003190 d : 0.049017 dxz : 0.006205 dyz : 0.011992 dx2y2 : 0.017520 dxy : 0.010110 55 C s : 3.415004 s : 3.415004 pz : 0.984040 p : 2.275573 px : 0.566505 py : 0.725028 dz2 : 0.003386 d : 0.049798 dxz : 0.011695 dyz : 0.006443 dx2y2 : 0.017326 dxy : 0.010948 56 C s : 3.405698 s : 3.405698 pz : 0.982090 p : 2.291620 px : 0.427632 py : 0.881898 dz2 : 0.003222 d : 0.049701 dxz : 0.016687 dyz : 0.001701 dx2y2 : 0.012188 dxy : 0.015903 57 C s : 3.457078 s : 3.457078 pz : 0.987588 p : 2.342190 px : 0.372912 py : 0.981690 dz2 : 0.003363 d : 0.048352 dxz : 0.017490 dyz : 0.000016 dx2y2 : 0.010098 dxy : 0.017386 58 C s : 3.630249 s : 3.630249 pz : 0.983060 p : 2.618251 px : 0.702348 py : 0.932842 dz2 : 0.002837 d : 0.042107 dxz : 0.014342 dyz : 0.001026 dx2y2 : 0.010527 dxy : 0.013375 59 C s : 3.417082 s : 3.417082 pz : 0.990562 p : 2.551454 px : 0.661821 py : 0.899071 dz2 : 0.003156 d : 0.041159 dxz : 0.010343 dyz : 0.003928 dx2y2 : 0.013492 dxy : 0.010239 60 C s : 3.355850 s : 3.355850 pz : 0.986543 p : 2.392938 px : 0.985195 py : 0.421200 dz2 : 0.003359 d : 0.044617 dxz : 0.000001 dyz : 0.015554 dx2y2 : 0.010081 dxy : 0.015622 61 C s : 3.355848 s : 3.355848 pz : 0.986543 p : 2.392934 px : 0.985195 py : 0.421196 dz2 : 0.003359 d : 0.044617 dxz : 0.000001 dyz : 0.015554 dx2y2 : 0.010081 dxy : 0.015622 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.014256 1 C : 0.021196 2 C : 0.027468 3 C : 0.018143 4 C : 0.022150 5 C : 0.022150 6 C : 0.018143 7 C : 0.027468 8 C : 0.021196 9 C : 0.014256 10 C : 0.014256 11 C : 0.021196 12 C : 0.027468 13 C : 0.018143 14 C : 0.022150 15 C : 0.022150 16 C : 0.018143 17 C : 0.027468 18 C : 0.021196 19 C : 0.014256 20 C : -0.024326 21 C : 0.003851 22 C : -0.000217 23 C : 0.010920 24 C : 0.002460 25 C : 0.013435 26 C : -0.017129 27 C : -0.026492 28 C : -0.031449 29 C : -0.023754 30 C : -0.024326 31 C : 0.003851 32 C : -0.000217 33 C : 0.010920 34 C : 0.002460 35 C : 0.013435 36 C : -0.017129 37 C : -0.026492 38 C : -0.031449 39 C : -0.023754 40 C : 0.010920 41 C : -0.000217 42 C : 0.003851 43 C : -0.024326 44 C : -0.023754 45 C : -0.031449 46 C : -0.026492 47 C : -0.017129 48 C : 0.013435 49 C : 0.002460 50 C : 0.010920 51 C : -0.000217 52 C : 0.003851 53 C : -0.024326 54 C : -0.023754 55 C : -0.031449 56 C : -0.026492 57 C : -0.017129 58 C : 0.013435 59 C : 0.002460 60 C : -0.021022 61 C : -0.021022 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.889704 s : 2.889704 pz : 0.975099 p : 3.029456 px : 0.979671 py : 1.074687 dz2 : 0.005387 d : 0.066584 dxz : 0.000908 dyz : 0.021570 dx2y2 : 0.016990 dxy : 0.021727 1 C s : 2.898161 s : 2.898161 pz : 0.978410 p : 3.021012 px : 0.992539 py : 1.050062 dz2 : 0.005006 d : 0.059632 dxz : 0.004736 dyz : 0.014972 dx2y2 : 0.018377 dxy : 0.016540 2 C s : 2.891815 s : 2.891815 pz : 0.973439 p : 3.018266 px : 1.028810 py : 1.016017 dz2 : 0.005201 d : 0.062452 dxz : 0.011831 dyz : 0.008953 dx2y2 : 0.020761 dxy : 0.015705 3 C s : 2.899500 s : 2.899500 pz : 0.976915 p : 3.023452 px : 1.052835 py : 0.993702 dz2 : 0.004943 d : 0.058905 dxz : 0.016255 dyz : 0.003214 dx2y2 : 0.017308 dxy : 0.017186 4 C s : 2.895272 s : 2.895272 pz : 0.974575 p : 3.021767 px : 1.069843 py : 0.977348 dz2 : 0.005133 d : 0.060812 dxz : 0.019710 dyz : 0.000308 dx2y2 : 0.015353 dxy : 0.020307 5 C s : 2.895272 s : 2.895272 pz : 0.974575 p : 3.021767 px : 1.069843 py : 0.977348 dz2 : 0.005133 d : 0.060812 dxz : 0.019710 dyz : 0.000308 dx2y2 : 0.015353 dxy : 0.020307 6 C s : 2.899500 s : 2.899500 pz : 0.976915 p : 3.023452 px : 1.052835 py : 0.993702 dz2 : 0.004943 d : 0.058905 dxz : 0.016255 dyz : 0.003214 dx2y2 : 0.017308 dxy : 0.017186 7 C s : 2.891815 s : 2.891815 pz : 0.973439 p : 3.018266 px : 1.028810 py : 1.016017 dz2 : 0.005201 d : 0.062452 dxz : 0.011831 dyz : 0.008953 dx2y2 : 0.020761 dxy : 0.015705 8 C s : 2.898161 s : 2.898161 pz : 0.978410 p : 3.021012 px : 0.992539 py : 1.050062 dz2 : 0.005006 d : 0.059632 dxz : 0.004736 dyz : 0.014972 dx2y2 : 0.018377 dxy : 0.016540 9 C s : 2.889704 s : 2.889704 pz : 0.975099 p : 3.029456 px : 0.979671 py : 1.074687 dz2 : 0.005387 d : 0.066584 dxz : 0.000908 dyz : 0.021570 dx2y2 : 0.016990 dxy : 0.021727 10 C s : 2.889704 s : 2.889704 pz : 0.975099 p : 3.029456 px : 0.979671 py : 1.074687 dz2 : 0.005387 d : 0.066584 dxz : 0.000908 dyz : 0.021570 dx2y2 : 0.016990 dxy : 0.021727 11 C s : 2.898161 s : 2.898161 pz : 0.978410 p : 3.021012 px : 0.992539 py : 1.050062 dz2 : 0.005006 d : 0.059632 dxz : 0.004736 dyz : 0.014972 dx2y2 : 0.018377 dxy : 0.016540 12 C s : 2.891815 s : 2.891815 pz : 0.973439 p : 3.018266 px : 1.028810 py : 1.016017 dz2 : 0.005201 d : 0.062452 dxz : 0.011831 dyz : 0.008953 dx2y2 : 0.020761 dxy : 0.015705 13 C s : 2.899500 s : 2.899500 pz : 0.976915 p : 3.023452 px : 1.052835 py : 0.993702 dz2 : 0.004943 d : 0.058905 dxz : 0.016255 dyz : 0.003214 dx2y2 : 0.017308 dxy : 0.017186 14 C s : 2.895272 s : 2.895272 pz : 0.974575 p : 3.021767 px : 1.069843 py : 0.977348 dz2 : 0.005133 d : 0.060812 dxz : 0.019710 dyz : 0.000308 dx2y2 : 0.015353 dxy : 0.020307 15 C s : 2.895272 s : 2.895272 pz : 0.974575 p : 3.021767 px : 1.069843 py : 0.977348 dz2 : 0.005133 d : 0.060812 dxz : 0.019710 dyz : 0.000308 dx2y2 : 0.015353 dxy : 0.020307 16 C s : 2.899500 s : 2.899500 pz : 0.976915 p : 3.023452 px : 1.052835 py : 0.993702 dz2 : 0.004943 d : 0.058905 dxz : 0.016255 dyz : 0.003214 dx2y2 : 0.017308 dxy : 0.017186 17 C s : 2.891815 s : 2.891815 pz : 0.973439 p : 3.018266 px : 1.028810 py : 1.016017 dz2 : 0.005201 d : 0.062452 dxz : 0.011831 dyz : 0.008953 dx2y2 : 0.020761 dxy : 0.015705 18 C s : 2.898161 s : 2.898161 pz : 0.978410 p : 3.021012 px : 0.992539 py : 1.050062 dz2 : 0.005006 d : 0.059632 dxz : 0.004736 dyz : 0.014972 dx2y2 : 0.018377 dxy : 0.016540 19 C s : 2.889704 s : 2.889704 pz : 0.975099 p : 3.029456 px : 0.979671 py : 1.074687 dz2 : 0.005387 d : 0.066584 dxz : 0.000908 dyz : 0.021570 dx2y2 : 0.016990 dxy : 0.021727 20 C s : 2.851788 s : 2.851788 pz : 0.971254 p : 3.077890 px : 0.979449 py : 1.127187 dz2 : 0.007061 d : 0.094649 dxz : 0.002391 dyz : 0.030697 dx2y2 : 0.024543 dxy : 0.029957 21 C s : 2.901531 s : 2.901531 pz : 0.980611 p : 3.034312 px : 0.983718 py : 1.069982 dz2 : 0.005148 d : 0.060306 dxz : 0.000120 dyz : 0.019625 dx2y2 : 0.015360 dxy : 0.020052 22 C s : 2.871571 s : 2.871571 pz : 0.971742 p : 3.049841 px : 0.991593 py : 1.086505 dz2 : 0.006049 d : 0.078805 dxz : 0.003796 dyz : 0.023413 dx2y2 : 0.022003 dxy : 0.023543 23 C s : 2.861589 s : 2.861589 pz : 0.972100 p : 3.045457 px : 1.023845 py : 1.049512 dz2 : 0.006591 d : 0.082034 dxz : 0.011528 dyz : 0.016251 dx2y2 : 0.027661 dxy : 0.020003 24 C s : 2.871654 s : 2.871654 pz : 0.975335 p : 3.048539 px : 1.067763 py : 1.005441 dz2 : 0.005970 d : 0.077346 dxz : 0.019341 dyz : 0.007321 dx2y2 : 0.025051 dxy : 0.019663 25 C s : 2.859924 s : 2.859924 pz : 0.970349 p : 3.044359 px : 1.096818 py : 0.977192 dz2 : 0.006643 d : 0.082283 dxz : 0.025943 dyz : 0.001867 dx2y2 : 0.021913 dxy : 0.025916 26 C s : 2.848384 s : 2.848384 pz : 0.968243 p : 3.072622 px : 1.139353 py : 0.965026 dz2 : 0.007030 d : 0.096124 dxz : 0.034015 dyz : 0.000029 dx2y2 : 0.021135 dxy : 0.033915 27 C s : 2.841818 s : 2.841818 pz : 0.968155 p : 3.082360 px : 1.130019 py : 0.984186 dz2 : 0.007718 d : 0.102313 dxz : 0.032373 dyz : 0.003298 dx2y2 : 0.027315 dxy : 0.031610 28 C s : 2.847280 s : 2.847280 pz : 0.968633 p : 3.083985 px : 1.083001 py : 1.032351 dz2 : 0.007301 d : 0.100184 dxz : 0.022896 dyz : 0.012576 dx2y2 : 0.034354 dxy : 0.023056 29 C s : 2.844598 s : 2.844598 pz : 0.968320 p : 3.078603 px : 1.028191 py : 1.082091 dz2 : 0.007589 d : 0.100554 dxz : 0.011913 dyz : 0.023247 dx2y2 : 0.034179 dxy : 0.023625 30 C s : 2.851788 s : 2.851788 pz : 0.971254 p : 3.077890 px : 0.979449 py : 1.127187 dz2 : 0.007061 d : 0.094649 dxz : 0.002391 dyz : 0.030697 dx2y2 : 0.024543 dxy : 0.029957 31 C s : 2.901531 s : 2.901531 pz : 0.980611 p : 3.034312 px : 0.983718 py : 1.069982 dz2 : 0.005148 d : 0.060306 dxz : 0.000120 dyz : 0.019625 dx2y2 : 0.015360 dxy : 0.020052 32 C s : 2.871571 s : 2.871571 pz : 0.971742 p : 3.049841 px : 0.991593 py : 1.086505 dz2 : 0.006049 d : 0.078805 dxz : 0.003796 dyz : 0.023413 dx2y2 : 0.022003 dxy : 0.023543 33 C s : 2.861589 s : 2.861589 pz : 0.972100 p : 3.045457 px : 1.023845 py : 1.049512 dz2 : 0.006591 d : 0.082034 dxz : 0.011528 dyz : 0.016251 dx2y2 : 0.027661 dxy : 0.020003 34 C s : 2.871654 s : 2.871654 pz : 0.975335 p : 3.048539 px : 1.067763 py : 1.005441 dz2 : 0.005970 d : 0.077346 dxz : 0.019341 dyz : 0.007321 dx2y2 : 0.025051 dxy : 0.019663 35 C s : 2.859924 s : 2.859924 pz : 0.970349 p : 3.044359 px : 1.096818 py : 0.977192 dz2 : 0.006643 d : 0.082283 dxz : 0.025943 dyz : 0.001867 dx2y2 : 0.021913 dxy : 0.025916 36 C s : 2.848384 s : 2.848384 pz : 0.968243 p : 3.072622 px : 1.139353 py : 0.965026 dz2 : 0.007030 d : 0.096124 dxz : 0.034015 dyz : 0.000029 dx2y2 : 0.021135 dxy : 0.033915 37 C s : 2.841818 s : 2.841818 pz : 0.968155 p : 3.082360 px : 1.130019 py : 0.984186 dz2 : 0.007718 d : 0.102313 dxz : 0.032373 dyz : 0.003298 dx2y2 : 0.027315 dxy : 0.031610 38 C s : 2.847280 s : 2.847280 pz : 0.968633 p : 3.083985 px : 1.083001 py : 1.032351 dz2 : 0.007301 d : 0.100184 dxz : 0.022896 dyz : 0.012576 dx2y2 : 0.034354 dxy : 0.023056 39 C s : 2.844598 s : 2.844598 pz : 0.968320 p : 3.078603 px : 1.028191 py : 1.082091 dz2 : 0.007589 d : 0.100554 dxz : 0.011913 dyz : 0.023247 dx2y2 : 0.034179 dxy : 0.023625 40 C s : 2.861589 s : 2.861589 pz : 0.972100 p : 3.045457 px : 1.023845 py : 1.049512 dz2 : 0.006591 d : 0.082034 dxz : 0.011528 dyz : 0.016251 dx2y2 : 0.027661 dxy : 0.020003 41 C s : 2.871571 s : 2.871571 pz : 0.971742 p : 3.049841 px : 0.991593 py : 1.086505 dz2 : 0.006049 d : 0.078805 dxz : 0.003796 dyz : 0.023413 dx2y2 : 0.022003 dxy : 0.023543 42 C s : 2.901531 s : 2.901531 pz : 0.980611 p : 3.034312 px : 0.983718 py : 1.069982 dz2 : 0.005148 d : 0.060306 dxz : 0.000120 dyz : 0.019625 dx2y2 : 0.015360 dxy : 0.020052 43 C s : 2.851788 s : 2.851788 pz : 0.971254 p : 3.077890 px : 0.979449 py : 1.127187 dz2 : 0.007061 d : 0.094649 dxz : 0.002391 dyz : 0.030697 dx2y2 : 0.024543 dxy : 0.029957 44 C s : 2.844598 s : 2.844598 pz : 0.968320 p : 3.078603 px : 1.028191 py : 1.082091 dz2 : 0.007589 d : 0.100554 dxz : 0.011913 dyz : 0.023247 dx2y2 : 0.034179 dxy : 0.023625 45 C s : 2.847280 s : 2.847280 pz : 0.968633 p : 3.083985 px : 1.083001 py : 1.032351 dz2 : 0.007301 d : 0.100184 dxz : 0.022896 dyz : 0.012576 dx2y2 : 0.034354 dxy : 0.023056 46 C s : 2.841818 s : 2.841818 pz : 0.968155 p : 3.082360 px : 1.130019 py : 0.984186 dz2 : 0.007718 d : 0.102313 dxz : 0.032373 dyz : 0.003298 dx2y2 : 0.027315 dxy : 0.031610 47 C s : 2.848384 s : 2.848384 pz : 0.968243 p : 3.072622 px : 1.139353 py : 0.965026 dz2 : 0.007030 d : 0.096124 dxz : 0.034015 dyz : 0.000029 dx2y2 : 0.021135 dxy : 0.033915 48 C s : 2.859924 s : 2.859924 pz : 0.970349 p : 3.044359 px : 1.096818 py : 0.977192 dz2 : 0.006643 d : 0.082283 dxz : 0.025943 dyz : 0.001867 dx2y2 : 0.021913 dxy : 0.025916 49 C s : 2.871654 s : 2.871654 pz : 0.975335 p : 3.048539 px : 1.067763 py : 1.005441 dz2 : 0.005970 d : 0.077346 dxz : 0.019341 dyz : 0.007321 dx2y2 : 0.025051 dxy : 0.019663 50 C s : 2.861589 s : 2.861589 pz : 0.972100 p : 3.045457 px : 1.023845 py : 1.049512 dz2 : 0.006591 d : 0.082034 dxz : 0.011528 dyz : 0.016251 dx2y2 : 0.027661 dxy : 0.020003 51 C s : 2.871571 s : 2.871571 pz : 0.971742 p : 3.049841 px : 0.991593 py : 1.086505 dz2 : 0.006049 d : 0.078805 dxz : 0.003796 dyz : 0.023413 dx2y2 : 0.022003 dxy : 0.023543 52 C s : 2.901531 s : 2.901531 pz : 0.980611 p : 3.034312 px : 0.983718 py : 1.069982 dz2 : 0.005148 d : 0.060306 dxz : 0.000120 dyz : 0.019625 dx2y2 : 0.015360 dxy : 0.020052 53 C s : 2.851788 s : 2.851788 pz : 0.971254 p : 3.077890 px : 0.979449 py : 1.127187 dz2 : 0.007061 d : 0.094649 dxz : 0.002391 dyz : 0.030697 dx2y2 : 0.024543 dxy : 0.029957 54 C s : 2.844598 s : 2.844598 pz : 0.968320 p : 3.078603 px : 1.028191 py : 1.082091 dz2 : 0.007589 d : 0.100554 dxz : 0.011913 dyz : 0.023247 dx2y2 : 0.034179 dxy : 0.023625 55 C s : 2.847280 s : 2.847280 pz : 0.968633 p : 3.083985 px : 1.083001 py : 1.032351 dz2 : 0.007301 d : 0.100184 dxz : 0.022896 dyz : 0.012576 dx2y2 : 0.034354 dxy : 0.023056 56 C s : 2.841818 s : 2.841818 pz : 0.968155 p : 3.082360 px : 1.130019 py : 0.984186 dz2 : 0.007718 d : 0.102313 dxz : 0.032373 dyz : 0.003298 dx2y2 : 0.027315 dxy : 0.031610 57 C s : 2.848384 s : 2.848384 pz : 0.968243 p : 3.072622 px : 1.139353 py : 0.965026 dz2 : 0.007030 d : 0.096124 dxz : 0.034015 dyz : 0.000029 dx2y2 : 0.021135 dxy : 0.033915 58 C s : 2.859924 s : 2.859924 pz : 0.970349 p : 3.044359 px : 1.096818 py : 0.977192 dz2 : 0.006643 d : 0.082283 dxz : 0.025943 dyz : 0.001867 dx2y2 : 0.021913 dxy : 0.025916 59 C s : 2.871654 s : 2.871654 pz : 0.975335 p : 3.048539 px : 1.067763 py : 1.005441 dz2 : 0.005970 d : 0.077346 dxz : 0.019341 dyz : 0.007321 dx2y2 : 0.025051 dxy : 0.019663 60 C s : 2.870091 s : 2.870091 pz : 0.973866 p : 3.065834 px : 0.971726 py : 1.120242 dz2 : 0.006445 d : 0.085097 dxz : 0.000001 dyz : 0.029569 dx2y2 : 0.019338 dxy : 0.029744 61 C s : 2.870091 s : 2.870091 pz : 0.973866 p : 3.065834 px : 0.971726 py : 1.120242 dz2 : 0.006445 d : 0.085097 dxz : 0.000001 dyz : 0.029569 dx2y2 : 0.019338 dxy : 0.029744 ***************************** * 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 6.0946 6.0000 -0.0946 3.4432 3.4432 -0.0000 1 C 5.9830 6.0000 0.0170 3.6798 3.6798 -0.0000 2 C 6.1246 6.0000 -0.1246 3.7039 3.7039 0.0000 3 C 6.0286 6.0000 -0.0286 3.7362 3.7362 -0.0000 4 C 6.1532 6.0000 -0.1532 3.9006 3.9006 -0.0000 5 C 6.1532 6.0000 -0.1532 3.9006 3.9006 -0.0000 6 C 6.0286 6.0000 -0.0286 3.7362 3.7362 0.0000 7 C 6.1246 6.0000 -0.1246 3.7040 3.7040 0.0000 8 C 5.9830 6.0000 0.0170 3.6798 3.6798 0.0000 9 C 6.0946 6.0000 -0.0946 3.4432 3.4432 -0.0000 10 C 6.0946 6.0000 -0.0946 3.4432 3.4432 -0.0000 11 C 5.9830 6.0000 0.0170 3.6798 3.6798 -0.0000 12 C 6.1246 6.0000 -0.1246 3.7039 3.7039 -0.0000 13 C 6.0286 6.0000 -0.0286 3.7362 3.7362 0.0000 14 C 6.1532 6.0000 -0.1532 3.9006 3.9006 -0.0000 15 C 6.1532 6.0000 -0.1532 3.9006 3.9006 -0.0000 16 C 6.0286 6.0000 -0.0286 3.7362 3.7362 0.0000 17 C 6.1246 6.0000 -0.1246 3.7039 3.7039 0.0000 18 C 5.9830 6.0000 0.0170 3.6798 3.6798 -0.0000 19 C 6.0946 6.0000 -0.0946 3.4432 3.4432 0.0000 20 C 5.7727 6.0000 0.2273 3.0814 3.0814 0.0000 21 C 6.1537 6.0000 -0.1537 3.5461 3.5461 0.0000 22 C 6.0576 6.0000 -0.0576 3.4297 3.4297 -0.0000 23 C 6.2448 6.0000 -0.2448 3.4503 3.4503 -0.0000 24 C 6.0097 6.0000 -0.0097 3.3599 3.3599 0.0000 25 C 6.2906 6.0000 -0.2906 3.2889 3.2889 0.0000 26 C 5.8476 6.0000 0.1524 2.9973 2.9973 -0.0000 27 C 5.7470 6.0000 0.2530 2.7916 2.7916 0.0000 28 C 5.7404 6.0000 0.2596 2.9104 2.9104 0.0000 29 C 5.8552 6.0000 0.1448 3.0089 3.0089 -0.0000 30 C 5.7727 6.0000 0.2273 3.0814 3.0814 -0.0000 31 C 6.1537 6.0000 -0.1537 3.5461 3.5461 -0.0000 32 C 6.0576 6.0000 -0.0576 3.4297 3.4297 -0.0000 33 C 6.2448 6.0000 -0.2448 3.4503 3.4503 0.0000 34 C 6.0097 6.0000 -0.0097 3.3599 3.3599 0.0000 35 C 6.2906 6.0000 -0.2906 3.2889 3.2889 0.0000 36 C 5.8476 6.0000 0.1524 2.9973 2.9973 -0.0000 37 C 5.7470 6.0000 0.2530 2.7916 2.7916 0.0000 38 C 5.7404 6.0000 0.2596 2.9104 2.9104 0.0000 39 C 5.8552 6.0000 0.1448 3.0089 3.0089 -0.0000 40 C 6.2448 6.0000 -0.2448 3.4503 3.4503 -0.0000 41 C 6.0576 6.0000 -0.0576 3.4298 3.4298 -0.0000 42 C 6.1537 6.0000 -0.1537 3.5461 3.5461 -0.0000 43 C 5.7727 6.0000 0.2273 3.0814 3.0814 -0.0000 44 C 5.8552 6.0000 0.1448 3.0089 3.0089 -0.0000 45 C 5.7404 6.0000 0.2596 2.9104 2.9104 -0.0000 46 C 5.7470 6.0000 0.2530 2.7916 2.7916 0.0000 47 C 5.8476 6.0000 0.1524 2.9973 2.9973 -0.0000 48 C 6.2906 6.0000 -0.2906 3.2889 3.2889 0.0000 49 C 6.0097 6.0000 -0.0097 3.3599 3.3599 -0.0000 50 C 6.2448 6.0000 -0.2448 3.4503 3.4503 -0.0000 51 C 6.0576 6.0000 -0.0576 3.4297 3.4297 0.0000 52 C 6.1537 6.0000 -0.1537 3.5461 3.5461 -0.0000 53 C 5.7727 6.0000 0.2273 3.0814 3.0814 -0.0000 54 C 5.8552 6.0000 0.1448 3.0089 3.0089 0.0000 55 C 5.7404 6.0000 0.2596 2.9104 2.9104 0.0000 56 C 5.7470 6.0000 0.2530 2.7915 2.7915 0.0000 57 C 5.8476 6.0000 0.1524 2.9973 2.9973 -0.0000 58 C 6.2906 6.0000 -0.2906 3.2889 3.2889 -0.0000 59 C 6.0097 6.0000 -0.0097 3.3599 3.3599 -0.0000 60 C 5.7934 6.0000 0.2066 3.1664 3.1664 0.0000 61 C 5.7934 6.0000 0.2066 3.1664 3.1664 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.2117 B( 0-C , 20-C ) : 1.6511 B( 0-C , 21-C ) : 0.1051 B( 0-C , 41-C ) : -0.4361 B( 0-C , 42-C ) : 1.8857 B( 0-C , 61-C ) : -0.1829 B( 1-C , 20-C ) : -0.2372 B( 1-C , 39-C ) : 1.7923 B( 1-C , 40-C ) : -0.5305 B( 1-C , 41-C ) : 2.0655 B( 2-C , 3-C ) : 0.3318 B( 2-C , 38-C ) : 1.8221 B( 2-C , 39-C ) : -0.3222 B( 2-C , 40-C ) : 2.1275 B( 2-C , 59-C ) : -0.5411 B( 3-C , 37-C ) : 1.7872 B( 3-C , 38-C ) : -0.3382 B( 3-C , 58-C ) : -0.5692 B( 3-C , 59-C ) : 2.2287 B( 4-C , 5-C ) : 0.4934 B( 4-C , 36-C ) : 2.0148 B( 4-C , 37-C ) : -0.4134 B( 4-C , 57-C ) : -0.5835 B( 4-C , 58-C ) : 2.1310 B( 5-C , 35-C ) : 2.1310 B( 5-C , 36-C ) : -0.5835 B( 5-C , 56-C ) : -0.4134 B( 5-C , 57-C ) : 2.0148 B( 6-C , 7-C ) : 0.3318 B( 6-C , 34-C ) : 2.2287 B( 6-C , 35-C ) : -0.5692 B( 6-C , 55-C ) : -0.3382 B( 6-C , 56-C ) : 1.7872 B( 7-C , 33-C ) : 2.1275 B( 7-C , 34-C ) : -0.5411 B( 7-C , 54-C ) : -0.3222 B( 7-C , 55-C ) : 1.8221 B( 8-C , 9-C ) : 0.2117 B( 8-C , 32-C ) : 2.0655 B( 8-C , 33-C ) : -0.5305 B( 8-C , 53-C ) : -0.2372 B( 8-C , 54-C ) : 1.7923 B( 9-C , 31-C ) : 1.8857 B( 9-C , 32-C ) : -0.4362 B( 9-C , 52-C ) : 0.1051 B( 9-C , 53-C ) : 1.6511 B( 9-C , 60-C ) : -0.1829 B( 10-C , 11-C ) : 0.2117 B( 10-C , 30-C ) : 1.6511 B( 10-C , 31-C ) : 0.1051 B( 10-C , 51-C ) : -0.4361 B( 10-C , 52-C ) : 1.8857 B( 10-C , 60-C ) : -0.1829 B( 11-C , 29-C ) : 1.7923 B( 11-C , 30-C ) : -0.2372 B( 11-C , 50-C ) : -0.5305 B( 11-C , 51-C ) : 2.0655 B( 12-C , 13-C ) : 0.3318 B( 12-C , 28-C ) : 1.8221 B( 12-C , 29-C ) : -0.3222 B( 12-C , 49-C ) : -0.5411 B( 12-C , 50-C ) : 2.1275 B( 13-C , 27-C ) : 1.7872 B( 13-C , 28-C ) : -0.3382 B( 13-C , 48-C ) : -0.5692 B( 13-C , 49-C ) : 2.2287 B( 14-C , 15-C ) : 0.4934 B( 14-C , 26-C ) : 2.0148 B( 14-C , 27-C ) : -0.4134 B( 14-C , 47-C ) : -0.5835 B( 14-C , 48-C ) : 2.1310 B( 15-C , 25-C ) : 2.1310 B( 15-C , 26-C ) : -0.5835 B( 15-C , 46-C ) : -0.4134 B( 15-C , 47-C ) : 2.0148 B( 16-C , 17-C ) : 0.3318 B( 16-C , 24-C ) : 2.2287 B( 16-C , 25-C ) : -0.5692 B( 16-C , 45-C ) : -0.3383 B( 16-C , 46-C ) : 1.7872 B( 17-C , 23-C ) : 2.1275 B( 17-C , 24-C ) : -0.5411 B( 17-C , 44-C ) : -0.3222 B( 17-C , 45-C ) : 1.8221 B( 18-C , 19-C ) : 0.2117 B( 18-C , 22-C ) : 2.0655 B( 18-C , 23-C ) : -0.5305 B( 18-C , 43-C ) : -0.2372 B( 18-C , 44-C ) : 1.7923 B( 19-C , 21-C ) : 1.8857 B( 19-C , 22-C ) : -0.4362 B( 19-C , 42-C ) : 0.1051 B( 19-C , 43-C ) : 1.6511 B( 19-C , 61-C ) : -0.1829 B( 20-C , 41-C ) : 1.6565 B( 20-C , 42-C ) : -0.2467 B( 21-C , 42-C ) : -0.3274 B( 21-C , 43-C ) : -0.2467 B( 21-C , 61-C ) : 1.6354 B( 22-C , 23-C ) : 0.2334 B( 22-C , 43-C ) : 1.6565 B( 22-C , 44-C ) : -0.3544 B( 23-C , 44-C ) : 1.6339 B( 23-C , 45-C ) : -0.3138 B( 24-C , 25-C ) : 0.2187 B( 24-C , 45-C ) : 1.5285 B( 24-C , 46-C ) : -0.2790 B( 25-C , 46-C ) : 1.4841 B( 25-C , 47-C ) : -0.2297 B( 26-C , 27-C ) : 0.1250 B( 26-C , 47-C ) : 1.5780 B( 26-C , 48-C ) : -0.2297 B( 27-C , 48-C ) : 1.4841 B( 27-C , 49-C ) : -0.2790 B( 28-C , 29-C ) : 0.1124 B( 28-C , 49-C ) : 1.5285 B( 28-C , 50-C ) : -0.3138 B( 29-C , 50-C ) : 1.6339 B( 29-C , 51-C ) : -0.3544 B( 30-C , 51-C ) : 1.6565 B( 30-C , 52-C ) : -0.2467 B( 31-C , 52-C ) : -0.3274 B( 31-C , 53-C ) : -0.2467 B( 31-C , 60-C ) : 1.6354 B( 32-C , 33-C ) : 0.2334 B( 32-C , 53-C ) : 1.6565 B( 32-C , 54-C ) : -0.3544 B( 33-C , 54-C ) : 1.6339 B( 33-C , 55-C ) : -0.3138 B( 34-C , 35-C ) : 0.2187 B( 34-C , 55-C ) : 1.5285 B( 34-C , 56-C ) : -0.2790 B( 35-C , 56-C ) : 1.4841 B( 35-C , 57-C ) : -0.2297 B( 36-C , 37-C ) : 0.1250 B( 36-C , 57-C ) : 1.5780 B( 36-C , 58-C ) : -0.2297 B( 37-C , 58-C ) : 1.4841 B( 37-C , 59-C ) : -0.2790 B( 38-C , 39-C ) : 0.1124 B( 38-C , 40-C ) : -0.3138 B( 38-C , 59-C ) : 1.5285 B( 39-C , 40-C ) : 1.6339 B( 39-C , 41-C ) : -0.3544 B( 40-C , 41-C ) : 0.2334 B( 42-C , 61-C ) : 1.6354 B( 44-C , 45-C ) : 0.1124 B( 46-C , 47-C ) : 0.1250 B( 48-C , 49-C ) : 0.2187 B( 50-C , 51-C ) : 0.2334 B( 52-C , 60-C ) : 1.6354 B( 54-C , 55-C ) : 0.1124 B( 56-C , 57-C ) : 0.1250 B( 58-C , 59-C ) : 0.2187 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 49 sec Total time .... 49.403 sec Sum of individual times .... 47.575 sec ( 96.3%) SCF preparation .... 7.587 sec ( 15.4%) Fock matrix formation .... 14.525 sec ( 29.4%) Startup .... 0.855 sec ( 5.9% of F) Split-RI-J .... 4.741 sec ( 32.6% of F) XC integration .... 4.738 sec ( 32.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.251 sec ( 5.3% of XC) Density eval. .... 0.467 sec ( 9.9% of XC) XC-Functional eval. .... 0.213 sec ( 4.5% of XC) XC-Potential eval. .... 0.430 sec ( 9.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 2.969 sec ( 6.0%) Total Energy calculation .... 1.971 sec ( 4.0%) Population analysis .... 0.677 sec ( 1.4%) Orbital Transformation .... 1.670 sec ( 3.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 6.468 sec ( 13.1%) SOSCF solution .... 11.709 sec ( 23.7%) Finished LeanSCF after 49.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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: 66.8 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 -0.023552938 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003212074 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2359.445903885775 ------------------------- -------------------- ************************************************************ * 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 ( 0.6 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000017738 0.000003068 0.000000000 2 C : 0.000016884 0.000009715 0.000000000 3 C : 0.000012365 0.000014671 0.000000000 4 C : 0.000007012 0.000017819 0.000000000 5 C : 0.000001482 0.000018887 0.000000000 6 C : -0.000001482 0.000018887 0.000000000 7 C : -0.000007012 0.000017819 0.000000000 8 C : -0.000012365 0.000014671 0.000000000 9 C : -0.000016884 0.000009715 0.000000000 10 C : -0.000017738 0.000003068 0.000000000 11 C : -0.000017738 -0.000003068 0.000000000 12 C : -0.000016884 -0.000009715 0.000000000 13 C : -0.000012365 -0.000014671 0.000000000 14 C : -0.000007012 -0.000017819 0.000000000 15 C : -0.000001482 -0.000018887 0.000000000 16 C : 0.000001482 -0.000018887 0.000000000 17 C : 0.000007012 -0.000017819 0.000000000 18 C : 0.000012365 -0.000014671 0.000000000 19 C : 0.000016884 -0.000009715 0.000000000 20 C : 0.000017738 -0.000003068 0.000000000 21 C : 0.000019543 0.000003865 0.000000000 22 C : 0.000017367 -0.000000199 0.000000000 23 C : 0.000021200 -0.000005596 0.000000000 24 C : 0.000016290 -0.000013872 0.000000000 25 C : 0.000010837 -0.000016109 0.000000000 26 C : 0.000006182 -0.000016667 0.000000000 27 C : 0.000001515 -0.000017488 0.000000000 28 C : -0.000006834 -0.000017684 0.000000000 29 C : -0.000012132 -0.000016289 0.000000000 30 C : -0.000018466 -0.000012452 0.000000000 31 C : -0.000019543 -0.000003865 0.000000000 32 C : -0.000017367 0.000000199 0.000000000 33 C : -0.000021200 0.000005596 0.000000000 34 C : -0.000016290 0.000013872 0.000000000 35 C : -0.000010837 0.000016109 0.000000000 36 C : -0.000006182 0.000016667 0.000000000 37 C : -0.000001515 0.000017488 0.000000000 38 C : 0.000006834 0.000017684 0.000000000 39 C : 0.000012132 0.000016289 0.000000000 40 C : 0.000018466 0.000012452 0.000000000 41 C : 0.000016290 0.000013872 0.000000000 42 C : 0.000021200 0.000005596 0.000000000 43 C : 0.000017367 0.000000199 0.000000000 44 C : 0.000019543 -0.000003865 0.000000000 45 C : 0.000018466 -0.000012452 0.000000000 46 C : 0.000012132 -0.000016289 0.000000000 47 C : 0.000006834 -0.000017684 0.000000000 48 C : -0.000001515 -0.000017488 0.000000000 49 C : -0.000006182 -0.000016667 0.000000000 50 C : -0.000010837 -0.000016109 0.000000000 51 C : -0.000016290 -0.000013872 0.000000000 52 C : -0.000021200 -0.000005596 0.000000000 53 C : -0.000017367 -0.000000199 0.000000000 54 C : -0.000019543 0.000003865 0.000000000 55 C : -0.000018466 0.000012452 0.000000000 56 C : -0.000012132 0.000016289 0.000000000 57 C : -0.000006834 0.000017684 0.000000000 58 C : 0.000001515 0.000017488 0.000000000 59 C : 0.000006182 0.000016667 0.000000000 60 C : 0.000010837 0.000016109 0.000000000 61 C : -0.000014854 0.000000000 0.000000000 62 C : 0.000014854 -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 ... 0.0001524946 RMS gradient ... 0.0000111814 MAX gradient ... 0.0000212000 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.033341687 0.198982955 0.000000000 2 C : -0.050620356 0.083485066 0.000000000 3 C : -0.142774895 0.123309297 -0.000000000 4 C : -0.132518052 0.068168763 -0.000000000 5 C : -0.134653426 0.027717897 -0.000000000 6 C : 0.134653427 0.027717897 0.000000000 7 C : 0.132518045 0.068168762 -0.000000000 8 C : 0.142774893 0.123309297 0.000000000 9 C : 0.050620358 0.083485064 -0.000000000 10 C : 0.033341686 0.198982957 -0.000000000 11 C : 0.033341687 -0.198982956 0.000000000 12 C : 0.050620357 -0.083485066 -0.000000000 13 C : 0.142774893 -0.123309297 -0.000000000 14 C : 0.132518051 -0.068168764 0.000000000 15 C : 0.134653427 -0.027717897 -0.000000000 16 C : -0.134653431 -0.027717899 -0.000000000 17 C : -0.132518045 -0.068168761 -0.000000000 18 C : -0.142774893 -0.123309298 -0.000000000 19 C : -0.050620358 -0.083485064 -0.000000000 20 C : -0.033341686 -0.198982958 -0.000000000 21 C : -0.026219058 0.062316980 0.000000000 22 C : 0.019200137 0.145936265 -0.000000000 23 C : 0.098229132 0.226142402 -0.000000000 24 C : 0.320784067 0.380055818 0.000000000 25 C : 0.274807154 0.164554491 -0.000000000 26 C : 0.479124557 0.133036017 0.000000000 27 C : 0.164186578 0.002533402 -0.000000000 28 C : 0.372098507 -0.107581328 -0.000000000 29 C : 0.087177719 -0.052450656 0.000000000 30 C : 0.241372975 -0.317790943 -0.000000000 31 C : 0.026219058 -0.062316981 0.000000000 32 C : -0.019200138 -0.145936266 0.000000000 33 C : -0.098229131 -0.226142403 -0.000000000 34 C : -0.320784068 -0.380055818 0.000000000 35 C : -0.274807152 -0.164554490 -0.000000000 36 C : -0.479124557 -0.133036017 0.000000000 37 C : -0.164186578 -0.002533401 -0.000000000 38 C : -0.372098504 0.107581327 0.000000000 39 C : -0.087177718 0.052450656 -0.000000000 40 C : -0.241372975 0.317790942 -0.000000000 41 C : 0.320784066 -0.380055816 0.000000000 42 C : 0.098229130 -0.226142402 0.000000000 43 C : 0.019200138 -0.145936263 0.000000000 44 C : -0.026219059 -0.062316979 0.000000000 45 C : -0.241372974 -0.317790943 -0.000000000 46 C : -0.087177716 -0.052450654 0.000000000 47 C : -0.372098513 -0.107581330 0.000000000 48 C : -0.164186578 0.002533402 0.000000000 49 C : -0.479124559 0.133036017 -0.000000000 50 C : -0.274807152 0.164554492 -0.000000000 51 C : -0.320784066 0.380055816 0.000000000 52 C : -0.098229131 0.226142402 0.000000000 53 C : -0.019200139 0.145936265 -0.000000000 54 C : 0.026219060 0.062316981 0.000000000 55 C : 0.241372973 0.317790943 0.000000000 56 C : 0.087177716 0.052450654 -0.000000000 57 C : 0.372098514 0.107581330 0.000000000 58 C : 0.164186578 -0.002533401 0.000000000 59 C : 0.479124555 -0.133036017 0.000000000 60 C : 0.274807153 -0.164554491 -0.000000000 61 C : 0.002548374 0.000000001 0.000000000 62 C : -0.002548373 -0.000000000 -0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000004 0.0000000008 0.0000000055 Norm of the Cartesian gradient ... 2.1519887230 RMS gradient ... 0.1577914689 MAX gradient ... 0.4791245591 ------- TIMINGS ------- Total SCF gradient time .... 1.604 sec Densities .... 0.043 sec ( 2.7%) One electron gradient .... 0.087 sec ( 5.4%) RI-J Coulomb gradient .... 0.690 sec ( 43.0%) XC gradient .... 0.633 sec ( 39.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2359.445903886 Eh Current gradient norm .... 2.151988723 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 .... 0.841670646 Lowest eigenvalues of augmented Hessian: -0.813524831 0.009999984 0.009999986 0.009999996 0.009999997 Length of the computed step .... 0.641570699 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.009000 iter: 5 x= -1.492677 g= 0.472832 f(x)= 0.337470 iter: 10 x= -3.036164 g= 0.042106 f(x)= 0.000003 The output lambda is .... -3.036164 (12 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0206528517 Transforming coordinates: Iter 0: RMS(Cart)= 0.0399526597 RMS(Int)= 0.0206568141 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0899607064 0.0001000000 NO MAX gradient 0.3648956253 0.0003000000 NO RMS step 0.0206528517 0.0020000000 NO MAX step 0.0763567605 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0404 Max(Angles) 0.81 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 3,C 0) 11.0179 -0.002348 0.0003 11.0183 2. B(C 6,C 0) 19.8884 -0.014070 0.0019 19.8903 3. B(C 6,C 3) 11.0805 -0.017683 0.0024 11.0828 4. B(C 9,C 3) 19.8884 -0.012775 0.0017 19.8901 5. B(C 9,C 6) 11.0179 -0.002759 0.0004 11.0184 6. B(C 9,C 0) 24.7420 -0.003620 0.0004 24.7424 7. B(C 20,C 0) 1.2222 -0.036053 0.0057 1.2279 8. B(C 21,C 19) 1.4431 0.155371 -0.0218 1.4213 9. B(C 22,C 18) 1.3487 0.133427 -0.0175 1.3312 10. B(C 23,C 3) 20.0200 -0.002163 0.0002 20.0202 11. B(C 23,C 6) 24.8339 -0.010398 0.0012 24.8352 12. B(C 23,C 17) 1.4750 0.147039 -0.0206 1.4544 13. B(C 23,C 9) 24.6675 -0.000805 -0.0001 24.6674 14. B(C 23,C 0) 11.2403 0.004226 -0.0008 11.2395 15. B(C 24,C 16) 1.3707 0.179257 -0.0239 1.3468 16. B(C 25,C 15) 1.4722 0.139419 -0.0193 1.4529 17. B(C 26,C 23) 11.1810 -0.006385 0.0008 11.1818 18. B(C 26,C 0) 19.9616 -0.003855 0.0003 19.9619 19. B(C 26,C 3) 24.5960 -0.011392 0.0014 24.5974 20. B(C 26,C 6) 24.3236 -0.010823 0.0013 24.3249 21. B(C 26,C 14) 1.2206 0.000529 0.0014 1.2220 22. B(C 26,C 9) 19.2019 0.000720 -0.0004 19.2015 23. B(C 27,C 13) 1.3186 0.031855 -0.0026 1.3160 24. B(C 28,C 12) 1.2072 -0.038141 0.0064 1.2135 25. B(C 29,C 23) 20.1825 -0.010344 0.0012 20.1837 26. B(C 29,C 3) 24.5964 -0.006867 0.0007 24.5972 27. B(C 29,C 11) 1.3301 0.017748 -0.0016 1.3285 28. B(C 29,C 26) 11.0661 -0.011060 0.0014 11.0675 29. B(C 29,C 0) 24.9171 -0.004023 0.0003 24.9174 30. B(C 29,C 9) 10.2566 0.014798 -0.0023 10.2543 31. B(C 29,C 6) 19.3404 0.004349 -0.0008 19.3396 32. B(C 30,C 10) 1.2222 -0.065013 0.0090 1.2312 33. B(C 31,C 9) 1.4431 0.137104 -0.0195 1.4235 34. B(C 32,C 8) 1.3487 0.142184 -0.0187 1.3300 35. B(C 33,C 7) 1.4750 0.142745 -0.0202 1.4548 36. B(C 34,C 6) 1.3707 0.170466 -0.0231 1.3476 37. B(C 35,C 5) 1.4722 0.159344 -0.0219 1.4503 38. B(C 36,C 4) 1.2206 0.022877 -0.0010 1.2196 39. B(C 37,C 3) 1.3186 0.047332 -0.0046 1.3140 40. B(C 38,C 2) 1.2072 -0.041807 0.0064 1.2136 41. B(C 39,C 1) 1.3301 0.049054 -0.0054 1.3248 42. B(C 40,C 39) 1.0943 -0.350483 0.0391 1.1334 43. B(C 40,C 2) 1.4750 0.147464 -0.0208 1.4542 44. B(C 41,C 20) 1.2135 -0.102439 0.0140 1.2276 45. B(C 41,C 1) 1.3487 0.146507 -0.0192 1.3295 46. B(C 42,C 0) 1.4431 0.154122 -0.0217 1.4214 47. B(C 43,C 22) 1.2135 -0.113717 0.0154 1.2289 48. B(C 43,C 19) 1.2222 -0.046522 0.0070 1.2292 49. B(C 44,C 23) 1.0943 -0.364896 0.0404 1.1347 50. B(C 44,C 18) 1.3301 0.035605 -0.0037 1.3264 51. B(C 45,C 24) 1.2013 -0.141838 0.0190 1.2203 52. B(C 45,C 17) 1.2072 -0.041039 0.0065 1.2137 53. B(C 46,C 25) 1.0905 -0.357583 0.0398 1.1303 54. B(C 46,C 16) 1.3186 0.030103 -0.0025 1.3161 55. B(C 47,C 26) 1.2025 -0.164692 0.0217 1.2242 56. B(C 47,C 15) 1.2206 0.000020 0.0014 1.2220 57. B(C 48,C 27) 1.0905 -0.356148 0.0397 1.1303 58. B(C 48,C 14) 1.4722 0.140642 -0.0194 1.4528 59. B(C 49,C 28) 1.2013 -0.139281 0.0188 1.2201 60. B(C 49,C 13) 1.3707 0.181478 -0.0240 1.3467 61. B(C 50,C 29) 1.0943 -0.349676 0.0392 1.1335 62. B(C 50,C 12) 1.4750 0.150147 -0.0208 1.4542 63. B(C 51,C 30) 1.2135 -0.132208 0.0173 1.2309 64. B(C 51,C 11) 1.3487 0.115373 -0.0154 1.3333 65. B(C 52,C 10) 1.4431 0.137026 -0.0195 1.4236 66. B(C 53,C 32) 1.2135 -0.106330 0.0144 1.2280 67. B(C 53,C 9) 1.2222 -0.039738 0.0061 1.2283 68. B(C 54,C 33) 1.0943 -0.355087 0.0395 1.1338 69. B(C 54,C 8) 1.3301 0.044649 -0.0049 1.3252 70. B(C 55,C 34) 1.2013 -0.149107 0.0195 1.2208 71. B(C 55,C 7) 1.2072 -0.046551 0.0069 1.2141 72. B(C 56,C 35) 1.0905 -0.338675 0.0380 1.1285 73. B(C 56,C 6) 1.3186 0.047332 -0.0046 1.3140 74. B(C 57,C 36) 1.2025 -0.141164 0.0193 1.2218 75. B(C 57,C 5) 1.2206 0.022877 -0.0010 1.2196 76. B(C 58,C 37) 1.0905 -0.338675 0.0380 1.1285 77. B(C 58,C 4) 1.4722 0.159344 -0.0219 1.4503 78. B(C 59,C 38) 1.2013 -0.144372 0.0190 1.2203 79. B(C 59,C 3) 1.3707 0.175145 -0.0237 1.3470 80. B(C 60,C 52) 1.2624 -0.010047 0.0021 1.2645 81. B(C 60,C 31) 1.2624 -0.010047 0.0021 1.2645 82. B(C 61,C 42) 1.2624 0.007800 0.0001 1.2625 83. B(C 61,C 21) 1.2624 0.007800 0.0001 1.2625 84. A(C 20,C 0,C 42) 174.53 -0.037095 0.36 174.88 85. L(C 39,C 1,C 41,C 20, 1) 177.46 0.025270 -0.31 177.15 86. L(C 39,C 1,C 41,C 20, 2) 180.00 -0.000000 0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000000 -0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 175.83 0.013485 -0.15 175.67 89. A(C 37,C 3,C 59) 172.65 -0.069616 0.81 173.46 90. A(C 36,C 4,C 58) 169.94 0.037115 -0.44 169.50 91. A(C 35,C 5,C 57) 169.94 0.037118 -0.44 169.50 92. A(C 34,C 6,C 56) 172.65 -0.069607 0.80 173.45 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000000 0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 175.83 0.011044 -0.12 175.71 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000000 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 177.46 0.031119 -0.38 177.08 97. A(C 31,C 9,C 53) 174.53 -0.013091 0.06 174.58 98. A(C 30,C 10,C 52) 174.53 -0.016018 0.27 174.79 99. L(C 29,C 11,C 51,C 30, 1) 177.46 -0.017172 0.15 177.61 100. L(C 29,C 11,C 51,C 30, 2) 180.00 -0.000000 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 175.83 0.029513 -0.38 175.44 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000000 -0.00 180.00 103. A(C 27,C 13,C 49) 172.65 0.038093 -0.41 172.24 104. A(C 26,C 14,C 48) 169.94 -0.028147 0.32 170.26 105. A(C 25,C 15,C 47) 169.94 -0.006603 0.09 170.03 106. A(C 24,C 16,C 46) 172.65 0.031072 -0.34 172.31 107. L(C 23,C 17,C 45,C 44, 1) 175.83 -0.000939 -0.05 175.77 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000000 -0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 177.46 -0.001850 0.02 177.48 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000000 0.00 180.00 111. A(C 21,C 19,C 43) 174.53 0.009662 -0.05 174.47 112. L(C 0,C 20,C 41,C 1, 1) 175.89 -0.010484 0.08 175.96 113. L(C 0,C 20,C 41,C 1, 2) 180.00 0.000000 -0.00 180.00 114. A(C 19,C 21,C 61) 172.19 0.005749 -0.03 172.17 115. A(C 18,C 22,C 43) 169.45 0.002010 0.05 169.49 116. A(C 17,C 23,C 44) 172.17 -0.036628 0.34 172.52 117. A(C 16,C 24,C 45) 174.36 0.024332 -0.27 174.09 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000000 -0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 176.94 0.016421 -0.19 176.75 120. L(C 14,C 26,C 47,C 48, 2) 180.00 -0.000000 0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 177.30 -0.063422 0.66 177.96 122. L(C 13,C 27,C 48,C 49, 2) 180.00 -0.000000 -0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 175.27 0.021108 -0.20 175.07 124. A(C 12,C 28,C 49) 173.79 0.035392 -0.38 173.41 125. A(C 11,C 29,C 50) 172.23 -0.026846 0.21 172.44 126. L(C 10,C 30,C 51,C 11, 2) 180.00 0.000000 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 175.89 -0.017847 0.27 176.16 128. A(C 9,C 31,C 60) 172.19 -0.011974 0.12 172.31 129. A(C 8,C 32,C 53) 169.45 0.017986 -0.21 169.23 130. A(C 7,C 33,C 54) 172.17 0.022437 -0.22 171.95 131. A(C 6,C 34,C 55) 174.36 -0.037364 0.45 174.81 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000000 -0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 176.94 0.008572 -0.12 176.82 134. L(C 4,C 36,C 57,C 58, 2) 180.00 0.000000 0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 177.30 0.045456 -0.54 176.76 136. L(C 3,C 37,C 58,C 59, 2) 180.00 0.000000 0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 175.27 -0.024686 0.28 175.55 138. A(C 2,C 38,C 59) 173.79 -0.011125 0.16 173.94 139. A(C 1,C 39,C 40) 172.23 0.023636 -0.23 172.00 140. A(C 2,C 40,C 39) 172.17 0.023429 -0.24 171.93 141. A(C 1,C 41,C 20) 169.45 0.007134 -0.08 169.36 142. A(C 0,C 42,C 61) 172.19 -0.016176 0.16 172.36 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000000 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 175.89 0.009342 -0.05 175.84 145. A(C 18,C 44,C 23) 172.23 -0.023701 0.26 172.49 146. A(C 17,C 45,C 24) 173.79 0.011770 -0.13 173.65 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000000 -0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 175.27 0.023508 -0.24 175.03 149. L(C 15,C 47,C 26,C 25, 1) 177.30 -0.032338 0.34 177.64 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000000 0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000000 -0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 176.94 0.005958 -0.06 176.88 153. A(C 13,C 49,C 28) 174.36 0.040485 -0.43 173.93 154. A(C 12,C 50,C 29) 172.17 0.001559 -0.08 172.09 155. A(C 11,C 51,C 30) 169.45 -0.023634 0.34 169.78 156. A(C 10,C 52,C 60) 172.19 -0.013347 0.22 172.41 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000000 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 175.89 0.006608 -0.13 175.76 159. A(C 8,C 54,C 33) 172.23 0.025038 -0.24 171.99 160. A(C 7,C 55,C 34) 173.79 -0.013966 0.19 173.98 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000000 -0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 175.27 -0.024679 0.27 175.54 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000000 0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 177.30 0.045457 -0.54 176.76 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000000 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 176.94 0.008567 -0.12 176.82 167. A(C 3,C 59,C 38) 174.36 -0.035293 0.42 174.79 168. L(C 31,C 60,C 52,C 9, 2) 180.00 0.000000 -0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 180.00 -0.009621 0.12 180.12 170. L(C 21,C 61,C 42,C 19, 2) 180.00 0.000000 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 180.00 -0.002174 0.02 180.02 172. D(C 35,C 5,C 4,C 58) 0.00 -0.000000 0.00 0.00 173. D(C 25,C 15,C 14,C 48) 0.00 -0.000000 0.00 0.00 174. D(C 61,C 21,C 19,C 43) 0.00 -0.000000 -0.00 -0.00 175. D(C 18,C 22,C 19,C 21) 0.00 -0.000000 0.00 0.00 176. D(C 45,C 24,C 16,C 46) 0.00 -0.000000 -0.00 -0.00 177. D(C 15,C 25,C 16,C 24) 0.00 -0.000000 0.00 0.00 178. D(C 13,C 27,C 14,C 26) 0.00 -0.000000 -0.00 -0.00 179. D(C 60,C 31,C 9,C 53) 0.00 0.000000 -0.00 -0.00 180. D(C 8,C 32,C 9,C 31) 0.00 0.000000 0.00 0.00 181. D(C 55,C 34,C 6,C 56) 0.00 -0.000000 0.00 0.00 182. D(C 5,C 35,C 6,C 34) 0.00 -0.000000 0.00 0.00 183. D(C 3,C 37,C 4,C 36) 0.00 -0.000000 0.00 0.00 184. D(C 2,C 40,C 39,C 1) 0.00 0.000000 -0.00 -0.00 185. D(C 39,C 40,C 38,C 59) 0.00 0.000000 -0.00 -0.00 186. D(C 1,C 41,C 0,C 42) 0.00 0.000000 -0.00 -0.00 187. D(C 20,C 41,C 39,C 40) 0.00 0.000000 -0.00 -0.00 188. D(C 0,C 42,C 21,C 19) 0.00 0.000000 -0.00 -0.00 189. D(C 61,C 42,C 0,C 20) 0.00 0.000000 -0.00 -0.00 190. D(C 18,C 44,C 23,C 17) 0.00 -0.000000 0.00 0.00 191. D(C 23,C 44,C 22,C 43) 0.00 -0.000000 0.00 0.00 192. D(C 17,C 45,C 24,C 16) 0.00 -0.000000 0.00 0.00 193. D(C 24,C 45,C 23,C 44) 0.00 -0.000000 0.00 0.00 194. D(C 16,C 46,C 15,C 47) 0.00 -0.000000 0.00 0.00 195. D(C 14,C 48,C 13,C 49) 0.00 0.000000 0.00 0.00 196. D(C 13,C 49,C 28,C 12) 0.00 0.000000 0.00 0.00 197. D(C 28,C 49,C 13,C 27) 0.00 0.000000 -0.00 -0.00 198. D(C 12,C 50,C 29,C 11) 0.00 0.000000 -0.00 -0.00 199. D(C 29,C 50,C 28,C 49) 0.00 0.000000 -0.00 -0.00 200. D(C 30,C 51,C 29,C 50) 0.00 0.000000 -0.00 -0.00 201. D(C 11,C 51,C 10,C 52) 0.00 0.000000 -0.00 -0.00 202. D(C 60,C 52,C 10,C 30) 0.00 0.000000 -0.00 -0.00 203. D(C 10,C 52,C 31,C 9) 0.00 0.000000 0.00 0.00 204. D(C 8,C 54,C 33,C 7) 0.00 -0.000000 0.00 0.00 205. D(C 33,C 54,C 32,C 53) 0.00 -0.000000 0.00 0.00 206. D(C 7,C 55,C 34,C 6) 0.00 -0.000000 0.00 0.00 207. D(C 34,C 55,C 33,C 54) 0.00 -0.000000 0.00 0.00 208. D(C 6,C 56,C 5,C 57) 0.00 -0.000000 0.00 0.00 209. D(C 4,C 58,C 3,C 59) 0.00 -0.000000 -0.00 -0.00 210. D(C 3,C 59,C 38,C 2) 0.00 0.000000 -0.00 -0.00 211. D(C 38,C 59,C 3,C 37) 0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.152 %) Internal coordinates : 0.000 s ( 0.383 %) B/P matrices and projection : 0.008 s (37.938 %) Hessian update/contruction : 0.002 s (10.718 %) Making the step : 0.008 s (37.889 %) Converting the step to Cartesian: 0.001 s ( 3.242 %) Storing new data : 0.000 s ( 0.235 %) Checking convergence : 0.000 s ( 0.456 %) Final printing : 0.002 s ( 8.933 %) Total time : 0.020 s Time for energy+gradient : 108.756 s Time for complete geometry iter : 118.966 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.366947 2.676972 -0.000000 C 11.121386 6.227395 0.000000 C 8.693502 9.260548 0.000000 C 5.541717 11.326761 0.000000 C 1.829629 12.479462 0.000000 C -1.827778 12.481574 0.000000 C -5.541080 11.332838 0.000000 C -8.697110 9.270136 -0.000000 C -11.134112 6.242376 -0.000000 C -12.375427 2.690126 -0.000000 C -12.337544 -2.661229 -0.000000 C -11.087783 -6.223089 0.000000 C -8.716795 -9.308269 0.000000 C -5.585557 -11.398886 0.000000 C -1.835346 -12.441408 0.000000 C 1.831168 -12.442803 0.000000 C 5.573868 -11.374672 0.000000 C 8.697725 -9.270834 -0.000000 C 11.102240 -6.210670 -0.000000 C 12.373656 -2.664847 -0.000000 C 12.093312 3.874042 -0.000000 C 12.564205 -1.256392 -0.000000 C 11.725033 -5.034161 -0.000000 C 9.733384 -8.249692 -0.000000 C 6.761684 -10.739839 -0.000000 C 3.251154 -12.135396 0.000000 C -0.614135 -12.487829 0.000000 C -4.348567 -11.848224 0.000000 C -7.792071 -10.094208 0.000000 C -10.431493 -7.378212 0.000000 C -12.057261 -3.860137 -0.000000 C -12.553713 1.277731 -0.000000 C -11.750897 5.063984 -0.000000 C -9.754055 8.270494 -0.000000 C -6.732146 10.702471 -0.000000 C -3.236961 12.138355 0.000000 C 0.611912 12.548854 0.000000 C 4.318121 11.805967 0.000000 C 7.753311 10.027986 0.000000 C 10.451213 7.370160 0.000000 C 9.747445 8.258586 0.000000 C 11.736220 5.048546 -0.000000 C 12.558806 1.268594 -0.000000 C 12.092304 -3.861423 -0.000000 C 10.430760 -7.354564 -0.000000 C 7.773045 -10.057004 -0.000000 C 4.340556 -11.834074 0.000000 C 0.610087 -12.490569 0.000000 C -3.256947 -12.141459 0.000000 C -6.777808 -10.772573 0.000000 C -9.746575 -8.281446 0.000000 C -11.697503 -5.037298 -0.000000 C -12.534603 -1.251275 -0.000000 C -12.107110 3.888794 -0.000000 C -10.460635 7.383778 -0.000000 C -7.755026 10.036013 -0.000000 C -4.317005 11.810816 0.000000 C -0.609981 12.549563 0.000000 C 3.238427 12.134662 0.000000 C 6.731727 10.695559 0.000000 C -12.542848 0.013238 -0.000000 C 12.561330 0.006101 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.370143 5.058743 -0.000000 1 C 6.0000 0 12.011 21.016374 11.768072 0.000000 2 C 6.0000 0 12.011 16.428338 17.499900 0.000000 3 C 6.0000 0 12.011 10.472328 21.404476 0.000000 4 C 6.0000 0 12.011 3.457498 23.582766 0.000000 5 C 6.0000 0 12.011 -3.453999 23.586756 0.000000 6 C 6.0000 0 12.011 -10.471123 21.415961 0.000000 7 C 6.0000 0 12.011 -16.435155 17.518017 -0.000000 8 C 6.0000 0 12.011 -21.040422 11.796381 -0.000000 9 C 6.0000 0 12.011 -23.386168 5.083602 -0.000000 10 C 6.0000 0 12.011 -23.314580 -5.028993 -0.000000 11 C 6.0000 0 12.011 -20.952874 -11.759934 0.000000 12 C 6.0000 0 12.011 -16.472355 -17.590079 0.000000 13 C 6.0000 0 12.011 -10.555173 -21.540773 0.000000 14 C 6.0000 0 12.011 -3.468301 -23.510853 0.000000 15 C 6.0000 0 12.011 3.460407 -23.513489 0.000000 16 C 6.0000 0 12.011 10.533085 -21.495015 0.000000 17 C 6.0000 0 12.011 16.436318 -17.519338 -0.000000 18 C 6.0000 0 12.011 20.980192 -11.736466 -0.000000 19 C 6.0000 0 12.011 23.382822 -5.035830 -0.000000 20 C 6.0000 0 12.011 22.853048 7.320878 -0.000000 21 C 6.0000 0 12.011 23.742906 -2.374236 -0.000000 22 C 6.0000 0 12.011 22.157101 -9.513186 -0.000000 23 C 6.0000 0 12.011 18.393431 -15.589659 -0.000000 24 C 6.0000 0 12.011 12.777731 -20.295355 -0.000000 25 C 6.0000 0 12.011 6.143790 -22.932574 0.000000 26 C 6.0000 0 12.011 -1.160546 -23.598577 0.000000 27 C 6.0000 0 12.011 -8.217602 -22.389899 0.000000 28 C 6.0000 0 12.011 -14.724881 -19.075289 0.000000 29 C 6.0000 0 12.011 -19.712665 -13.942800 0.000000 30 C 6.0000 0 12.011 -22.784922 -7.294601 -0.000000 31 C 6.0000 0 12.011 -23.723079 2.414561 -0.000000 32 C 6.0000 0 12.011 -22.205978 9.569543 -0.000000 33 C 6.0000 0 12.011 -18.432492 15.628969 -0.000000 34 C 6.0000 0 12.011 -12.721911 20.224739 -0.000000 35 C 6.0000 0 12.011 -6.116970 22.938167 0.000000 36 C 6.0000 0 12.011 1.156345 23.713897 0.000000 37 C 6.0000 0 12.011 8.160066 22.310044 0.000000 38 C 6.0000 0 12.011 14.651634 18.950147 0.000000 39 C 6.0000 0 12.011 19.749930 13.927583 0.000000 40 C 6.0000 0 12.011 18.420001 15.606466 0.000000 41 C 6.0000 0 12.011 22.178242 9.540369 -0.000000 42 C 6.0000 0 12.011 23.732703 2.397295 -0.000000 43 C 6.0000 0 12.011 22.851143 -7.297032 -0.000000 44 C 6.0000 0 12.011 19.711280 -13.898112 -0.000000 45 C 6.0000 0 12.011 14.688926 -19.004983 -0.000000 46 C 6.0000 0 12.011 8.202463 -22.363159 0.000000 47 C 6.0000 0 12.011 1.152897 -23.603754 0.000000 48 C 6.0000 0 12.011 -6.154738 -22.944032 0.000000 49 C 6.0000 0 12.011 -12.808201 -20.357213 0.000000 50 C 6.0000 0 12.011 -18.418358 -15.649664 0.000000 51 C 6.0000 0 12.011 -22.105077 -9.519113 -0.000000 52 C 6.0000 0 12.011 -23.686966 -2.364568 -0.000000 53 C 6.0000 0 12.011 -22.879123 7.348755 -0.000000 54 C 6.0000 0 12.011 -19.767736 13.953318 -0.000000 55 C 6.0000 0 12.011 -14.654876 18.965316 -0.000000 56 C 6.0000 0 12.011 -8.157957 22.319208 0.000000 57 C 6.0000 0 12.011 -1.152697 23.715238 0.000000 58 C 6.0000 0 12.011 6.119741 22.931188 0.000000 59 C 6.0000 0 12.011 12.721121 20.211677 0.000000 60 C 6.0000 0 12.011 -23.702548 0.025015 -0.000000 61 C 6.0000 0 12.011 23.737473 0.011529 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.762569819124 0.00000000 0.00000000 C 2 1 0 3.885181717088 160.65640921 0.00000000 C 3 2 1 3.768684513141 161.92310406 0.00000000 C 4 3 2 3.886941927830 164.00333764 0.00000000 C 5 4 3 3.657407495404 162.78213100 0.00000000 C 6 5 4 3.886927555204 162.77711192 0.00000000 C 7 6 5 3.770313998463 164.02217184 0.00000000 C 8 7 6 3.886683302664 161.99775273 0.00000000 C 9 8 7 3.762890263383 160.43158655 0.00000000 C 10 9 8 5.351488861747 160.33269886 0.00000000 C 11 10 9 3.774751973915 161.07100428 0.00000000 C 12 11 10 3.891005145377 161.79199361 0.00000000 C 13 12 11 3.765014100994 161.27224018 0.00000000 C 14 13 12 3.892420315611 161.80576418 0.00000000 C 15 14 13 3.666514324430 164.48639334 0.00000000 C 16 15 14 3.892134034883 164.04997095 0.00000000 C 17 16 15 3.766246657255 161.96897040 0.00000000 C 18 17 16 3.891824002377 162.11764416 0.00000000 C 19 18 17 3.766877314650 161.56779531 0.00000000 C 1 2 3 1.227946963582 6.45605441 180.00000000 C 20 19 18 1.421286214834 167.97853913 0.00000000 C 19 18 17 1.331181471546 169.73643434 0.00000000 C 18 17 16 1.454414508368 169.36365849 0.00000000 C 17 16 15 1.346818076117 167.80577950 0.00000000 C 16 15 14 1.452878876070 167.76297145 0.00000000 C 15 14 13 1.222093153645 166.64150946 0.00000000 C 14 13 12 1.316073006799 166.23398821 0.00000000 C 13 12 11 1.213595612919 167.90441720 0.00000000 C 12 11 10 1.328542848406 169.73124807 0.00000000 C 11 10 9 1.231234810050 167.24721961 0.00000000 C 10 9 8 1.423603492561 167.93264500 0.00000000 C 9 8 7 1.330049478602 168.79802223 0.00000000 C 8 7 6 1.454790691060 169.76368003 0.00000000 C 7 6 5 1.347590877223 169.29991883 0.00000000 C 6 5 4 1.450377987821 166.27856866 0.00000000 C 5 4 3 1.219693160954 166.01053161 0.00000000 C 4 3 2 1.314087511765 168.13954030 0.00000000 C 3 2 1 1.213639271986 167.89877972 0.00000000 C 2 1 21 1.324780078232 168.94244064 180.00000000 C 40 2 21 1.133398005931 172.00491370 0.00000000 C 21 1 2 1.227588887874 175.96466490 0.00000000 C 1 2 3 1.421385693592 168.42556868 0.00000000 C 23 19 24 1.228903375512 169.49438796 0.00000000 C 24 18 25 1.134718877385 172.51700763 0.00000000 C 18 17 16 1.213711810517 6.41214345 180.00000000 C 26 16 27 1.130306898198 176.75413048 0.00000000 C 16 15 14 1.222015303760 2.26193998 180.00000085 C 28 14 29 1.130319194259 175.07239956 0.00000000 C 29 13 30 1.220208507988 173.41377990 0.00000000 C 30 12 31 1.133553170647 172.43048117 0.00000000 C 31 11 12 1.230907864142 176.16442515 0.00000000 C 11 10 9 1.423657322340 7.55065957 179.99999915 C 33 9 34 1.227990442716 169.23448674 0.00000000 C 34 8 35 1.133808345932 171.95357934 0.00000000 C 8 7 6 1.214120882417 5.94214886 180.00000000 C 36 6 37 1.128617251377 176.81764376 0.00000000 C 6 5 4 1.219692977868 3.22858169 180.00000000 C 38 4 39 1.128618190202 175.54489704 0.00000000 C 39 3 41 1.220363143167 173.94006474 0.00000000 C 53 11 31 1.264539770107 172.41735444 0.00000000 C 43 1 21 1.262495663480 172.35707198 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.110226517901 0.00000000 0.00000000 C 2 1 0 7.341929425814 160.65640921 0.00000000 C 3 2 1 7.121781614986 161.92310406 0.00000000 C 4 3 2 7.345255742055 164.00333764 0.00000000 C 5 4 3 6.911498526463 162.78213100 0.00000000 C 6 5 4 7.345228581728 162.77711192 0.00000000 C 7 6 5 7.124860895985 164.02217184 0.00000000 C 8 7 6 7.344767011319 161.99775273 0.00000000 C 9 8 7 7.110832069792 160.43158655 0.00000000 C 10 9 8 10.112848357432 160.33269886 0.00000000 C 11 10 9 7.133247454178 161.07100428 0.00000000 C 12 11 10 7.352934110441 161.79199361 0.00000000 C 13 12 11 7.114845541230 161.27224018 0.00000000 C 14 13 12 7.355608394615 161.80576418 0.00000000 C 15 14 13 6.928707939272 164.48639334 0.00000000 C 16 15 14 7.355067402442 164.04997095 0.00000000 C 17 16 15 7.117174735008 161.96897040 0.00000000 C 18 17 16 7.354481525914 162.11764416 0.00000000 C 19 18 17 7.118366504768 161.56779531 0.00000000 C 1 2 3 2.320483468150 6.45605441 180.00000000 C 20 19 18 2.685841703955 167.97853913 0.00000000 C 19 18 17 2.515568415772 169.73643434 0.00000000 C 18 17 16 2.748445106017 169.36365849 0.00000000 C 17 16 15 2.545117316075 167.80577950 0.00000000 C 16 15 14 2.745543181532 167.76297145 0.00000000 C 15 14 13 2.309421370530 166.64150946 0.00000000 C 14 13 12 2.487017555096 166.23398821 0.00000000 C 13 12 11 2.293363345746 167.90441720 0.00000000 C 12 11 10 2.510582140667 169.73124807 0.00000000 C 11 10 9 2.326696597546 167.24721961 0.00000000 C 10 9 8 2.690220724234 167.93264500 0.00000000 C 9 8 7 2.513429259123 168.79802223 0.00000000 C 8 7 6 2.749155988282 169.76368003 0.00000000 C 7 6 5 2.546577698522 169.29991883 0.00000000 C 6 5 4 2.740817187650 166.27856866 0.00000000 C 5 4 3 2.304886041621 166.01053161 0.00000000 C 4 3 2 2.483265513242 168.13954030 0.00000000 C 3 2 1 2.293445849426 167.89877972 0.00000000 C 2 1 21 2.503471535534 168.94244064 180.00000000 C 40 2 21 2.141811831941 172.00491370 0.00000000 C 21 1 2 2.319806803127 175.96466490 0.00000000 C 1 2 3 2.686029691562 168.42556868 0.00000000 C 23 19 24 2.322290824770 169.49438796 0.00000000 C 24 18 25 2.144307917247 172.51700763 0.00000000 C 18 17 16 2.293582927383 6.41214345 180.00000000 C 26 16 27 2.135970484876 176.75413048 0.00000000 C 16 15 14 2.309274255567 2.26193998 180.00000085 C 28 14 29 2.135993721063 175.07239956 0.00000000 C 29 13 30 2.305859906378 173.41377990 0.00000000 C 30 12 31 2.142105050761 172.43048117 0.00000000 C 31 11 12 2.326078759317 176.16442515 0.00000000 C 11 10 9 2.690322447775 7.55065957 179.99999915 C 33 9 34 2.320565631806 169.23448674 0.00000000 C 34 8 35 2.142587262166 171.95357934 0.00000000 C 8 7 6 2.294355961244 5.94214886 180.00000000 C 36 6 37 2.132777515121 176.81764376 0.00000000 C 6 5 4 2.304885695637 3.22858169 180.00000000 C 38 4 39 2.132779289243 175.54489704 0.00000000 C 39 3 41 2.306152124518 173.94006474 0.00000000 C 53 11 31 2.389633850954 172.41735444 0.00000000 C 43 1 21 2.385771049241 172.35707198 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28034 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69272 la=0 lb=0: 7912 shell pairs la=1 lb=0: 11246 shell pairs la=1 lb=1: 3928 shell pairs la=2 lb=0: 2686 shell pairs la=2 lb=1: 2014 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.74 MB left = 7452.26 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3918.547478946968 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.461e-07 Time for diagonalization ... 0.176 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.213 sec Total time needed ... 0.412 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 ... 1.0000e-11 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 ... 375920 Total number of batches ... 5899 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.1 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 (C62.en.tmp) **** Finished Guess after 10.0 sec Maximum memory used throughout the entire GUESS-calculation: 95.6 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 -2359.7180643792553383 0.00e+00 2.95e-02 6.44e-02 3.08e-02 0.700 1.8 Warning: op=0 Small HOMO/LUMO gap ( 0.006) - skipping pre-diagonalization Will do a full diagonalization 2 -2359.7318052073942454 -1.37e-02 1.90e-02 6.69e-02 2.18e-02 0.700 2.7 ***Turning on AO-DIIS*** 3 -2359.7412660300060452 -9.46e-03 1.26e-02 5.25e-02 1.53e-02 0.700 1.8 4 -2359.7476480120412816 -6.38e-03 2.92e-02 1.24e-01 1.07e-02 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2359.7629648046113289 -1.53e-02 7.04e-04 2.25e-03 1.45e-03 2.9 *** Restarting incremental Fock matrix formation *** 6 -2359.7630362157224226 -7.14e-05 6.42e-04 2.17e-03 5.58e-04 1.6 7 -2359.7630064159920948 2.98e-05 3.33e-04 1.01e-03 6.69e-04 1.4 8 -2359.7630796930206998 -7.33e-05 3.92e-04 9.30e-04 3.51e-04 1.6 9 -2359.7630651879462675 1.45e-05 2.00e-04 7.80e-04 5.88e-04 1.7 10 -2359.7630913396315009 -2.62e-05 2.44e-04 6.69e-04 2.67e-04 1.7 11 -2359.7630811172575704 1.02e-05 1.28e-04 3.23e-04 7.10e-04 1.8 12 -2359.7630940750896116 -1.30e-05 8.90e-05 1.88e-04 4.72e-05 2.4 13 -2359.7630937462554357 3.29e-07 4.87e-05 1.17e-04 7.31e-05 2.0 14 -2359.7630943908952759 -6.45e-07 7.91e-05 1.77e-04 1.23e-05 2.1 15 -2359.7630944062902927 -1.54e-08 3.50e-05 6.93e-05 9.07e-06 2.9 16 -2359.7630944668690063 -6.06e-08 1.06e-04 2.88e-04 3.92e-06 2.1 17 -2359.7630944430438831 2.38e-08 2.42e-05 5.59e-05 6.44e-06 2.3 18 -2359.7630944783477389 -3.53e-08 3.44e-05 1.03e-04 1.76e-06 2.4 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2359.76309448007396 Eh -64212.41830 eV Components: Nuclear Repulsion : 3918.54747894696811 Eh 106629.09782 eV Electronic Energy : -6278.31057342704207 Eh -170841.51612 eV One Electron Energy: -10957.22974095430800 Eh -298161.37948 eV Two Electron Energy: 4678.91916752726593 Eh 127319.86337 eV Virial components: Potential Energy : -4712.13236233420866 Eh -128223.64034 eV Kinetic Energy : 2352.36926785413425 Eh 64011.22205 eV Virial Ratio : 2.00314314029136 DFT components: N(Alpha) : 186.000017478864 electrons N(Beta) : 186.000017478864 electrons N(Total) : 372.000034957728 electrons E(X) : -321.977535311902 Eh E(C) : -12.120901437540 Eh E(XC) : -334.098436749442 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.5304e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0349e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.4353e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4523e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7601e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1747e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 46 sec Finished LeanSCF after 47.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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: 68.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023513318 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003213211 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2359.783394586643 ------------------------- -------------------- ************************************************************ * 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 ( 0.8 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000017385 0.000002829 -0.000000000 2 C : 0.000017693 0.000009678 0.000000000 3 C : 0.000012488 0.000014755 0.000000000 4 C : 0.000007295 0.000016373 0.000000000 5 C : 0.000001993 0.000019881 0.000000000 6 C : -0.000001985 0.000019883 0.000000000 7 C : -0.000007284 0.000016342 0.000000000 8 C : -0.000012425 0.000014704 -0.000000000 9 C : -0.000017907 0.000009812 -0.000000000 10 C : -0.000017886 0.000002720 -0.000000000 11 C : -0.000016964 -0.000002812 -0.000000000 12 C : -0.000016748 -0.000008878 -0.000000000 13 C : -0.000013400 -0.000014917 0.000000000 14 C : -0.000007907 -0.000018575 0.000000000 15 C : -0.000001281 -0.000018184 0.000000000 16 C : 0.000001361 -0.000018595 0.000000000 17 C : 0.000008002 -0.000018329 0.000000000 18 C : 0.000012710 -0.000014381 -0.000000000 19 C : 0.000016830 -0.000009289 -0.000000000 20 C : 0.000017889 -0.000003012 -0.000000000 21 C : 0.000019163 0.000004210 -0.000000000 22 C : 0.000017441 -0.000000292 -0.000000000 23 C : 0.000020786 -0.000006379 -0.000000000 24 C : 0.000015798 -0.000013682 -0.000000000 25 C : 0.000010983 -0.000016758 0.000000000 26 C : 0.000005301 -0.000017109 0.000000000 27 C : 0.000001303 -0.000016072 0.000000000 28 C : -0.000006646 -0.000018154 0.000000000 29 C : -0.000012761 -0.000017068 0.000000000 30 C : -0.000018363 -0.000011824 0.000000000 31 C : -0.000018377 -0.000004031 -0.000000000 32 C : -0.000017187 -0.000000004 -0.000000000 33 C : -0.000021612 0.000006392 -0.000000000 34 C : -0.000016312 0.000014620 -0.000000000 35 C : -0.000009940 0.000015249 -0.000000000 36 C : -0.000005901 0.000016805 0.000000000 37 C : -0.000001027 0.000018823 0.000000000 38 C : 0.000006842 0.000016714 0.000000000 39 C : 0.000011455 0.000015887 0.000000000 40 C : 0.000018900 0.000012831 0.000000000 41 C : 0.000016372 0.000014583 0.000000000 42 C : 0.000021197 0.000006292 -0.000000000 43 C : 0.000017066 0.000000222 -0.000000000 44 C : 0.000019278 -0.000004451 -0.000000000 45 C : 0.000017950 -0.000011974 -0.000000000 46 C : 0.000012303 -0.000016427 -0.000000000 47 C : 0.000006847 -0.000018213 0.000000000 48 C : -0.000001310 -0.000016335 0.000000000 49 C : -0.000005143 -0.000016772 0.000000000 50 C : -0.000011138 -0.000017290 0.000000000 51 C : -0.000016563 -0.000013954 0.000000000 52 C : -0.000020214 -0.000005833 -0.000000000 53 C : -0.000016715 -0.000000407 -0.000000000 54 C : -0.000019729 0.000004242 -0.000000000 55 C : -0.000018935 0.000012936 -0.000000000 56 C : -0.000011390 0.000015809 -0.000000000 57 C : -0.000006845 0.000016705 0.000000000 58 C : 0.000001043 0.000018823 0.000000000 59 C : 0.000005895 0.000016804 0.000000000 60 C : 0.000009982 0.000015314 0.000000000 61 C : -0.000014298 -0.000000231 -0.000000000 62 C : 0.000014643 -0.000000007 -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 ... 0.0001522764 RMS gradient ... 0.0000111654 MAX gradient ... 0.0000216125 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.029143212 0.178000797 0.000000000 2 C : -0.039868635 0.065186871 0.000000000 3 C : -0.130525175 0.111946100 -0.000000000 4 C : -0.111391847 0.057895498 0.000000000 5 C : -0.132941872 0.029324742 -0.000000000 6 C : 0.132986233 0.029176522 -0.000000000 7 C : 0.111859354 0.058024220 0.000000000 8 C : 0.130227200 0.111227247 0.000000000 9 C : 0.039933270 0.065181813 -0.000000000 10 C : 0.027527865 0.178622344 0.000000000 11 C : 0.028436538 -0.173475485 0.000000000 12 C : 0.039279803 -0.065629803 -0.000000000 13 C : 0.127917217 -0.114666388 0.000000000 14 C : 0.109317653 -0.056682181 -0.000000000 15 C : 0.130335188 -0.025595459 0.000000000 16 C : -0.130339046 -0.026137606 0.000000000 17 C : -0.108871445 -0.057434312 0.000000000 18 C : -0.128452088 -0.114471661 -0.000000000 19 C : -0.039908518 -0.064750117 -0.000000000 20 C : -0.028655815 -0.175851555 -0.000000000 21 C : -0.019915829 0.045285892 0.000000000 22 C : 0.017821360 0.135562532 0.000000000 23 C : 0.079996416 0.179707648 0.000000000 24 C : 0.233085059 0.274522856 0.000000000 25 C : 0.219733984 0.132660915 0.000000000 26 C : 0.346050424 0.092743034 -0.000000000 27 C : 0.116123014 0.002808394 -0.000000000 28 C : 0.246800438 -0.068021842 -0.000000000 29 C : 0.062805763 -0.037271396 -0.000000000 30 C : 0.160148422 -0.222727164 0.000000000 31 C : 0.019153805 -0.044904374 -0.000000000 32 C : -0.016730205 -0.133395742 0.000000000 33 C : -0.078981496 -0.181231740 -0.000000000 34 C : -0.238863791 -0.273362524 -0.000000000 35 C : -0.220548387 -0.130373919 -0.000000000 36 C : -0.347692974 -0.102640117 -0.000000000 37 C : -0.116012354 -0.003216552 -0.000000000 38 C : -0.247978861 0.076788431 0.000000000 39 C : -0.062437210 0.036719728 -0.000000000 40 C : -0.162857926 0.216764939 0.000000000 41 C : 0.238720322 -0.274858914 -0.000000000 42 C : 0.078932870 -0.181379114 -0.000000000 43 C : 0.017941362 -0.135318235 -0.000000000 44 C : -0.019932976 -0.044628097 -0.000000000 45 C : -0.159934250 -0.216222366 0.000000000 46 C : -0.062416423 -0.037547946 -0.000000000 47 C : -0.246394226 -0.069919961 -0.000000000 48 C : -0.115933408 0.002900881 -0.000000000 49 C : -0.346671840 0.090354405 0.000000000 50 C : -0.220667207 0.131593826 0.000000000 51 C : -0.231968547 0.279108900 -0.000000000 52 C : -0.078225441 0.179016138 -0.000000000 53 C : -0.018615667 0.133712181 0.000000000 54 C : 0.019948393 0.045538538 0.000000000 55 C : 0.162938544 0.215715254 -0.000000000 56 C : 0.062410048 0.036718198 0.000000000 57 C : 0.248113026 0.076553816 0.000000000 58 C : 0.116005549 -0.003352027 0.000000000 59 C : 0.347548822 -0.103004436 -0.000000000 60 C : 0.220810464 -0.130953295 0.000000000 61 C : 0.002931551 -0.000179500 -0.000000000 62 C : -0.002963289 -0.000158833 0.000000000 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000002 -0.0000000018 0.0000176008 Norm of the Cartesian gradient ... 1.6080228687 RMS gradient ... 0.1179059573 MAX gradient ... 0.3476929740 ------- TIMINGS ------- Total SCF gradient time .... 1.542 sec Densities .... 0.041 sec ( 2.7%) One electron gradient .... 0.088 sec ( 5.7%) RI-J Coulomb gradient .... 0.410 sec ( 26.6%) XC gradient .... 0.779 sec ( 50.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.3 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2359.783394587 Eh Current gradient norm .... 1.608022869 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 .... 0.838946408 Lowest eigenvalues of augmented Hessian: -0.594629125 0.009999984 0.009999986 0.009999996 0.009999997 Length of the computed step .... 0.648687493 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.009000 iter: 5 x= -0.334235 g= 4.694063 f(x)= 1.184691 iter: 10 x= -2.203594 g= 0.062093 f(x)= 0.003904 The output lambda is .... -2.205669 (14 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0206528517 Transforming coordinates: Iter 0: RMS(Cart)= 0.0335854939 RMS(Int)= 0.0206520995 done Storing new coordinates .... done The predicted energy change is .... -0.241620555 Previously predicted energy change .... -0.331467415 Actually observed energy change .... -0.337490701 Ratio of predicted to observed change .... 1.018171579 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.3374907009 0.0000050000 NO RMS gradient 0.0661179353 0.0001000000 NO MAX gradient 0.2414608804 0.0003000000 NO RMS step 0.0206528517 0.0020000000 NO MAX step 0.0641459173 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0339 Max(Angles) 0.61 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 3,C 0) 11.0183 -0.002029 0.0004 11.0187 2. B(C 6,C 0) 19.8902 -0.009412 0.0013 19.8915 3. B(C 6,C 3) 11.0828 -0.011645 0.0016 11.0844 4. B(C 9,C 3) 19.8901 -0.008629 0.0012 19.8913 5. B(C 9,C 6) 11.0184 -0.002624 0.0006 11.0190 6. B(C 9,C 0) 24.7424 -0.001756 0.0000 24.7424 7. B(C 20,C 0) 1.2279 -0.037501 0.0079 1.2358 8. B(C 21,C 19) 1.4213 0.133792 -0.0260 1.3953 9. B(C 22,C 18) 1.3312 0.104403 -0.0181 1.3131 10. B(C 23,C 3) 20.0202 -0.000983 -0.0001 20.0201 11. B(C 23,C 6) 24.8352 -0.006238 0.0006 24.8358 12. B(C 23,C 17) 1.4544 0.128537 -0.0255 1.4289 13. B(C 23,C 9) 24.6674 0.001094 -0.0007 24.6667 14. B(C 23,C 0) 11.2396 0.003784 -0.0009 11.2387 15. B(C 24,C 16) 1.3468 0.141722 -0.0250 1.3218 16. B(C 25,C 15) 1.4529 0.120357 -0.0236 1.4293 17. B(C 26,C 23) 11.1818 -0.004162 0.0005 11.1823 18. B(C 26,C 0) 19.9620 -0.001765 -0.0001 19.9619 19. B(C 26,C 3) 24.5973 -0.007094 0.0008 24.5981 20. B(C 26,C 6) 24.3249 -0.006429 0.0007 24.3255 21. B(C 26,C 14) 1.2221 -0.014488 0.0047 1.2268 22. B(C 26,C 9) 19.2015 0.002640 -0.0010 19.2005 23. B(C 27,C 13) 1.3161 0.018148 -0.0018 1.3142 24. B(C 28,C 12) 1.2136 -0.042982 0.0093 1.2229 25. B(C 29,C 23) 20.1837 -0.005921 0.0005 20.1842 26. B(C 29,C 3) 24.5971 -0.003162 0.0000 24.5972 27. B(C 29,C 11) 1.3285 0.015141 -0.0028 1.3258 28. B(C 29,C 26) 11.0675 -0.006807 0.0008 11.0683 29. B(C 29,C 0) 24.9174 -0.001200 -0.0003 24.9171 30. B(C 29,C 9) 10.2543 0.012525 -0.0025 10.2518 31. B(C 29,C 6) 19.3396 0.004382 -0.0010 19.3385 32. B(C 30,C 10) 1.2312 -0.056478 0.0104 1.2417 33. B(C 31,C 9) 1.4236 0.119535 -0.0237 1.3999 34. B(C 32,C 8) 1.3300 0.110443 -0.0191 1.3109 35. B(C 33,C 7) 1.4548 0.126647 -0.0256 1.4292 36. B(C 34,C 6) 1.3476 0.137915 -0.0250 1.3226 37. B(C 35,C 5) 1.4504 0.133341 -0.0255 1.4249 38. B(C 36,C 4) 1.2197 -0.002237 0.0034 1.2231 39. B(C 37,C 3) 1.3141 0.029089 -0.0035 1.3106 40. B(C 38,C 2) 1.2136 -0.042271 0.0087 1.2223 41. B(C 39,C 1) 1.3248 0.037072 -0.0060 1.3188 42. B(C 40,C 39) 1.1334 -0.234574 0.0333 1.1667 43. B(C 40,C 2) 1.4542 0.130141 -0.0261 1.4281 44. B(C 41,C 20) 1.2276 -0.086065 0.0156 1.2432 45. B(C 41,C 1) 1.3296 0.113349 -0.0195 1.3101 46. B(C 42,C 0) 1.4214 0.133158 -0.0260 1.3954 47. B(C 43,C 22) 1.2289 -0.092955 0.0165 1.2454 48. B(C 43,C 19) 1.2292 -0.044524 0.0090 1.2382 49. B(C 44,C 23) 1.1347 -0.241461 0.0339 1.1687 50. B(C 44,C 18) 1.3264 0.028309 -0.0047 1.3217 51. B(C 45,C 24) 1.2203 -0.115521 0.0204 1.2406 52. B(C 45,C 17) 1.2137 -0.043270 0.0091 1.2228 53. B(C 46,C 25) 1.1303 -0.237770 0.0336 1.1639 54. B(C 46,C 16) 1.3161 0.018567 -0.0021 1.3140 55. B(C 47,C 26) 1.2242 -0.129840 0.0223 1.2465 56. B(C 47,C 15) 1.2220 -0.013692 0.0045 1.2265 57. B(C 48,C 27) 1.1303 -0.238254 0.0338 1.1641 58. B(C 48,C 14) 1.4529 0.119748 -0.0233 1.4296 59. B(C 49,C 28) 1.2202 -0.115639 0.0206 1.2408 60. B(C 49,C 13) 1.3467 0.141651 -0.0248 1.3220 61. B(C 50,C 29) 1.1336 -0.235843 0.0337 1.1673 62. B(C 50,C 12) 1.4542 0.128709 -0.0252 1.4290 63. B(C 51,C 30) 1.2309 -0.104896 0.0180 1.2489 64. B(C 51,C 11) 1.3334 0.091484 -0.0162 1.3171 65. B(C 52,C 10) 1.4237 0.119500 -0.0237 1.4000 66. B(C 53,C 32) 1.2280 -0.088557 0.0159 1.2439 67. B(C 53,C 9) 1.2283 -0.039616 0.0081 1.2364 68. B(C 54,C 33) 1.1338 -0.236950 0.0335 1.1673 69. B(C 54,C 8) 1.3253 0.034061 -0.0056 1.3197 70. B(C 55,C 34) 1.2208 -0.117945 0.0202 1.2410 71. B(C 55,C 7) 1.2141 -0.045079 0.0090 1.2231 72. B(C 56,C 35) 1.1286 -0.229703 0.0330 1.1616 73. B(C 56,C 6) 1.3141 0.029139 -0.0035 1.3105 74. B(C 57,C 36) 1.2219 -0.118065 0.0212 1.2431 75. B(C 57,C 5) 1.2197 -0.002238 0.0034 1.2231 76. B(C 58,C 37) 1.1286 -0.229690 0.0330 1.1616 77. B(C 58,C 4) 1.4504 0.133322 -0.0255 1.4249 78. B(C 59,C 38) 1.2204 -0.115173 0.0199 1.2403 79. B(C 59,C 3) 1.3470 0.141158 -0.0254 1.3216 80. B(C 60,C 52) 1.2645 -0.015242 0.0038 1.2684 81. B(C 60,C 31) 1.2645 -0.015043 0.0038 1.2683 82. B(C 61,C 42) 1.2625 -0.002894 0.0021 1.2646 83. B(C 61,C 21) 1.2625 -0.003047 0.0022 1.2647 84. A(C 20,C 0,C 42) 174.88 -0.018851 0.11 174.99 85. L(C 39,C 1,C 41,C 20, 1) 177.16 0.017400 -0.27 176.88 86. L(C 39,C 1,C 41,C 20, 2) 180.00 -0.000000 -0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000000 0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 175.67 0.008028 -0.09 175.59 89. A(C 37,C 3,C 59) 173.44 -0.044156 0.61 174.05 90. A(C 36,C 4,C 58) 169.51 0.023203 -0.32 169.19 91. A(C 35,C 5,C 57) 169.51 0.023372 -0.33 169.18 92. A(C 34,C 6,C 56) 173.44 -0.043653 0.59 174.03 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000000 0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 175.71 0.005855 -0.04 175.66 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000000 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 177.09 0.021223 -0.33 176.76 97. A(C 31,C 9,C 53) 174.58 -0.001316 -0.18 174.40 98. A(C 30,C 10,C 52) 174.80 -0.016350 0.40 175.19 99. L(C 29,C 11,C 51,C 30, 1) 177.61 -0.007533 0.02 177.62 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000000 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 175.44 0.021236 -0.36 175.08 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000000 -0.00 180.00 103. A(C 27,C 13,C 49) 172.25 0.020935 -0.21 172.04 104. A(C 26,C 14,C 48) 170.26 -0.018087 0.25 170.51 105. A(C 25,C 15,C 47) 170.02 -0.005256 0.11 170.14 106. A(C 24,C 16,C 46) 172.31 0.017896 -0.18 172.12 107. L(C 23,C 17,C 45,C 44, 1) 175.78 0.002717 -0.14 175.63 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000000 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 177.48 -0.000773 -0.00 177.48 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000000 -0.00 180.00 111. A(C 21,C 19,C 43) 174.47 0.002241 0.09 174.56 112. L(C 0,C 20,C 41,C 1, 1) 175.96 -0.003557 -0.04 175.92 113. L(C 0,C 20,C 41,C 1, 2) 180.00 -0.000000 0.00 180.00 114. A(C 19,C 21,C 61) 172.16 0.000894 0.07 172.24 115. A(C 18,C 22,C 43) 169.49 -0.003610 0.19 169.69 116. A(C 17,C 23,C 44) 172.52 -0.017915 0.07 172.59 117. A(C 16,C 24,C 45) 174.10 0.014259 -0.16 173.94 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000000 -0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 176.75 0.010095 -0.12 176.64 120. L(C 14,C 26,C 47,C 48, 2) 180.00 0.000000 -0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 177.95 -0.034695 0.32 178.28 122. L(C 13,C 27,C 48,C 49, 2) 180.00 0.000000 -0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 175.07 0.011138 -0.10 174.97 124. A(C 12,C 28,C 49) 173.41 0.020953 -0.25 173.16 125. A(C 11,C 29,C 50) 172.43 -0.009221 -0.07 172.36 126. L(C 10,C 30,C 51,C 11, 2) 180.00 -0.000000 0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 176.16 -0.016445 0.37 176.53 128. A(C 9,C 31,C 60) 172.31 -0.006481 0.05 172.37 129. A(C 8,C 32,C 53) 169.23 0.011723 -0.17 169.07 130. A(C 7,C 33,C 54) 171.95 0.011679 -0.08 171.87 131. A(C 6,C 34,C 55) 174.80 -0.024988 0.39 175.19 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000000 -0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 176.82 0.007472 -0.16 176.65 134. L(C 4,C 36,C 57,C 58, 2) 180.00 -0.000000 0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 176.77 0.030550 -0.48 176.29 136. L(C 3,C 37,C 58,C 59, 2) 180.00 -0.000000 0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 175.54 -0.015329 0.20 175.74 138. A(C 2,C 38,C 59) 173.94 -0.009017 0.19 174.13 139. A(C 1,C 39,C 40) 172.00 0.012939 -0.11 171.89 140. A(C 2,C 40,C 39) 171.94 0.012978 -0.12 171.82 141. A(C 1,C 41,C 20) 169.37 0.004172 -0.05 169.32 142. A(C 0,C 42,C 61) 172.36 -0.009069 0.09 172.44 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000000 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 175.84 0.002168 0.08 175.92 145. A(C 18,C 44,C 23) 172.49 -0.013555 0.13 172.63 146. A(C 17,C 45,C 24) 173.65 0.007365 -0.10 173.55 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000000 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 175.03 0.013581 -0.14 174.89 149. L(C 15,C 47,C 26,C 25, 1) 177.63 -0.017569 0.17 177.80 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000000 0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000000 -0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 176.88 0.002985 -0.03 176.85 153. A(C 13,C 49,C 28) 173.94 0.022963 -0.25 173.69 154. A(C 12,C 50,C 29) 172.09 0.005885 -0.21 171.88 155. A(C 11,C 51,C 30) 169.78 -0.019833 0.41 170.19 156. A(C 10,C 52,C 60) 172.42 -0.013630 0.33 172.75 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000000 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 175.75 0.008640 -0.24 175.52 159. A(C 8,C 54,C 33) 171.99 0.013437 -0.11 171.88 160. A(C 7,C 55,C 34) 173.98 -0.011211 0.22 174.20 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000000 -0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 175.54 -0.014949 0.19 175.73 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000000 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 176.77 0.030607 -0.48 176.29 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000000 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 176.82 0.007177 -0.15 176.67 167. A(C 3,C 59,C 38) 174.78 -0.023648 0.37 175.15 168. L(C 31,C 60,C 52,C 9, 2) 180.00 -0.000000 0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 180.12 -0.006517 0.10 180.22 170. L(C 21,C 61,C 42,C 19, 2) 180.00 0.000000 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 180.02 -0.000551 -0.01 180.00 172. D(C 35,C 5,C 4,C 58) 0.00 -0.000000 0.00 0.00 173. D(C 25,C 15,C 14,C 48) 0.00 -0.000000 0.00 0.00 174. D(C 61,C 21,C 19,C 43) -0.00 0.000000 -0.00 -0.00 175. D(C 18,C 22,C 19,C 21) 0.00 0.000000 -0.00 -0.00 176. D(C 45,C 24,C 16,C 46) -0.00 -0.000000 0.00 -0.00 177. D(C 15,C 25,C 16,C 24) 0.00 -0.000000 0.00 0.00 178. D(C 13,C 27,C 14,C 26) -0.00 -0.000000 0.00 0.00 179. D(C 60,C 31,C 9,C 53) -0.00 0.000000 -0.00 -0.00 180. D(C 8,C 32,C 9,C 31) -0.00 0.000000 -0.00 -0.00 181. D(C 55,C 34,C 6,C 56) 0.00 -0.000000 0.00 0.00 182. D(C 5,C 35,C 6,C 34) 0.00 -0.000000 0.00 0.00 183. D(C 3,C 37,C 4,C 36) 0.00 -0.000000 -0.00 0.00 184. D(C 2,C 40,C 39,C 1) -0.00 0.000000 -0.00 -0.00 185. D(C 39,C 40,C 38,C 59) -0.00 0.000000 -0.00 -0.00 186. D(C 1,C 41,C 0,C 42) -0.00 0.000000 -0.00 -0.00 187. D(C 20,C 41,C 39,C 40) -0.00 0.000000 -0.00 -0.00 188. D(C 0,C 42,C 21,C 19) -0.00 0.000000 -0.00 -0.00 189. D(C 61,C 42,C 0,C 20) -0.00 0.000000 -0.00 -0.00 190. D(C 18,C 44,C 23,C 17) 0.00 -0.000000 0.00 0.00 191. D(C 23,C 44,C 22,C 43) 0.00 -0.000000 0.00 0.00 192. D(C 17,C 45,C 24,C 16) 0.00 -0.000000 0.00 0.00 193. D(C 24,C 45,C 23,C 44) 0.00 -0.000000 0.00 0.00 194. D(C 16,C 46,C 15,C 47) -0.00 -0.000000 0.00 -0.00 195. D(C 14,C 48,C 13,C 49) 0.00 -0.000000 0.00 0.00 196. D(C 13,C 49,C 28,C 12) 0.00 -0.000000 0.00 0.00 197. D(C 28,C 49,C 13,C 27) -0.00 -0.000000 0.00 -0.00 198. D(C 12,C 50,C 29,C 11) -0.00 0.000000 0.00 -0.00 199. D(C 29,C 50,C 28,C 49) -0.00 -0.000000 0.00 0.00 200. D(C 30,C 51,C 29,C 50) -0.00 0.000000 -0.00 -0.00 201. D(C 11,C 51,C 10,C 52) -0.00 0.000000 -0.00 -0.00 202. D(C 60,C 52,C 10,C 30) -0.00 0.000000 -0.00 -0.00 203. D(C 10,C 52,C 31,C 9) 0.00 0.000000 -0.00 -0.00 204. D(C 8,C 54,C 33,C 7) 0.00 -0.000000 -0.00 0.00 205. D(C 33,C 54,C 32,C 53) 0.00 0.000000 -0.00 -0.00 206. D(C 7,C 55,C 34,C 6) 0.00 -0.000000 0.00 0.00 207. D(C 34,C 55,C 33,C 54) 0.00 -0.000000 0.00 0.00 208. D(C 6,C 56,C 5,C 57) 0.00 -0.000000 0.00 0.00 209. D(C 4,C 58,C 3,C 59) -0.00 0.000000 -0.00 -0.00 210. D(C 3,C 59,C 38,C 2) -0.00 0.000000 -0.00 -0.00 211. D(C 38,C 59,C 3,C 37) 0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.139 %) Internal coordinates : 0.000 s ( 0.353 %) B/P matrices and projection : 0.008 s (40.116 %) Hessian update/contruction : 0.001 s ( 4.852 %) Making the step : 0.008 s (40.597 %) Converting the step to Cartesian: 0.001 s ( 3.564 %) Storing new data : 0.000 s ( 0.208 %) Checking convergence : 0.000 s ( 0.508 %) Final printing : 0.002 s ( 9.662 %) Total time : 0.019 s Time for energy+gradient : 100.784 s Time for complete geometry iter : 112.023 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.362984 2.660698 -0.000000 C 11.136134 6.221881 0.000000 C 8.700771 9.250190 0.000000 C 5.542670 11.314875 0.000000 C 1.843943 12.524172 0.000000 C -1.840664 12.528494 0.000000 C -5.541685 11.326465 -0.000000 C -8.706735 9.267266 -0.000000 C -11.159741 6.249638 -0.000000 C -12.379392 2.685658 -0.000000 C -12.291249 -2.627790 0.000000 C -11.076242 -6.217318 0.000000 C -8.749988 -9.342870 0.000000 C -5.619048 -11.441323 0.000000 C -1.852288 -12.456417 0.000000 C 1.846237 -12.457422 0.000000 C 5.599620 -11.398933 -0.000000 C 8.715455 -9.276115 -0.000000 C 11.097970 -6.192962 -0.000000 C 12.358442 -2.634364 -0.000000 C 12.093935 3.866936 -0.000000 C 12.546801 -1.251871 -0.000000 C 11.706005 -5.029131 -0.000000 C 9.723897 -8.263764 -0.000000 C 6.764100 -10.773426 -0.000000 C 3.244847 -12.162708 -0.000000 C -0.626076 -12.497194 0.000000 C -4.380646 -11.881545 0.000000 C -7.822312 -10.139717 0.000000 C -10.441000 -7.381151 0.000000 C -12.012290 -3.837868 0.000000 C -12.537220 1.294538 -0.000000 C -11.765426 5.086929 -0.000000 C -9.752090 8.292554 -0.000000 C -6.709087 10.704734 -0.000000 C -3.220668 12.173288 0.000000 C 0.623322 12.604394 0.000000 C 4.328729 11.809052 0.000000 C 7.748874 10.017025 0.000000 C 10.467818 7.358827 0.000000 C 9.740650 8.271285 0.000000 C 11.737668 5.058022 0.000000 C 12.546636 1.277440 -0.000000 C 12.075776 -3.839846 -0.000000 C 10.435005 -7.336343 -0.000000 C 7.788994 -10.074254 -0.000000 C 4.367742 -11.856295 -0.000000 C 0.620447 -12.500957 0.000000 C -3.253767 -12.173916 0.000000 C -6.791490 -10.830456 0.000000 C -9.750151 -8.322106 0.000000 C -11.658751 -5.035843 0.000000 C -12.490623 -1.241950 -0.000000 C -12.120419 3.894718 -0.000000 C -10.484786 7.383723 -0.000000 C -7.751625 10.031371 -0.000000 C -4.326931 11.818593 -0.000000 C -0.619859 12.605871 0.000000 C 3.223170 12.165927 0.000000 C 6.708384 10.692113 0.000000 C -12.511490 0.026370 -0.000000 C 12.546710 0.012808 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.362654 5.027991 -0.000000 1 C 6.0000 0 12.011 21.044243 11.757651 0.000000 2 C 6.0000 0 12.011 16.442075 17.480325 0.000000 3 C 6.0000 0 12.011 10.474128 21.382015 0.000000 4 C 6.0000 0 12.011 3.484547 23.667254 0.000000 5 C 6.0000 0 12.011 -3.478351 23.675423 0.000000 6 C 6.0000 0 12.011 -10.472267 21.403916 -0.000000 7 C 6.0000 0 12.011 -16.453344 17.512594 -0.000000 8 C 6.0000 0 12.011 -21.088855 11.810104 -0.000000 9 C 6.0000 0 12.011 -23.393661 5.075158 -0.000000 10 C 6.0000 0 12.011 -23.227094 -4.965803 0.000000 11 C 6.0000 0 12.011 -20.931063 -11.749028 0.000000 12 C 6.0000 0 12.011 -16.535080 -17.655465 0.000000 13 C 6.0000 0 12.011 -10.618463 -21.620968 0.000000 14 C 6.0000 0 12.011 -3.500317 -23.539217 0.000000 15 C 6.0000 0 12.011 3.488882 -23.541115 0.000000 16 C 6.0000 0 12.011 10.581748 -21.540862 -0.000000 17 C 6.0000 0 12.011 16.469824 -17.529317 -0.000000 18 C 6.0000 0 12.011 20.972125 -11.703002 -0.000000 19 C 6.0000 0 12.011 23.354071 -4.978227 -0.000000 20 C 6.0000 0 12.011 22.854225 7.307450 -0.000000 21 C 6.0000 0 12.011 23.710018 -2.365694 -0.000000 22 C 6.0000 0 12.011 22.121144 -9.503680 -0.000000 23 C 6.0000 0 12.011 18.375503 -15.616251 -0.000000 24 C 6.0000 0 12.011 12.782296 -20.358825 -0.000000 25 C 6.0000 0 12.011 6.131873 -22.984187 -0.000000 26 C 6.0000 0 12.011 -1.183112 -23.616275 0.000000 27 C 6.0000 0 12.011 -8.278221 -22.452867 0.000000 28 C 6.0000 0 12.011 -14.782027 -19.161288 0.000000 29 C 6.0000 0 12.011 -19.730631 -13.948354 0.000000 30 C 6.0000 0 12.011 -22.699939 -7.252520 0.000000 31 C 6.0000 0 12.011 -23.691912 2.446323 -0.000000 32 C 6.0000 0 12.011 -22.233434 9.612903 -0.000000 33 C 6.0000 0 12.011 -18.428780 15.670656 -0.000000 34 C 6.0000 0 12.011 -12.678337 20.229016 -0.000000 35 C 6.0000 0 12.011 -6.086181 23.004180 0.000000 36 C 6.0000 0 12.011 1.177907 23.818854 0.000000 37 C 6.0000 0 12.011 8.180112 22.315874 0.000000 38 C 6.0000 0 12.011 14.643250 18.929435 0.000000 39 C 6.0000 0 12.011 19.781310 13.906168 0.000000 40 C 6.0000 0 12.011 18.407161 15.630464 0.000000 41 C 6.0000 0 12.011 22.180979 9.558276 0.000000 42 C 6.0000 0 12.011 23.709707 2.414011 -0.000000 43 C 6.0000 0 12.011 22.819910 -7.256258 -0.000000 44 C 6.0000 0 12.011 19.719302 -13.863678 -0.000000 45 C 6.0000 0 12.011 14.719065 -19.037582 -0.000000 46 C 6.0000 0 12.011 8.253835 -22.405150 -0.000000 47 C 6.0000 0 12.011 1.172474 -23.623386 0.000000 48 C 6.0000 0 12.011 -6.148729 -23.005368 0.000000 49 C 6.0000 0 12.011 -12.834055 -20.466595 0.000000 50 C 6.0000 0 12.011 -18.425115 -15.726501 0.000000 51 C 6.0000 0 12.011 -22.031846 -9.516364 0.000000 52 C 6.0000 0 12.011 -23.603857 -2.346945 -0.000000 53 C 6.0000 0 12.011 -22.904272 7.359951 -0.000000 54 C 6.0000 0 12.011 -19.813375 13.953214 -0.000000 55 C 6.0000 0 12.011 -14.648448 18.956543 -0.000000 56 C 6.0000 0 12.011 -8.176715 22.333904 -0.000000 57 C 6.0000 0 12.011 -1.171364 23.821643 0.000000 58 C 6.0000 0 12.011 6.090909 22.990271 0.000000 59 C 6.0000 0 12.011 12.677009 20.205166 0.000000 60 C 6.0000 0 12.011 -23.643289 0.049833 -0.000000 61 C 6.0000 0 12.011 23.709845 0.024204 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.766587641161 0.00000000 0.00000000 C 2 1 0 3.886083215218 160.20296224 0.00000000 C 3 2 1 3.773132972464 161.98182368 0.00000000 C 4 3 2 3.891397825973 164.92949872 0.00000000 C 5 4 3 3.684609533325 161.96209293 0.00000000 C 6 5 4 3.891328031332 161.93985724 0.00000000 C 7 6 5 3.775955396577 164.94466932 0.00000000 C 8 7 6 3.888870961436 162.15565572 0.00000000 C 9 8 7 3.766895616376 159.78436484 0.00000000 C 10 9 8 5.314178575481 160.15785927 0.00000000 C 11 10 9 3.789585309152 162.25010323 0.00000000 C 12 11 10 3.896220085213 162.04107568 0.00000000 C 13 12 11 3.769123010557 160.49042749 0.00000000 C 14 13 12 3.901140959666 161.25095500 0.00000000 C 15 14 13 3.698524952065 164.93338112 0.00000000 C 16 15 14 3.899779721770 164.23549191 0.00000000 C 17 16 15 3.770250237484 161.48234448 0.00000000 C 18 17 16 3.896435462834 161.96175055 0.00000000 C 19 18 17 3.775236038420 161.80923143 0.00000000 C 1 2 3 1.235878774192 6.43527306 180.00000000 C 20 19 18 1.395265664429 168.25414597 0.00000000 C 19 18 17 1.313091466094 169.88933276 0.00000000 C 18 17 16 1.428918834435 169.15576008 0.00000000 C 17 16 15 1.321844152140 167.50622023 0.00000000 C 16 15 14 1.429323744751 168.08520483 0.00000000 C 15 14 13 1.226889490004 166.82247522 0.00000000 C 14 13 12 1.314319881889 165.73782976 0.00000000 C 13 12 11 1.222925865034 167.32083137 0.00000000 C 12 11 10 1.325910449453 170.07374924 0.00000000 C 11 10 9 1.241816388245 167.96880695 0.00000000 C 10 9 8 1.400044037440 167.58096962 0.00000000 C 9 8 7 1.311009697910 168.40876986 0.00000000 C 8 7 6 1.429276408965 170.05114251 0.00000000 C 7 6 5 1.322639772798 169.95420814 0.00000000 C 6 5 4 1.424985768564 165.49844422 0.00000000 C 5 4 3 1.223254725131 165.65511708 0.00000000 C 4 3 2 1.310672807734 168.97486688 0.00000000 C 3 2 1 1.222352481888 167.66065521 0.00000000 C 2 1 21 1.318822098954 168.56146628 180.00000000 C 40 2 21 1.166770608095 171.89517794 0.00000000 C 21 1 2 1.243226249487 175.92139183 0.00000000 C 1 2 3 1.395397025795 168.55365289 0.00000000 C 20 19 18 1.238178817905 6.30785906 180.00000085 C 24 18 25 1.168668050444 172.59030586 0.00000000 C 18 17 16 1.222848080944 6.47804514 180.00000000 C 26 16 27 1.163950489385 176.63606956 0.00000000 C 16 15 14 1.226563306313 2.04964822 180.00000000 C 28 14 29 1.164188986777 174.97575999 0.00000000 C 29 13 30 1.240852556619 173.16383441 0.00000000 C 30 12 31 1.167334372713 172.34039656 0.00000000 C 31 11 12 1.249053282556 176.53947536 0.00000000 C 11 10 9 1.400107989876 7.23632853 179.99999915 C 10 9 8 1.236484706203 6.80203948 180.00000000 C 34 8 35 1.167397822114 171.87272577 0.00000000 C 8 7 6 1.223148070093 5.61217674 180.00000000 C 36 6 37 1.161733645521 176.65723927 0.00000000 C 6 5 4 1.223254674762 3.69385928 180.00000085 C 38 4 39 1.161731252967 175.73962963 0.00000000 C 39 3 41 1.240307675850 174.12174964 0.00000000 C 32 10 54 1.268429048604 172.36494085 0.00000000 C 43 1 21 1.264631337849 172.44051582 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.117819101207 0.00000000 0.00000000 C 2 1 0 7.343633010390 160.20296224 0.00000000 C 3 2 1 7.130187984824 161.98182368 0.00000000 C 4 3 2 7.353676169226 164.92949872 0.00000000 C 5 4 3 6.962902928419 161.96209293 0.00000000 C 6 5 4 7.353544276469 161.93985724 0.00000000 C 7 6 5 7.135521593433 164.94466932 0.00000000 C 8 7 6 7.348901087273 162.15565572 0.00000000 C 9 8 7 7.118401090019 159.78436484 0.00000000 C 10 9 8 10.042342134411 160.15785927 0.00000000 C 11 10 9 7.161278395429 162.25010323 0.00000000 C 12 11 10 7.362788918536 162.04107568 0.00000000 C 13 12 11 7.122610255014 160.49042749 0.00000000 C 14 13 12 7.372088023592 161.25095500 0.00000000 C 15 14 13 6.989199258877 164.93338112 0.00000000 C 16 15 14 7.369515656765 164.23549191 0.00000000 C 17 16 15 7.124740405195 161.48234448 0.00000000 C 18 17 16 7.363195923255 161.96175055 0.00000000 C 19 18 17 7.134162203523 161.80923143 0.00000000 C 1 2 3 2.335472417950 6.43527306 180.00000000 C 20 19 18 2.636669989834 168.25414597 0.00000000 C 19 18 17 2.481383259707 169.88933276 0.00000000 C 18 17 16 2.700265264684 169.15576008 0.00000000 C 17 16 15 2.497923439270 167.50622023 0.00000000 C 16 15 14 2.701030434289 168.08520483 0.00000000 C 15 14 13 2.318485132693 166.82247522 0.00000000 C 14 13 12 2.483704629138 165.73782976 0.00000000 C 13 12 11 2.310994967003 167.32083137 0.00000000 C 12 11 10 2.505607627571 170.07374924 0.00000000 C 11 10 9 2.346692882398 167.96880695 0.00000000 C 10 9 8 2.645699806190 167.58096962 0.00000000 C 9 8 7 2.477449287964 168.40876986 0.00000000 C 8 7 6 2.700940982618 170.05114251 0.00000000 C 7 6 5 2.499426944421 169.95420814 0.00000000 C 6 5 4 2.692832847322 165.49844422 0.00000000 C 5 4 3 2.311616422522 165.65511708 0.00000000 C 4 3 2 2.476812657794 168.97486688 0.00000000 C 3 2 1 2.309911429888 167.66065521 0.00000000 C 2 1 21 2.492212586387 168.56146628 180.00000000 C 40 2 21 2.204876910408 171.89517794 0.00000000 C 21 1 2 2.349357134032 175.92139183 0.00000000 C 1 2 3 2.636918226840 168.55365289 0.00000000 C 20 19 18 2.339818870662 6.30785906 180.00000085 C 24 18 25 2.208462556803 172.59030586 0.00000000 C 18 17 16 2.310847976376 6.47804514 180.00000000 C 26 16 27 2.199547658380 176.63606956 0.00000000 C 16 15 14 2.317868734848 2.04964822 180.00000000 C 28 14 29 2.199998353137 174.97575999 0.00000000 C 29 13 30 2.344871504586 173.16383441 0.00000000 C 30 12 31 2.205942271140 172.34039656 0.00000000 C 31 11 12 2.360368630706 176.53947536 0.00000000 C 11 10 9 2.645820658780 7.23632853 179.99999915 C 10 9 8 2.336617463505 6.80203948 180.00000000 C 34 8 35 2.206062173132 171.87272577 0.00000000 C 8 7 6 2.311414873711 5.61217674 180.00000000 C 36 6 37 2.195358430597 176.65723927 0.00000000 C 6 5 4 2.311616327339 3.69385928 180.00000085 C 38 4 39 2.195353909325 175.73962963 0.00000000 C 39 3 41 2.343841829156 174.12174964 0.00000000 C 32 10 54 2.396983522171 172.36494085 0.00000000 C 43 1 21 2.389806888909 172.44051582 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28019 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69194 la=0 lb=0: 7894 shell pairs la=1 lb=0: 11272 shell pairs la=1 lb=1: 3923 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2016 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.72 MB left = 7452.28 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3913.629960714027 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.514e-07 Time for diagonalization ... 0.179 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.219 sec Total time needed ... 0.420 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 ... 1.0000e-11 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 ... 375899 Total number of batches ... 5898 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.0 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 (C62.en.tmp) **** Finished Guess after 12.9 sec Maximum memory used throughout the entire GUESS-calculation: 95.6 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 -2359.9688719831310664 0.00e+00 4.20e-02 7.86e-02 3.05e-02 0.700 1.8 Warning: op=0 Small HOMO/LUMO gap ( 0.008) - skipping pre-diagonalization Will do a full diagonalization 2 -2359.9811537291152490 -1.23e-02 2.76e-02 4.82e-02 2.15e-02 0.700 2.7 ***Turning on AO-DIIS*** 3 -2359.9896355508781198 -8.48e-03 1.78e-02 3.38e-02 1.51e-02 0.700 1.8 4 -2359.9953577260066595 -5.72e-03 4.16e-02 7.96e-02 1.05e-02 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.0090988656884292 -1.37e-02 8.87e-04 2.01e-03 1.33e-03 2.7 *** Restarting incremental Fock matrix formation *** 6 -2360.0091663844577852 -6.75e-05 6.58e-04 1.79e-03 5.49e-04 2.2 7 -2360.0091572966639433 9.09e-06 3.08e-04 9.01e-04 5.60e-04 1.4 8 -2360.0092126506688146 -5.54e-05 3.62e-04 7.23e-04 3.34e-04 2.5 9 -2360.0092020957763452 1.06e-05 1.99e-04 5.99e-04 5.78e-04 1.6 10 -2360.0092231588196228 -2.11e-05 2.39e-04 6.06e-04 1.82e-04 1.7 11 -2360.0092176348061912 5.52e-06 1.08e-04 2.33e-04 4.48e-04 1.8 12 -2360.0092250047582638 -7.37e-06 1.60e-04 3.21e-04 2.36e-05 1.9 13 -2360.0092246871899988 3.18e-07 4.65e-05 8.28e-05 5.13e-05 1.9 14 -2360.0092251512933217 -4.64e-07 9.15e-05 2.04e-04 8.36e-06 2.0 15 -2360.0092251665364529 -1.52e-08 1.13e-04 2.15e-04 1.58e-05 2.1 16 -2360.0092251723799563 -5.84e-09 4.03e-05 1.07e-04 3.68e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.00922515517323 Eh -64219.11585 eV Components: Nuclear Repulsion : 3913.62996071402722 Eh 106495.28535 eV Electronic Energy : -6273.63918586920045 Eh -170714.40120 eV One Electron Energy: -10947.80609741654735 Eh -297904.94911 eV Two Electron Energy: 4674.16691154734690 Eh 127190.54791 eV Virial components: Potential Energy : -4710.95297591289636 Eh -128191.54761 eV Kinetic Energy : 2350.94375075772314 Eh 63972.43175 eV Virial Ratio : 2.00385610008514 DFT components: N(Alpha) : 186.000014899095 electrons N(Beta) : 186.000014899095 electrons N(Total) : 372.000029798189 electrons E(X) : -321.759478356934 Eh E(C) : -12.118134305677 Eh E(XC) : -333.877612662611 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.8435e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0738e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.0339e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3265e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.6784e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4266e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 43 sec Finished LeanSCF after 43.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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: 68.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023492711 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003215570 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.029502296442 ------------------------- -------------------- ************************************************************ * 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 : 0.000017432 0.000002639 -0.000000000 2 C : 0.000018272 0.000009832 0.000000000 3 C : 0.000012553 0.000014713 0.000000000 4 C : 0.000007369 0.000015324 0.000000000 5 C : 0.000002558 0.000020736 0.000000000 6 C : -0.000002538 0.000020756 0.000000000 7 C : -0.000007363 0.000015283 -0.000000000 8 C : -0.000012407 0.000014596 -0.000000000 9 C : -0.000018668 0.000010091 -0.000000000 10 C : -0.000018412 0.000002425 -0.000000000 11 C : -0.000015916 -0.000002539 0.000000000 12 C : -0.000016752 -0.000008386 0.000000000 13 C : -0.000014381 -0.000015254 0.000000000 14 C : -0.000008347 -0.000019061 0.000000000 15 C : -0.000001281 -0.000017750 0.000000000 16 C : 0.000001394 -0.000018427 0.000000000 17 C : 0.000008527 -0.000018690 -0.000000000 18 C : 0.000013182 -0.000014322 -0.000000000 19 C : 0.000016762 -0.000009051 -0.000000000 20 C : 0.000017721 -0.000002911 -0.000000000 21 C : 0.000019118 0.000004514 -0.000000000 22 C : 0.000017314 -0.000000481 -0.000000000 23 C : 0.000020274 -0.000006865 -0.000000000 24 C : 0.000015801 -0.000013576 -0.000000000 25 C : 0.000010979 -0.000017297 -0.000000000 26 C : 0.000004692 -0.000017323 0.000000000 27 C : 0.000000976 -0.000015208 0.000000000 28 C : -0.000006432 -0.000018333 0.000000000 29 C : -0.000013183 -0.000017670 0.000000000 30 C : -0.000018607 -0.000011553 0.000000000 31 C : -0.000017097 -0.000003954 0.000000000 32 C : -0.000017231 -0.000000178 -0.000000000 33 C : -0.000022111 0.000007168 -0.000000000 34 C : -0.000016279 0.000014961 -0.000000000 35 C : -0.000009187 0.000014543 -0.000000000 36 C : -0.000005719 0.000017041 0.000000000 37 C : -0.000000465 0.000019903 0.000000000 38 C : 0.000006784 0.000016025 0.000000000 39 C : 0.000010879 0.000015457 0.000000000 40 C : 0.000019088 0.000013111 0.000000000 41 C : 0.000016419 0.000014920 0.000000000 42 C : 0.000021311 0.000006978 0.000000000 43 C : 0.000017013 0.000000261 -0.000000000 44 C : 0.000018763 -0.000004728 -0.000000000 45 C : 0.000017713 -0.000011701 -0.000000000 46 C : 0.000012446 -0.000016610 -0.000000000 47 C : 0.000006765 -0.000018464 -0.000000000 48 C : -0.000001007 -0.000015625 0.000000000 49 C : -0.000004438 -0.000016748 0.000000000 50 C : -0.000011189 -0.000018147 0.000000000 51 C : -0.000017193 -0.000014114 0.000000000 52 C : -0.000019311 -0.000005868 0.000000000 53 C : -0.000015857 -0.000000665 -0.000000000 54 C : -0.000020219 0.000004571 -0.000000000 55 C : -0.000019128 0.000013300 -0.000000000 56 C : -0.000010755 0.000015290 -0.000000000 57 C : -0.000006801 0.000016035 -0.000000000 58 C : 0.000000503 0.000019908 0.000000000 59 C : 0.000005707 0.000017014 0.000000000 60 C : 0.000009249 0.000014671 0.000000000 61 C : -0.000013761 -0.000000487 -0.000000000 62 C : 0.000014470 -0.000000079 -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 ... 0.0001523861 RMS gradient ... 0.0000111735 MAX gradient ... 0.0000221106 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.023612455 0.149905771 0.000000000 2 C : -0.028950553 0.045439389 0.000000000 3 C : -0.112251900 0.095991020 -0.000000000 4 C : -0.085290654 0.045083782 0.000000000 5 C : -0.120750718 0.029089615 -0.000000000 6 C : 0.120830072 0.028821527 0.000000000 7 C : 0.086274383 0.045489995 -0.000000000 8 C : 0.111892730 0.094967354 0.000000000 9 C : 0.029110429 0.045595493 -0.000000000 10 C : 0.020960426 0.151908867 -0.000000000 11 C : 0.022943644 -0.143068324 0.000000000 12 C : 0.028131657 -0.047012742 0.000000000 13 C : 0.107746868 -0.099325217 -0.000000000 14 C : 0.082463037 -0.043534783 -0.000000000 15 C : 0.117510882 -0.023278112 0.000000000 16 C : -0.117717258 -0.024143983 0.000000000 17 C : -0.081888587 -0.044491688 0.000000000 18 C : -0.108757766 -0.099343148 0.000000000 19 C : -0.028907681 -0.045430213 0.000000000 20 C : -0.023257992 -0.146156891 -0.000000000 21 C : -0.014329416 0.029764714 -0.000000000 22 C : 0.016265577 0.117847905 -0.000000000 23 C : 0.060085516 0.131092055 -0.000000000 24 C : 0.170231802 0.199078785 -0.000000000 25 C : 0.162497129 0.098228861 -0.000000000 26 C : 0.250077218 0.065397104 0.000000000 27 C : 0.075981754 0.003002304 -0.000000000 28 C : 0.161113750 -0.043107883 -0.000000000 29 C : 0.042383506 -0.024994886 0.000000000 30 C : 0.105275182 -0.155070485 0.000000000 31 C : 0.013065316 -0.029921607 -0.000000000 32 C : -0.013915034 -0.114712529 -0.000000000 33 C : -0.059317013 -0.132520421 -0.000000000 34 C : -0.178294604 -0.196509193 -0.000000000 35 C : -0.163462181 -0.096202235 -0.000000000 36 C : -0.250726272 -0.077707679 -0.000000000 37 C : -0.074461251 -0.003527333 0.000000000 38 C : -0.161758497 0.052877705 -0.000000000 39 C : -0.041778066 0.024399172 0.000000000 40 C : -0.108283027 0.146001808 0.000000000 41 C : 0.177913916 -0.198381298 -0.000000000 42 C : 0.059046522 -0.132459495 -0.000000000 43 C : 0.015813625 -0.117536983 -0.000000000 44 C : -0.014086757 -0.029238143 0.000000000 45 C : -0.104700534 -0.146584240 -0.000000000 46 C : -0.041931370 -0.025276110 0.000000000 47 C : -0.160929559 -0.045268178 -0.000000000 48 C : -0.075298848 0.002891677 -0.000000000 49 C : -0.250406305 0.062434104 0.000000000 50 C : -0.163624182 0.096634690 -0.000000000 51 C : -0.168667849 0.203536157 -0.000000000 52 C : -0.057906654 0.130951833 -0.000000000 53 C : -0.017537956 0.115259706 -0.000000000 54 C : 0.014401477 0.030295989 0.000000000 55 C : 0.108506579 0.144828237 0.000000000 56 C : 0.041832885 0.024510049 -0.000000000 57 C : 0.161925541 0.052607572 0.000000000 58 C : 0.074446448 -0.003705667 -0.000000000 59 C : 0.250531536 -0.078204931 0.000000000 60 C : 0.163587824 -0.096786698 -0.000000000 61 C : 0.003354038 -0.000245867 -0.000000000 62 C : -0.003400329 -0.000186281 -0.000000000 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000009 -0.0000000007 -0.0000563914 Norm of the Cartesian gradient ... 1.1836442157 RMS gradient ... 0.0867890047 MAX gradient ... 0.2507262721 ------- TIMINGS ------- Total SCF gradient time .... 1.300 sec Densities .... 0.043 sec ( 3.3%) One electron gradient .... 0.086 sec ( 6.6%) RI-J Coulomb gradient .... 0.404 sec ( 31.1%) XC gradient .... 0.658 sec ( 50.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.3 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.029502296 Eh Current gradient norm .... 1.183644216 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 .... 0.848139564 Lowest eigenvalues of augmented Hessian: -0.416150402 0.009999984 0.009999986 0.009999996 0.009999997 Length of the computed step .... 0.624629342 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.009000 iter: 5 x= -0.297976 g= 3.439139 f(x)= 0.710141 iter: 10 x= -0.811237 g= 0.280878 f(x)= 0.000008 The output lambda is .... -0.811237 (12 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0309792776 Transforming coordinates: Iter 0: RMS(Cart)= 0.0429090409 RMS(Int)= 0.0309694660 done Storing new coordinates .... done The predicted energy change is .... -0.234827252 Previously predicted energy change .... -0.241620555 Actually observed energy change .... -0.246107710 Ratio of predicted to observed change .... 1.018571081 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.2461077098 0.0000050000 NO RMS gradient 0.0479617784 0.0001000000 NO MAX gradient 0.1585567566 0.0003000000 NO RMS step 0.0309792776 0.0020000000 NO MAX step 0.0937387101 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0496 Max(Angles) 0.85 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 3,C 0) 11.0187 -0.001766 0.0009 11.0196 2. B(C 6,C 0) 19.8915 -0.006193 0.0014 19.8929 3. B(C 6,C 3) 11.0844 -0.007494 0.0016 11.0859 4. B(C 9,C 3) 19.8913 -0.005815 0.0015 19.8928 5. B(C 9,C 6) 11.0190 -0.002643 0.0017 11.0207 6. B(C 9,C 0) 24.7424 -0.000439 -0.0008 24.7416 7. B(C 20,C 0) 1.2359 -0.032548 0.0131 1.2490 8. B(C 21,C 19) 1.3953 0.111079 -0.0460 1.3493 9. B(C 22,C 18) 1.3131 0.075739 -0.0246 1.2885 10. B(C 23,C 3) 20.0201 -0.000125 -0.0007 20.0195 11. B(C 23,C 6) 24.8358 -0.003335 -0.0002 24.8355 12. B(C 23,C 17) 1.4289 0.110018 -0.0480 1.3809 13. B(C 23,C 9) 24.6667 0.002552 -0.0028 24.6639 14. B(C 23,C 0) 11.2387 0.003456 -0.0020 11.2367 15. B(C 24,C 16) 1.3218 0.104262 -0.0348 1.2871 16. B(C 25,C 15) 1.4293 0.102246 -0.0440 1.3853 17. B(C 26,C 23) 11.1823 -0.002440 -0.0000 11.1823 18. B(C 26,C 0) 19.9619 -0.000266 -0.0012 19.9607 19. B(C 26,C 3) 24.5981 -0.004122 0.0002 24.5983 20. B(C 26,C 6) 24.3255 -0.003497 -0.0001 24.3254 21. B(C 26,C 14) 1.2269 -0.018930 0.0102 1.2370 22. B(C 26,C 9) 19.2005 0.003956 -0.0035 19.1970 23. B(C 27,C 13) 1.3143 0.010401 -0.0015 1.3128 24. B(C 28,C 12) 1.2229 -0.037424 0.0151 1.2380 25. B(C 29,C 23) 20.1842 -0.003079 -0.0004 20.1838 26. B(C 29,C 3) 24.5971 -0.000503 -0.0017 24.5954 27. B(C 29,C 11) 1.3259 0.012128 -0.0048 1.3212 28. B(C 29,C 26) 11.0683 -0.004433 0.0010 11.0693 29. B(C 29,C 0) 24.9171 0.000649 -0.0019 24.9152 30. B(C 29,C 9) 10.2517 0.011497 -0.0064 10.2454 31. B(C 29,C 6) 19.3385 0.004660 -0.0031 19.3354 32. B(C 30,C 10) 1.2418 -0.045103 0.0161 1.2579 33. B(C 31,C 9) 1.4000 0.099737 -0.0420 1.3580 34. B(C 32,C 8) 1.3110 0.079436 -0.0256 1.2854 35. B(C 33,C 7) 1.4293 0.109717 -0.0490 1.3803 36. B(C 34,C 6) 1.3226 0.103502 -0.0361 1.2865 37. B(C 35,C 5) 1.4250 0.110381 -0.0460 1.3790 38. B(C 36,C 4) 1.2233 -0.013549 0.0101 1.2333 39. B(C 37,C 3) 1.3107 0.017301 -0.0032 1.3075 40. B(C 38,C 2) 1.2224 -0.035828 0.0140 1.2363 41. B(C 39,C 1) 1.3188 0.027343 -0.0089 1.3100 42. B(C 40,C 39) 1.1668 -0.154936 0.0412 1.2080 43. B(C 40,C 2) 1.4281 0.112171 -0.0496 1.3785 44. B(C 41,C 20) 1.2432 -0.064863 0.0221 1.2653 45. B(C 41,C 1) 1.3101 0.081093 -0.0257 1.2844 46. B(C 42,C 0) 1.3954 0.110797 -0.0460 1.3494 47. B(C 43,C 22) 1.2454 -0.069032 0.0230 1.2685 48. B(C 43,C 19) 1.2382 -0.037033 0.0143 1.2525 49. B(C 44,C 23) 1.1687 -0.158557 0.0417 1.2103 50. B(C 44,C 18) 1.3217 0.021993 -0.0077 1.3140 51. B(C 45,C 24) 1.2407 -0.085958 0.0286 1.2693 52. B(C 45,C 17) 1.2228 -0.037260 0.0149 1.2378 53. B(C 46,C 25) 1.1640 -0.156191 0.0413 1.2053 54. B(C 46,C 16) 1.3140 0.011082 -0.0018 1.3122 55. B(C 47,C 26) 1.2465 -0.093720 0.0300 1.2765 56. B(C 47,C 15) 1.2266 -0.018383 0.0101 1.2367 57. B(C 48,C 27) 1.1642 -0.156562 0.0414 1.2056 58. B(C 48,C 14) 1.4297 0.101409 -0.0437 1.3860 59. B(C 49,C 28) 1.2409 -0.086491 0.0289 1.2698 60. B(C 49,C 13) 1.3220 0.103780 -0.0345 1.2875 61. B(C 50,C 29) 1.1673 -0.156114 0.0417 1.2091 62. B(C 50,C 12) 1.4291 0.109219 -0.0473 1.3818 63. B(C 51,C 30) 1.2491 -0.077386 0.0251 1.2741 64. B(C 51,C 11) 1.3173 0.066663 -0.0222 1.2950 65. B(C 52,C 10) 1.4001 0.099889 -0.0422 1.3579 66. B(C 53,C 32) 1.2439 -0.066473 0.0224 1.2664 67. B(C 53,C 9) 1.2365 -0.033532 0.0131 1.2496 68. B(C 54,C 33) 1.1674 -0.156191 0.0413 1.2087 69. B(C 54,C 8) 1.3197 0.025397 -0.0085 1.3113 70. B(C 55,C 34) 1.2411 -0.086054 0.0276 1.2687 71. B(C 55,C 7) 1.2231 -0.037340 0.0141 1.2373 72. B(C 56,C 35) 1.1617 -0.152422 0.0410 1.2027 73. B(C 56,C 6) 1.3107 0.017369 -0.0032 1.3074 74. B(C 57,C 36) 1.2432 -0.087798 0.0294 1.2725 75. B(C 57,C 5) 1.2233 -0.013551 0.0101 1.2333 76. B(C 58,C 37) 1.1617 -0.152412 0.0410 1.2027 77. B(C 58,C 4) 1.4250 0.110355 -0.0460 1.3790 78. B(C 59,C 38) 1.2403 -0.084449 0.0274 1.2677 79. B(C 59,C 3) 1.3216 0.105471 -0.0364 1.2852 80. B(C 60,C 52) 1.2685 -0.016326 0.0078 1.2762 81. B(C 60,C 31) 1.2684 -0.016027 0.0076 1.2760 82. B(C 61,C 42) 1.2646 -0.007592 0.0055 1.2701 83. B(C 61,C 21) 1.2647 -0.007778 0.0056 1.2703 84. A(C 20,C 0,C 42) 174.99 -0.006412 -0.36 174.63 85. L(C 39,C 1,C 41,C 20, 1) 176.88 0.011328 -0.29 176.60 86. L(C 39,C 1,C 41,C 20, 2) 180.00 -0.000000 -0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000000 0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 175.58 0.004340 -0.02 175.57 89. A(C 37,C 3,C 59) 174.04 -0.025197 0.35 174.39 90. A(C 36,C 4,C 58) 169.20 0.012211 -0.09 169.11 91. A(C 35,C 5,C 57) 169.19 0.012463 -0.10 169.09 92. A(C 34,C 6,C 56) 174.02 -0.024461 0.30 174.32 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000000 -0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 175.66 0.002481 0.06 175.72 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000000 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 176.76 0.013719 -0.34 176.42 97. A(C 31,C 9,C 53) 174.38 0.006634 -0.80 173.58 98. A(C 30,C 10,C 52) 175.21 -0.015981 0.85 176.06 99. L(C 29,C 11,C 51,C 30, 1) 177.62 -0.000782 -0.34 177.28 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000000 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 175.08 0.014843 -0.47 174.61 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000000 -0.00 180.00 103. A(C 27,C 13,C 49) 172.05 0.008681 0.19 172.24 104. A(C 26,C 14,C 48) 170.51 -0.010320 0.12 170.63 105. A(C 25,C 15,C 47) 170.13 -0.004520 0.23 170.36 106. A(C 24,C 16,C 46) 172.13 0.007602 0.18 172.31 107. L(C 23,C 17,C 45,C 44, 1) 175.63 0.005263 -0.46 175.18 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000000 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 177.48 0.000371 -0.10 177.38 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000000 -0.00 180.00 111. A(C 21,C 19,C 43) 174.56 -0.002544 0.43 174.99 112. L(C 0,C 20,C 41,C 1, 1) 175.92 0.000976 -0.30 175.62 113. L(C 0,C 20,C 41,C 1, 2) 180.00 -0.000000 0.00 180.00 114. A(C 19,C 21,C 61) 172.24 -0.002393 0.33 172.57 115. A(C 18,C 22,C 43) 169.69 -0.006930 0.58 170.26 116. A(C 17,C 23,C 44) 172.59 -0.004627 -0.52 172.07 117. A(C 16,C 24,C 45) 173.94 0.006559 0.08 174.02 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000000 0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 176.64 0.005210 -0.00 176.64 120. L(C 14,C 26,C 47,C 48, 2) 180.00 0.000000 -0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 178.27 -0.014343 -0.32 177.94 122. L(C 13,C 27,C 48,C 49, 2) 180.00 0.000000 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.98 0.004535 0.09 175.06 124. A(C 12,C 28,C 49) 173.16 0.010771 -0.05 173.11 125. A(C 11,C 29,C 50) 172.34 0.002853 -0.77 171.57 126. L(C 10,C 30,C 51,C 11, 2) 180.00 -0.000000 0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 176.54 -0.014763 0.70 177.24 128. A(C 9,C 31,C 60) 172.36 -0.002786 -0.05 172.31 129. A(C 8,C 32,C 53) 169.07 0.006810 -0.10 168.97 130. A(C 7,C 33,C 54) 171.87 0.004049 0.20 172.07 131. A(C 6,C 34,C 55) 175.18 -0.015062 0.31 175.49 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000000 -0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 176.66 0.006184 -0.28 176.37 134. L(C 4,C 36,C 57,C 58, 2) 180.00 0.000000 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 176.31 0.018650 -0.41 175.89 136. L(C 3,C 37,C 58,C 59, 2) 180.00 0.000000 -0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 175.74 -0.008006 0.05 175.79 138. A(C 2,C 38,C 59) 174.12 -0.006528 0.25 174.37 139. A(C 1,C 39,C 40) 171.90 0.005294 0.13 172.03 140. A(C 2,C 40,C 39) 171.82 0.005425 0.13 171.95 141. A(C 1,C 41,C 20) 169.32 0.001614 0.05 169.37 142. A(C 0,C 42,C 61) 172.44 -0.004173 -0.05 172.39 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000000 -0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 175.93 -0.002220 0.37 176.29 145. A(C 18,C 44,C 23) 172.63 -0.006155 -0.08 172.55 146. A(C 17,C 45,C 24) 173.56 0.004238 -0.06 173.50 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000000 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.89 0.005957 0.10 174.99 149. L(C 15,C 47,C 26,C 25, 1) 177.79 -0.007107 -0.17 177.62 150. L(C 15,C 47,C 26,C 25, 2) 180.00 -0.000000 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000000 0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 176.85 0.001654 -0.04 176.82 153. A(C 13,C 49,C 28) 173.70 0.010480 0.10 173.79 154. A(C 12,C 50,C 29) 171.87 0.008145 -0.56 171.31 155. A(C 11,C 51,C 30) 170.20 -0.016702 0.74 170.94 156. A(C 10,C 52,C 60) 172.76 -0.013558 0.74 173.49 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000000 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 175.51 0.009692 -0.57 174.94 159. A(C 8,C 54,C 33) 171.88 0.005224 0.16 172.04 160. A(C 7,C 55,C 34) 174.20 -0.008195 0.30 174.50 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000000 -0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 175.72 -0.007451 0.02 175.74 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000000 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 176.31 0.018735 -0.42 175.89 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000000 0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 176.67 0.005751 -0.26 176.41 167. A(C 3,C 59,C 38) 175.14 -0.014221 0.29 175.43 168. L(C 31,C 60,C 52,C 9, 2) 180.00 0.000000 0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 180.22 -0.004084 0.08 180.30 170. L(C 21,C 61,C 42,C 19, 2) 180.00 -0.000000 0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 180.00 0.000781 -0.11 179.89 172. D(C 35,C 5,C 4,C 58) 0.00 -0.000000 -0.00 0.00 173. D(C 25,C 15,C 14,C 48) 0.00 -0.000000 -0.00 0.00 174. D(C 61,C 21,C 19,C 43) -0.00 0.000000 -0.00 -0.00 175. D(C 18,C 22,C 19,C 21) -0.00 0.000000 -0.00 -0.00 176. D(C 45,C 24,C 16,C 46) 0.00 -0.000000 -0.00 -0.00 177. D(C 15,C 25,C 16,C 24) 0.00 0.000000 -0.00 -0.00 178. D(C 13,C 27,C 14,C 26) 0.00 -0.000000 0.00 0.00 179. D(C 60,C 31,C 9,C 53) -0.00 0.000000 -0.00 -0.00 180. D(C 8,C 32,C 9,C 31) -0.00 0.000000 -0.00 -0.00 181. D(C 55,C 34,C 6,C 56) 0.00 -0.000000 -0.00 0.00 182. D(C 5,C 35,C 6,C 34) 0.00 -0.000000 -0.00 0.00 183. D(C 3,C 37,C 4,C 36) 0.00 -0.000000 0.00 0.00 184. D(C 2,C 40,C 39,C 1) -0.00 0.000000 0.00 -0.00 185. D(C 39,C 40,C 38,C 59) -0.00 0.000000 0.00 -0.00 186. D(C 1,C 41,C 0,C 42) -0.00 0.000000 0.00 -0.00 187. D(C 20,C 41,C 39,C 40) -0.00 0.000000 0.00 0.00 188. D(C 0,C 42,C 21,C 19) -0.00 0.000000 0.00 -0.00 189. D(C 61,C 42,C 0,C 20) -0.00 0.000000 0.00 -0.00 190. D(C 18,C 44,C 23,C 17) 0.00 0.000000 -0.00 0.00 191. D(C 23,C 44,C 22,C 43) 0.00 0.000000 -0.00 -0.00 192. D(C 17,C 45,C 24,C 16) 0.00 -0.000000 -0.00 -0.00 193. D(C 24,C 45,C 23,C 44) 0.00 -0.000000 -0.00 -0.00 194. D(C 16,C 46,C 15,C 47) 0.00 0.000000 -0.00 -0.00 195. D(C 14,C 48,C 13,C 49) 0.00 -0.000000 0.00 0.00 196. D(C 13,C 49,C 28,C 12) 0.00 -0.000000 0.00 0.00 197. D(C 28,C 49,C 13,C 27) -0.00 -0.000000 0.00 0.00 198. D(C 12,C 50,C 29,C 11) -0.00 -0.000000 0.00 0.00 199. D(C 29,C 50,C 28,C 49) 0.00 -0.000000 0.00 0.00 200. D(C 30,C 51,C 29,C 50) -0.00 -0.000000 0.00 0.00 201. D(C 11,C 51,C 10,C 52) -0.00 0.000000 -0.00 -0.00 202. D(C 60,C 52,C 10,C 30) -0.00 0.000000 -0.00 -0.00 203. D(C 10,C 52,C 31,C 9) -0.00 0.000000 -0.00 -0.00 204. D(C 8,C 54,C 33,C 7) 0.00 -0.000000 0.00 0.00 205. D(C 33,C 54,C 32,C 53) -0.00 0.000000 -0.00 -0.00 206. D(C 7,C 55,C 34,C 6) 0.00 -0.000000 -0.00 0.00 207. D(C 34,C 55,C 33,C 54) 0.00 -0.000000 0.00 0.00 208. D(C 6,C 56,C 5,C 57) 0.00 -0.000000 -0.00 0.00 209. D(C 4,C 58,C 3,C 59) -0.00 -0.000000 0.00 0.00 210. D(C 3,C 59,C 38,C 2) -0.00 0.000000 0.00 0.00 211. D(C 38,C 59,C 3,C 37) -0.00 -0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.144 %) Internal coordinates : 0.000 s ( 0.368 %) B/P matrices and projection : 0.007 s (39.940 %) Hessian update/contruction : 0.001 s ( 4.442 %) Making the step : 0.008 s (41.311 %) Converting the step to Cartesian: 0.001 s ( 3.327 %) Storing new data : 0.000 s ( 0.208 %) Checking convergence : 0.000 s ( 0.517 %) Final printing : 0.002 s ( 9.726 %) Total time : 0.019 s Time for energy+gradient : 104.547 s Time for complete geometry iter : 116.179 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.357294 2.633619 0.000000 C 11.132904 6.205244 0.000000 C 8.699431 9.214763 0.000000 C 5.543545 11.294116 0.000000 C 1.868741 12.548425 0.000000 C -1.864074 12.556288 -0.000000 C -5.542385 11.312996 -0.000000 C -8.706442 9.239175 -0.000000 C -11.168738 6.247514 -0.000000 C -12.384278 2.673316 -0.000000 C -12.197390 -2.573107 0.000000 C -11.054011 -6.211087 0.000000 C -8.788129 -9.363244 0.000000 C -5.641642 -11.455663 0.000000 C -1.878507 -12.470306 -0.000000 C 1.869737 -12.461522 -0.000000 C 5.616237 -11.394954 -0.000000 C 8.741685 -9.270872 -0.000000 C 11.073129 -6.168180 -0.000000 C 12.301588 -2.581827 0.000000 C 12.089363 3.853536 0.000000 C 12.492603 -1.246075 0.000000 C 11.649392 -5.015688 -0.000000 C 9.710459 -8.286887 -0.000000 C 6.751340 -10.788416 -0.000000 C 3.224544 -12.172717 -0.000000 C -0.642234 -12.513771 -0.000000 C -4.404129 -11.893845 0.000000 C -7.845135 -10.165364 0.000000 C -10.453402 -7.388231 0.000000 C -11.923579 -3.801267 0.000000 C -12.506943 1.320499 0.000000 C -11.767766 5.110107 -0.000000 C -9.720098 8.302219 -0.000000 C -6.673395 10.699670 -0.000000 C -3.196651 12.201640 -0.000000 C 0.638782 12.639414 -0.000000 C 4.339210 11.803134 0.000000 C 7.734886 9.988215 0.000000 C 10.461825 7.330267 0.000000 C 9.705020 8.271792 0.000000 C 11.724149 5.065031 0.000000 C 12.521859 1.294269 0.000000 C 12.016847 -3.801539 -0.000000 C 10.432542 -7.315491 -0.000000 C 7.802207 -10.076668 -0.000000 C 4.386466 -11.852640 -0.000000 C 0.634225 -12.513216 -0.000000 C -3.237238 -12.196886 -0.000000 C -6.786094 -10.865871 0.000000 C -9.751540 -8.372691 0.000000 C -11.587484 -5.030647 0.000000 C -12.402084 -1.230344 0.000000 C -12.132231 3.897264 -0.000000 C -10.486174 7.367189 -0.000000 C -7.737739 10.009016 -0.000000 C -4.337023 11.819428 -0.000000 C -0.633744 12.642153 -0.000000 C 3.200007 12.188790 0.000000 C 6.672809 10.680431 0.000000 C -12.450992 0.045339 0.000000 C 12.508448 0.024158 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.351901 4.976819 0.000000 1 C 6.0000 0 12.011 21.038139 11.726211 0.000000 2 C 6.0000 0 12.011 16.439542 17.413379 0.000000 3 C 6.0000 0 12.011 10.475781 21.342785 0.000000 4 C 6.0000 0 12.011 3.531409 23.713087 0.000000 5 C 6.0000 0 12.011 -3.522589 23.727946 -0.000000 6 C 6.0000 0 12.011 -10.473590 21.378464 -0.000000 7 C 6.0000 0 12.011 -16.452792 17.459510 -0.000000 8 C 6.0000 0 12.011 -21.105857 11.806091 -0.000000 9 C 6.0000 0 12.011 -23.402894 5.051835 -0.000000 10 C 6.0000 0 12.011 -23.049726 -4.862468 0.000000 11 C 6.0000 0 12.011 -20.889053 -11.737253 0.000000 12 C 6.0000 0 12.011 -16.607158 -17.693967 0.000000 13 C 6.0000 0 12.011 -10.661159 -21.648065 0.000000 14 C 6.0000 0 12.011 -3.549864 -23.565463 -0.000000 15 C 6.0000 0 12.011 3.533291 -23.548863 -0.000000 16 C 6.0000 0 12.011 10.613150 -21.533342 -0.000000 17 C 6.0000 0 12.011 16.519391 -17.519409 -0.000000 18 C 6.0000 0 12.011 20.925181 -11.656171 -0.000000 19 C 6.0000 0 12.011 23.246633 -4.878946 0.000000 20 C 6.0000 0 12.011 22.845584 7.282127 0.000000 21 C 6.0000 0 12.011 23.607599 -2.354740 0.000000 22 C 6.0000 0 12.011 22.014161 -9.478277 -0.000000 23 C 6.0000 0 12.011 18.350108 -15.659947 -0.000000 24 C 6.0000 0 12.011 12.758183 -20.387151 -0.000000 25 C 6.0000 0 12.011 6.093506 -23.003101 -0.000000 26 C 6.0000 0 12.011 -1.213647 -23.647600 -0.000000 27 C 6.0000 0 12.011 -8.322598 -22.476111 0.000000 28 C 6.0000 0 12.011 -14.825156 -19.209754 0.000000 29 C 6.0000 0 12.011 -19.754067 -13.961734 0.000000 30 C 6.0000 0 12.011 -22.532299 -7.183354 0.000000 31 C 6.0000 0 12.011 -23.634697 2.495382 0.000000 32 C 6.0000 0 12.011 -22.237855 9.656702 -0.000000 33 C 6.0000 0 12.011 -18.368324 15.688920 -0.000000 34 C 6.0000 0 12.011 -12.610889 20.219445 -0.000000 35 C 6.0000 0 12.011 -6.040795 23.057758 -0.000000 36 C 6.0000 0 12.011 1.207123 23.885031 -0.000000 37 C 6.0000 0 12.011 8.199919 22.304690 0.000000 38 C 6.0000 0 12.011 14.616815 18.874991 0.000000 39 C 6.0000 0 12.011 19.769983 13.852197 0.000000 40 C 6.0000 0 12.011 18.339829 15.631421 0.000000 41 C 6.0000 0 12.011 22.155430 9.571522 0.000000 42 C 6.0000 0 12.011 23.662885 2.445814 0.000000 43 C 6.0000 0 12.011 22.708550 -7.183868 -0.000000 44 C 6.0000 0 12.011 19.714648 -13.824275 -0.000000 45 C 6.0000 0 12.011 14.744035 -19.042144 -0.000000 46 C 6.0000 0 12.011 8.289220 -22.398244 -0.000000 47 C 6.0000 0 12.011 1.198512 -23.646551 -0.000000 48 C 6.0000 0 12.011 -6.117494 -23.048774 -0.000000 49 C 6.0000 0 12.011 -12.823860 -20.533520 0.000000 50 C 6.0000 0 12.011 -18.427740 -15.822093 0.000000 51 C 6.0000 0 12.011 -21.897172 -9.506545 0.000000 52 C 6.0000 0 12.011 -23.436542 -2.325014 0.000000 53 C 6.0000 0 12.011 -22.926594 7.364762 -0.000000 54 C 6.0000 0 12.011 -19.815998 13.921969 -0.000000 55 C 6.0000 0 12.011 -14.622208 18.914300 -0.000000 56 C 6.0000 0 12.011 -8.195785 22.335483 -0.000000 57 C 6.0000 0 12.011 -1.197603 23.890208 -0.000000 58 C 6.0000 0 12.011 6.047136 23.033474 0.000000 59 C 6.0000 0 12.011 12.609781 20.183089 0.000000 60 C 6.0000 0 12.011 -23.528965 0.085678 0.000000 61 C 6.0000 0 12.011 23.637541 0.045652 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.775662941273 0.00000000 0.00000000 C 2 1 0 3.870271428370 159.96353509 0.00000000 C 3 2 1 3.779328278224 162.33882864 0.00000000 C 4 3 2 3.882971956040 165.46604573 0.00000000 C 5 4 3 3.732823190475 161.27453563 0.00000000 C 6 5 4 3.882750334482 161.20373038 0.00000000 C 7 6 5 3.783119417427 165.43350538 0.00000000 C 8 7 6 3.874652981784 162.69827249 0.00000000 C 9 8 7 3.775238656393 159.32632215 0.00000000 C 10 9 8 5.249750822065 159.17734479 0.00000000 C 11 10 9 3.813425154446 164.59274497 0.00000000 C 12 11 10 3.882050506133 161.73748296 0.00000000 C 13 12 11 3.778702769798 159.33386618 0.00000000 C 14 13 12 3.897523337615 161.46569934 0.00000000 C 15 14 13 3.748254205110 164.77606055 0.00000000 C 16 15 14 3.895359988212 164.24348690 0.00000000 C 17 16 15 3.778908857590 161.69042239 0.00000000 C 18 17 16 3.881021081119 161.12252685 0.00000000 C 19 18 17 3.790915683438 161.98607865 0.00000000 C 1 2 3 1.248992648251 6.53500514 180.00000085 C 20 19 18 1.349341052706 169.22998643 0.00000000 C 19 18 17 1.288533065106 169.64356861 0.00000000 C 18 17 16 1.380850517770 168.75407804 0.00000000 C 17 16 15 1.286991221182 167.77313474 0.00000000 C 16 15 14 1.385247691659 168.10063890 0.00000000 C 15 14 13 1.237036636810 166.92392532 0.00000000 C 14 13 12 1.312799420179 165.87425321 0.00000000 C 13 12 11 1.237996184746 166.09468264 0.00000000 C 12 11 10 1.321514372616 170.41558557 0.00000000 C 11 10 9 1.258312238535 169.47194791 0.00000000 C 10 9 8 1.358366743745 166.39852361 0.00000000 C 9 8 7 1.285507636752 168.31781712 0.00000000 C 8 7 6 1.380356710826 170.49385165 0.00000000 C 7 6 5 1.286605208138 170.20541820 0.00000000 C 6 5 4 1.378962727190 164.97622302 0.00000000 C 5 4 3 1.233320590046 165.38473241 0.00000000 C 4 3 2 1.307486463493 169.53149440 0.00000000 C 3 2 1 1.236355479875 167.68422824 0.00000000 C 2 1 21 1.309971466771 168.10608399 180.00000000 C 40 2 21 1.207982737633 172.02356590 0.00000000 C 21 1 2 1.265346959362 175.61144881 0.00000000 C 1 2 3 1.349422230328 168.08254301 0.00000000 C 20 19 18 1.252507450702 5.76790466 180.00000000 C 24 18 25 1.210377797305 172.07139217 0.00000000 C 18 17 16 1.237710575056 6.41953327 180.00000000 C 26 16 27 1.205201914066 176.63226749 0.00000000 C 16 15 14 1.236592420437 2.26159921 180.00000000 C 28 14 29 1.205598599925 175.05984310 0.00000000 C 29 13 30 1.269754587814 173.09804434 0.00000000 C 30 12 31 1.209037276596 171.54515132 0.00000000 C 31 11 12 1.274493639398 177.27794501 0.00000000 C 11 10 9 1.358275039062 6.62745920 180.00000000 C 10 9 8 1.249630352741 7.14629044 180.00000000 C 34 8 35 1.208782133964 172.07618639 0.00000000 C 8 7 35 1.237352860944 5.23256697 0.00000000 C 36 6 5 1.202718852056 176.37379100 0.00000000 C 6 5 4 1.233321817143 4.11292247 180.00000000 C 38 4 39 1.202711629749 175.79095776 0.00000000 C 39 3 41 1.267741840919 174.36906051 0.00000000 C 32 10 54 1.276387472659 172.30656636 0.00000000 C 43 1 21 1.270181948123 172.39024051 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.134968933002 0.00000000 0.00000000 C 2 1 0 7.313753063560 159.96353509 0.00000000 C 3 2 1 7.141895416027 162.33882864 0.00000000 C 4 3 2 7.337753582613 165.46604573 0.00000000 C 5 4 3 7.054013536348 161.27453563 0.00000000 C 6 5 4 7.337334778561 161.20373038 0.00000000 C 7 6 5 7.149059630856 165.43350538 0.00000000 C 8 7 6 7.322032999554 162.69827249 0.00000000 C 9 8 7 7.134167150777 159.32632215 0.00000000 C 10 9 8 9.920591325032 159.17734479 0.00000000 C 11 10 9 7.206329174110 164.59274497 0.00000000 C 12 11 10 7.336012294641 161.73748296 0.00000000 C 13 12 11 7.140713376408 159.33386618 0.00000000 C 14 13 12 7.365251708660 161.46569934 0.00000000 C 15 14 13 7.083173927977 164.77606055 0.00000000 C 16 15 14 7.361163570755 164.24348690 0.00000000 C 17 16 15 7.141102825895 161.69042239 0.00000000 C 18 17 16 7.334066963290 161.12252685 0.00000000 C 19 18 17 7.163792438485 161.98607865 0.00000000 C 1 2 3 2.360254048475 6.53500514 180.00000085 C 20 19 18 2.549885050871 169.22998643 0.00000000 C 19 18 17 2.434974607553 169.64356861 0.00000000 C 18 17 16 2.609429310469 168.75407804 0.00000000 C 17 16 15 2.432060944794 167.77313474 0.00000000 C 16 15 14 2.617738764882 168.10063890 0.00000000 C 15 14 13 2.337660461199 166.92392532 0.00000000 C 14 13 12 2.480831372909 165.87425321 0.00000000 C 13 12 11 2.339473744010 166.09468264 0.00000000 C 12 11 10 2.497300246286 170.41558557 0.00000000 C 11 10 9 2.377865521793 169.47194791 0.00000000 C 10 9 8 2.566941135104 166.39852361 0.00000000 C 9 8 7 2.429257376525 168.31781712 0.00000000 C 8 7 6 2.608496150582 170.49385165 0.00000000 C 7 6 5 2.431331485857 170.20541820 0.00000000 C 6 5 4 2.605861903274 164.97622302 0.00000000 C 5 4 3 2.330638150513 165.38473241 0.00000000 C 4 3 2 2.470791339811 169.53149440 0.00000000 C 3 2 1 2.336373261136 167.68422824 0.00000000 C 2 1 21 2.475487315449 168.10608399 180.00000000 C 40 2 21 2.282756548631 172.02356590 0.00000000 C 21 1 2 2.391159217584 175.61144881 0.00000000 C 1 2 3 2.550038454346 168.08254301 0.00000000 C 20 19 18 2.366896062522 5.76790466 180.00000000 C 24 18 25 2.287282555485 172.07139217 0.00000000 C 18 17 16 2.338934019913 6.41953327 180.00000000 C 26 16 27 2.277501553663 176.63226749 0.00000000 C 16 15 14 2.336821013908 2.26159921 180.00000000 C 28 14 29 2.278251181298 175.05984310 0.00000000 C 29 13 30 2.399488428258 173.09804434 0.00000000 C 30 12 31 2.284749338468 171.54515132 0.00000000 C 31 11 12 2.408443937887 177.27794501 0.00000000 C 11 10 9 2.566767838368 6.62745920 180.00000000 C 10 9 8 2.361459135315 7.14629044 180.00000000 C 34 8 35 2.284267188770 172.07618639 0.00000000 C 8 7 35 2.338258038208 5.23256697 0.00000000 C 36 6 5 2.272809246491 176.37379100 0.00000000 C 6 5 4 2.330640469391 4.11292247 180.00000000 C 38 4 39 2.272795598308 175.79095776 0.00000000 C 39 3 41 2.395684887850 174.36906051 0.00000000 C 32 10 54 2.412022764093 172.30656636 0.00000000 C 43 1 21 2.400296022204 172.39024051 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28070 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69238 la=0 lb=0: 7899 shell pairs la=1 lb=0: 11304 shell pairs la=1 lb=1: 3919 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2034 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.75 MB left = 7452.25 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3913.974396209349 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.320e-07 Time for diagonalization ... 0.194 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.226 sec Total time needed ... 0.445 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 ... 1.0000e-11 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 ... 375895 Total number of batches ... 5910 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.1 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 (C62.en.tmp) **** Finished Guess after 11.2 sec Maximum memory used throughout the entire GUESS-calculation: 95.6 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 -2360.1645176236943371 0.00e+00 8.89e-02 1.59e-01 5.16e-02 0.700 2.9 Warning: op=0 Small HOMO/LUMO gap ( 0.010) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.1900153097421935 -2.55e-02 6.10e-02 1.10e-01 3.65e-02 0.700 2.9 ***Turning on AO-DIIS*** 3 -2360.2077782697515431 -1.78e-02 3.74e-02 7.09e-02 2.56e-02 0.700 1.9 4 -2360.2197771714445480 -1.20e-02 8.89e-02 1.69e-01 1.79e-02 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.2485710146866040 -2.88e-02 2.57e-03 4.66e-03 1.72e-03 2.6 *** Restarting incremental Fock matrix formation *** 6 -2360.2487241305598218 -1.53e-04 3.16e-03 5.98e-03 8.72e-04 1.9 7 -2360.2487427088808545 -1.86e-05 5.54e-04 1.24e-03 6.84e-04 2.2 8 -2360.2488607917557601 -1.18e-04 1.85e-03 3.28e-03 4.26e-04 1.6 9 -2360.2488416469705044 1.91e-05 3.85e-04 7.24e-04 8.42e-04 1.6 10 -2360.2488859911500185 -4.43e-05 1.37e-03 2.44e-03 1.57e-04 2.4 11 -2360.2488804608228747 5.53e-06 2.36e-04 4.51e-04 2.61e-04 1.7 12 -2360.2488880627379331 -7.60e-06 4.70e-04 8.41e-04 2.39e-05 2.0 13 -2360.2488878173489866 2.45e-07 8.49e-05 1.79e-04 5.00e-05 1.9 14 -2360.2488882338157055 -4.16e-07 6.21e-04 1.12e-03 1.08e-05 2.1 15 -2360.2488882067482336 2.71e-08 3.56e-04 6.78e-04 1.64e-05 2.0 16 -2360.2488882589768764 -5.22e-08 7.10e-04 1.50e-03 4.35e-06 2.2 17 -2360.2488882953102802 -3.63e-08 6.29e-04 1.17e-03 5.98e-06 2.7 18 -2360.2488883281812377 -3.29e-08 1.28e-03 2.33e-03 2.00e-06 2.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.24888837322214 Eh -64225.63742 eV Components: Nuclear Repulsion : 3913.97439620934892 Eh 106504.65791 eV Electronic Energy : -6274.22328458257107 Eh -170730.29533 eV One Electron Energy: -10948.84668971551037 Eh -297933.26506 eV Two Electron Energy: 4674.62340513293930 Eh 127202.96973 eV Virial components: Potential Energy : -4710.06398990939215 Eh -128167.35707 eV Kinetic Energy : 2349.81510153617000 Eh 63941.71965 eV Virial Ratio : 2.00444025865279 DFT components: N(Alpha) : 186.000013735988 electrons N(Beta) : 186.000013735988 electrons N(Total) : 372.000027471976 electrons E(X) : -321.600723080370 Eh E(C) : -12.119082671557 Eh E(XC) : -333.719805751927 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.2871e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3269e-03 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.2823e-03 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7248e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9961e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2163e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 50 sec Finished LeanSCF after 50.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.9 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023510716 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003219740 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.269179348743 ------------------------- -------------------- ************************************************************ * 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 : 0.000018334 0.000002647 0.000000000 2 C : 0.000018726 0.000010154 0.000000000 3 C : 0.000012544 0.000014449 0.000000000 4 C : 0.000007486 0.000014760 0.000000000 5 C : 0.000003226 0.000021483 0.000000000 6 C : -0.000003185 0.000021561 -0.000000000 7 C : -0.000007519 0.000014744 -0.000000000 8 C : -0.000012251 0.000014200 -0.000000000 9 C : -0.000019335 0.000010568 -0.000000000 10 C : -0.000019987 0.000002251 -0.000000000 11 C : -0.000013754 -0.000002191 0.000000000 12 C : -0.000017416 -0.000008048 0.000000000 13 C : -0.000015551 -0.000016025 0.000000000 14 C : -0.000008404 -0.000018963 -0.000000000 15 C : -0.000001625 -0.000017892 -0.000000000 16 C : 0.000001768 -0.000018417 -0.000000000 17 C : 0.000008605 -0.000018582 -0.000000000 18 C : 0.000014095 -0.000014888 -0.000000000 19 C : 0.000016913 -0.000008785 -0.000000000 20 C : 0.000016769 -0.000002827 0.000000000 21 C : 0.000019673 0.000004993 0.000000000 22 C : 0.000016708 -0.000000999 0.000000000 23 C : 0.000019371 -0.000006977 -0.000000000 24 C : 0.000016677 -0.000014018 -0.000000000 25 C : 0.000010645 -0.000017659 -0.000000000 26 C : 0.000004116 -0.000017175 -0.000000000 27 C : 0.000000340 -0.000015278 -0.000000000 28 C : -0.000006123 -0.000017998 -0.000000000 29 C : -0.000013295 -0.000018140 0.000000000 30 C : -0.000019821 -0.000011847 0.000000000 31 C : -0.000014969 -0.000003448 0.000000000 32 C : -0.000017814 -0.000000347 0.000000000 33 C : -0.000022941 0.000008217 -0.000000000 34 C : -0.000015924 0.000014863 -0.000000000 35 C : -0.000008601 0.000014030 -0.000000000 36 C : -0.000005430 0.000017566 -0.000000000 37 C : 0.000000340 0.000020657 0.000000000 38 C : 0.000006666 0.000015729 0.000000000 39 C : 0.000010388 0.000014903 0.000000000 40 C : 0.000018824 0.000013242 0.000000000 41 C : 0.000016216 0.000014869 0.000000000 42 C : 0.000021633 0.000007904 0.000000000 43 C : 0.000017514 0.000000415 0.000000000 44 C : 0.000017470 -0.000004652 -0.000000000 45 C : 0.000018058 -0.000011728 -0.000000000 46 C : 0.000012541 -0.000016980 -0.000000000 47 C : 0.000006445 -0.000018074 -0.000000000 48 C : -0.000000332 -0.000015597 -0.000000000 49 C : -0.000003873 -0.000016712 -0.000000000 50 C : -0.000010802 -0.000018530 0.000000000 51 C : -0.000018629 -0.000014829 0.000000000 52 C : -0.000018247 -0.000005526 0.000000000 53 C : -0.000014134 -0.000001181 0.000000000 54 C : -0.000021507 0.000005074 -0.000000000 55 C : -0.000018823 0.000013509 -0.000000000 56 C : -0.000010188 0.000014592 -0.000000000 57 C : -0.000006718 0.000015813 -0.000000000 58 C : -0.000000264 0.000020684 -0.000000000 59 C : 0.000005407 0.000017458 0.000000000 60 C : 0.000008663 0.000014234 0.000000000 61 C : -0.000013050 -0.000000942 0.000000000 62 C : 0.000014350 -0.000000316 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 ... 0.0001530595 RMS gradient ... 0.0000112229 MAX gradient ... 0.0000229410 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.014119685 0.097911613 -0.000000000 2 C : -0.012449177 0.014750800 -0.000000000 3 C : -0.077697064 0.066514813 0.000000000 4 C : -0.038219333 0.021452299 0.000000000 5 C : -0.088734705 0.024282045 0.000000000 6 C : 0.088830255 0.023931020 0.000000000 7 C : 0.039866094 0.022365508 0.000000000 8 C : 0.077590150 0.065701332 -0.000000000 9 C : 0.012645104 0.015217947 -0.000000000 10 C : 0.011122142 0.104178940 -0.000000000 11 C : 0.014311549 -0.091017716 0.000000000 12 C : 0.012247677 -0.018286935 -0.000000000 13 C : 0.073372206 -0.068468262 -0.000000000 14 C : 0.036331198 -0.021204999 0.000000000 15 C : 0.087284566 -0.019390656 0.000000000 16 C : -0.087380230 -0.020302033 -0.000000000 17 C : -0.035808007 -0.021511440 0.000000000 18 C : -0.074218895 -0.068886213 -0.000000000 19 C : -0.012487043 -0.015758097 -0.000000000 20 C : -0.014589952 -0.092515787 -0.000000000 21 C : -0.007360526 0.009900265 -0.000000000 22 C : 0.012757305 0.077296134 -0.000000000 23 C : 0.031195677 0.062398020 -0.000000000 24 C : 0.100305278 0.114854827 0.000000000 25 C : 0.080073090 0.047797451 -0.000000000 26 C : 0.144922158 0.038154465 0.000000000 27 C : 0.028945330 0.003133622 -0.000000000 28 C : 0.081659503 -0.022009631 -0.000000000 29 C : 0.017657124 -0.010112230 0.000000000 30 C : 0.054423335 -0.089416896 -0.000000000 31 C : 0.006093202 -0.011302348 0.000000000 32 C : -0.009503967 -0.075215747 0.000000000 33 C : -0.031494354 -0.062667945 0.000000000 34 C : -0.107456852 -0.112351588 0.000000000 35 C : -0.079548723 -0.047384114 0.000000000 36 C : -0.144280719 -0.046533263 -0.000000000 37 C : -0.026456674 -0.003550928 0.000000000 38 C : -0.081708533 0.027762696 -0.000000000 39 C : -0.016616113 0.009445562 0.000000000 40 C : -0.055539219 0.077188662 0.000000000 41 C : 0.106834762 -0.113867642 -0.000000000 42 C : 0.030933170 -0.062068292 -0.000000000 43 C : 0.011107454 -0.077081486 0.000000000 44 C : -0.006778295 -0.010077538 0.000000000 45 C : -0.052154025 -0.079142497 -0.000000000 46 C : -0.017212719 -0.009998170 0.000000000 47 C : -0.081668801 -0.023305207 0.000000000 48 C : -0.028070650 0.002777244 0.000000000 49 C : -0.145000136 0.036097119 0.000000000 50 C : -0.081032267 0.046920753 0.000000000 51 C : -0.099963585 0.117528082 0.000000000 52 C : -0.030349869 0.063908142 0.000000000 53 C : -0.014161463 0.075974859 -0.000000000 54 C : 0.007438293 0.010829291 -0.000000000 55 C : 0.055773428 0.076244405 -0.000000000 56 C : 0.016791505 0.009721933 0.000000000 57 C : 0.081818616 0.027565656 -0.000000000 58 C : 0.026434082 -0.003664207 -0.000000000 59 C : 0.144099374 -0.047004911 0.000000000 60 C : 0.079246458 -0.047532748 0.000000000 61 C : 0.004030385 -0.000152764 -0.000000000 62 C : -0.004078890 -0.000023216 -0.000000000 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000004 0.0000000002 -0.0001371239 Norm of the Cartesian gradient ... 0.6769112141 RMS gradient ... 0.0496335383 MAX gradient ... 0.1450001364 ------- TIMINGS ------- Total SCF gradient time .... 1.358 sec Densities .... 0.042 sec ( 3.1%) One electron gradient .... 0.089 sec ( 6.5%) RI-J Coulomb gradient .... 0.404 sec ( 29.8%) XC gradient .... 0.702 sec ( 51.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.3 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.269179349 Eh Current gradient norm .... 0.676911214 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 .... 0.882722768 Lowest eigenvalues of augmented Hessian: -0.198090363 0.009999984 0.009999986 0.009999996 0.009999997 Length of the computed step .... 0.532323591 The final length of the internal step .... 0.532323591 Converting the step to Cartesian space: Initial RMS(Int)= 0.0366466673 Transforming coordinates: Iter 0: RMS(Cart)= 0.0658366911 RMS(Int)= 0.0366178979 Iter 5: RMS(Cart)= 0.0000000046 RMS(Int)= 0.0000000010 done Storing new coordinates .... done The predicted energy change is .... -0.127111457 Previously predicted energy change .... -0.234827252 Actually observed energy change .... -0.239677052 Ratio of predicted to observed change .... 1.020652629 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.2396770523 0.0000050000 NO RMS gradient 0.0268997788 0.0001000000 NO MAX gradient 0.0793231304 0.0003000000 NO RMS step 0.0366466673 0.0020000000 NO MAX step 0.1375991606 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0728 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 3,C 0) 11.0196 -0.001597 0.0034 11.0230 2. B(C 6,C 0) 19.8930 -0.003359 0.0017 19.8946 3. B(C 6,C 3) 11.0859 -0.003700 0.0003 11.0862 4. B(C 9,C 3) 19.8928 -0.003398 0.0027 19.8956 5. B(C 9,C 6) 11.0207 -0.002872 0.0072 11.0279 6. B(C 9,C 0) 24.7416 0.000576 -0.0032 24.7384 7. B(C 20,C 0) 1.2490 -0.020856 0.0146 1.2636 8. B(C 21,C 19) 1.3493 0.071133 -0.0578 1.2916 9. B(C 22,C 18) 1.2885 0.035861 -0.0185 1.2700 10. B(C 23,C 3) 20.0195 0.000488 -0.0023 20.0172 11. B(C 23,C 6) 24.8356 -0.000846 -0.0035 24.8321 12. B(C 23,C 17) 1.3809 0.077387 -0.0704 1.3105 13. B(C 23,C 9) 24.6638 0.003796 -0.0114 24.6524 14. B(C 23,C 0) 11.2367 0.002978 -0.0056 11.2311 15. B(C 24,C 16) 1.2870 0.049332 -0.0251 1.2619 16. B(C 25,C 15) 1.3852 0.072694 -0.0662 1.3190 17. B(C 26,C 23) 11.1823 -0.000762 -0.0025 11.1799 18. B(C 26,C 0) 19.9607 0.000980 -0.0052 19.9555 19. B(C 26,C 3) 24.5984 -0.001570 -0.0022 24.5962 20. B(C 26,C 6) 24.3254 -0.001073 -0.0030 24.3225 21. B(C 26,C 14) 1.2370 -0.016722 0.0138 1.2508 22. B(C 26,C 9) 19.1970 0.004993 -0.0136 19.1834 23. B(C 27,C 13) 1.3128 0.007596 -0.0042 1.3086 24. B(C 28,C 12) 1.2380 -0.023789 0.0165 1.2545 25. B(C 29,C 23) 20.1839 -0.000822 -0.0035 20.1804 26. B(C 29,C 3) 24.5954 0.001832 -0.0091 24.5863 27. B(C 29,C 11) 1.3215 0.010116 -0.0093 1.3122 28. B(C 29,C 26) 11.0693 -0.002827 0.0027 11.0720 29. B(C 29,C 0) 24.9152 0.002020 -0.0076 24.9076 30. B(C 29,C 9) 10.2451 0.010911 -0.0232 10.2219 31. B(C 29,C 6) 19.3353 0.004948 -0.0116 19.3237 32. B(C 30,C 10) 1.2583 -0.026995 0.0166 1.2749 33. B(C 31,C 9) 1.3584 0.064533 -0.0545 1.3039 34. B(C 32,C 8) 1.2855 0.036812 -0.0181 1.2674 35. B(C 33,C 7) 1.3804 0.078246 -0.0728 1.3076 36. B(C 34,C 6) 1.2866 0.049633 -0.0268 1.2598 37. B(C 35,C 5) 1.3790 0.075529 -0.0658 1.3132 38. B(C 36,C 4) 1.2333 -0.016306 0.0154 1.2487 39. B(C 37,C 3) 1.3075 0.009984 -0.0044 1.3031 40. B(C 38,C 2) 1.2364 -0.023072 0.0158 1.2521 41. B(C 39,C 1) 1.3100 0.018217 -0.0123 1.2977 42. B(C 40,C 39) 1.2080 -0.077266 0.0383 1.2463 43. B(C 40,C 2) 1.3786 0.079323 -0.0728 1.3057 44. B(C 41,C 20) 1.2653 -0.032357 0.0192 1.2845 45. B(C 41,C 1) 1.2844 0.037160 -0.0176 1.2668 46. B(C 42,C 0) 1.3494 0.070941 -0.0577 1.2918 47. B(C 43,C 22) 1.2685 -0.034103 0.0196 1.2881 48. B(C 43,C 19) 1.2525 -0.022567 0.0151 1.2676 49. B(C 44,C 23) 1.2104 -0.078704 0.0385 1.2489 50. B(C 44,C 18) 1.3140 0.016164 -0.0122 1.3018 51. B(C 45,C 24) 1.2692 -0.043978 0.0258 1.2950 52. B(C 45,C 17) 1.2377 -0.024034 0.0167 1.2544 53. B(C 46,C 25) 1.2052 -0.077166 0.0380 1.2432 54. B(C 46,C 16) 1.3122 0.007747 -0.0041 1.3080 55. B(C 47,C 26) 1.2765 -0.044769 0.0249 1.3013 56. B(C 47,C 15) 1.2366 -0.016818 0.0140 1.2506 57. B(C 48,C 27) 1.2056 -0.076960 0.0379 1.2435 58. B(C 48,C 14) 1.3860 0.072465 -0.0664 1.3195 59. B(C 49,C 28) 1.2698 -0.044219 0.0259 1.2957 60. B(C 49,C 13) 1.2875 0.049468 -0.0254 1.2620 61. B(C 50,C 29) 1.2090 -0.077851 0.0387 1.2477 62. B(C 50,C 12) 1.3818 0.076788 -0.0698 1.3120 63. B(C 51,C 30) 1.2745 -0.039431 0.0218 1.2963 64. B(C 51,C 11) 1.2954 0.031684 -0.0177 1.2777 65. B(C 52,C 10) 1.3583 0.065140 -0.0555 1.3028 66. B(C 53,C 32) 1.2664 -0.033349 0.0195 1.2860 67. B(C 53,C 9) 1.2496 -0.020842 0.0142 1.2638 68. B(C 54,C 33) 1.2088 -0.077627 0.0382 1.2470 69. B(C 54,C 8) 1.3113 0.017294 -0.0121 1.2992 70. B(C 55,C 34) 1.2688 -0.042974 0.0242 1.2930 71. B(C 55,C 7) 1.2374 -0.023530 0.0156 1.2530 72. B(C 56,C 35) 1.2027 -0.076148 0.0381 1.2409 73. B(C 56,C 6) 1.3074 0.010020 -0.0044 1.3030 74. B(C 57,C 36) 1.2725 -0.042535 0.0247 1.2973 75. B(C 57,C 5) 1.2333 -0.016308 0.0154 1.2487 76. B(C 58,C 37) 1.2027 -0.076137 0.0381 1.2408 77. B(C 58,C 4) 1.3790 0.075515 -0.0658 1.3132 78. B(C 59,C 38) 1.2677 -0.042231 0.0241 1.2919 79. B(C 59,C 3) 1.2852 0.050161 -0.0264 1.2588 80. B(C 60,C 52) 1.2766 -0.011681 0.0085 1.2851 81. B(C 60,C 31) 1.2764 -0.011376 0.0082 1.2846 82. B(C 61,C 42) 1.2702 -0.006814 0.0067 1.2768 83. B(C 61,C 21) 1.2703 -0.006885 0.0067 1.2770 84. A(C 20,C 0,C 42) 174.62 0.002453 -1.05 173.56 85. L(C 39,C 1,C 41,C 20, 1) 176.59 0.005702 -0.22 176.37 86. L(C 39,C 1,C 41,C 20, 2) 180.00 0.000000 -0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000000 0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 175.57 0.001940 -0.01 175.56 89. A(C 37,C 3,C 59) 174.39 -0.008062 -0.41 173.98 90. A(C 36,C 4,C 58) 169.11 0.001061 0.73 169.85 91. A(C 35,C 5,C 57) 169.09 0.001354 0.69 169.78 92. A(C 34,C 6,C 56) 174.32 -0.007225 -0.53 173.79 93. L(C 33,C 7,C 55,C 54, 2) 180.00 0.000000 -0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 175.73 0.000549 0.12 175.84 95. L(C 32,C 8,C 54,C 53, 2) 180.00 0.000000 -0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 176.41 0.006710 -0.21 176.20 97. A(C 31,C 9,C 53) 173.54 0.010973 -1.61 171.94 98. A(C 30,C 10,C 52) 176.10 -0.013125 1.25 177.35 99. L(C 29,C 11,C 51,C 30, 1) 177.29 0.004103 -0.95 176.34 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000000 0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.59 0.008213 -0.42 174.17 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000000 0.00 180.00 103. A(C 27,C 13,C 49) 172.23 -0.001381 1.02 173.26 104. A(C 26,C 14,C 48) 170.64 -0.003716 -0.16 170.48 105. A(C 25,C 15,C 47) 170.36 -0.004344 0.48 170.84 106. A(C 24,C 16,C 46) 172.30 -0.001657 0.98 173.28 107. L(C 23,C 17,C 45,C 44, 1) 175.17 0.006536 -0.92 174.26 108. L(C 23,C 17,C 45,C 44, 2) 180.00 0.000000 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 177.39 0.001680 -0.34 177.05 110. L(C 22,C 18,C 44,C 43, 2) 180.00 0.000000 -0.00 180.00 111. A(C 21,C 19,C 43) 175.00 -0.005127 0.84 175.84 112. L(C 0,C 20,C 41,C 1, 1) 175.61 0.003727 -0.63 174.98 113. L(C 0,C 20,C 41,C 1, 2) 180.00 -0.000000 0.00 180.00 114. A(C 19,C 21,C 61) 172.58 -0.004581 0.73 173.31 115. A(C 18,C 22,C 43) 170.27 -0.008248 1.10 171.37 116. A(C 17,C 23,C 44) 172.07 0.005433 -1.46 170.61 117. A(C 16,C 24,C 45) 174.01 -0.000243 0.59 174.59 118. L(C 15,C 25,C 46,C 47, 2) 180.00 -0.000000 0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 176.63 0.000861 0.22 176.85 120. L(C 14,C 26,C 47,C 48, 2) 180.00 0.000000 -0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 177.96 0.002477 -1.60 176.36 122. L(C 13,C 27,C 48,C 49, 2) 180.00 0.000000 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 175.06 -0.000152 0.36 175.42 124. A(C 12,C 28,C 49) 173.10 0.002444 0.38 173.48 125. A(C 11,C 29,C 50) 171.55 0.010920 -1.77 169.78 126. L(C 10,C 30,C 51,C 11, 2) 180.00 0.000000 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 177.28 -0.010945 0.88 178.16 128. A(C 9,C 31,C 60) 172.31 -0.000562 -0.14 172.16 129. A(C 8,C 32,C 53) 168.95 0.001655 0.27 169.23 130. A(C 7,C 33,C 54) 172.08 -0.001657 0.69 172.77 131. A(C 6,C 34,C 55) 175.49 -0.005035 -0.15 175.34 132. L(C 5,C 35,C 56,C 57, 2) 180.00 -0.000000 0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 176.37 0.003980 -0.36 176.02 134. L(C 4,C 36,C 57,C 58, 2) 180.00 0.000000 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 175.89 0.006857 -0.00 175.89 136. L(C 3,C 37,C 58,C 59, 2) 180.00 0.000000 -0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 175.79 -0.001275 -0.33 175.46 138. A(C 2,C 38,C 59) 174.37 -0.002636 0.09 174.46 139. A(C 1,C 39,C 40) 172.02 -0.000512 0.54 172.56 140. A(C 2,C 40,C 39) 171.95 -0.000381 0.55 172.50 141. A(C 1,C 41,C 20) 169.37 -0.001188 0.38 169.75 142. A(C 0,C 42,C 61) 172.39 -0.000828 -0.21 172.19 143. L(C 19,C 43,C 22,C 18, 2) 180.00 0.000000 -0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 176.30 -0.004160 0.64 176.94 145. A(C 18,C 44,C 23) 172.55 -0.000259 -0.41 172.14 146. A(C 17,C 45,C 24) 173.49 0.001573 0.04 173.53 147. L(C 16,C 46,C 25,C 24, 2) 180.00 -0.000000 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.99 -0.000463 0.52 175.51 149. L(C 15,C 47,C 26,C 25, 1) 177.63 0.001500 -0.86 176.77 150. L(C 15,C 47,C 26,C 25, 2) 180.00 -0.000000 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000000 0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 176.82 0.001253 -0.14 176.68 153. A(C 13,C 49,C 28) 173.78 0.000294 0.81 174.59 154. A(C 12,C 50,C 29) 171.28 0.007789 -0.86 170.42 155. A(C 11,C 51,C 30) 170.97 -0.012630 1.10 172.07 156. A(C 10,C 52,C 60) 173.53 -0.011867 1.21 174.73 157. L(C 9,C 53,C 32,C 8, 2) 180.00 0.000000 -0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.91 0.008906 -0.90 174.01 159. A(C 8,C 54,C 33) 172.04 -0.000987 0.63 172.66 160. A(C 7,C 55,C 34) 174.50 -0.003719 0.16 174.66 161. L(C 6,C 56,C 35,C 34, 2) 180.00 -0.000000 0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 175.74 -0.000659 -0.41 175.33 163. L(C 5,C 57,C 36,C 35, 2) 180.00 -0.000000 0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 175.88 0.006954 -0.01 175.87 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000000 0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 176.41 0.003504 -0.30 176.12 167. A(C 3,C 59,C 38) 175.43 -0.004661 -0.14 175.28 168. L(C 31,C 60,C 52,C 9, 2) 180.00 -0.000000 0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 180.32 -0.001288 -0.13 180.19 170. L(C 21,C 61,C 42,C 19, 2) 180.00 -0.000000 0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 179.89 0.002175 -0.38 179.51 172. D(C 35,C 5,C 4,C 58) 0.00 0.000000 -0.00 -0.00 173. D(C 25,C 15,C 14,C 48) 0.00 0.000000 -0.00 -0.00 174. D(C 61,C 21,C 19,C 43) -0.00 0.000000 -0.00 -0.00 175. D(C 18,C 22,C 19,C 21) -0.00 0.000000 -0.00 -0.00 176. D(C 45,C 24,C 16,C 46) -0.00 0.000000 -0.00 -0.00 177. D(C 15,C 25,C 16,C 24) -0.00 0.000000 -0.00 -0.00 178. D(C 13,C 27,C 14,C 26) 0.00 -0.000000 0.00 0.00 179. D(C 60,C 31,C 9,C 53) -0.00 -0.000000 0.00 0.00 180. D(C 8,C 32,C 9,C 31) -0.00 0.000000 -0.00 -0.00 181. D(C 55,C 34,C 6,C 56) 0.00 0.000000 -0.00 -0.00 182. D(C 5,C 35,C 6,C 34) 0.00 0.000000 -0.00 -0.00 183. D(C 3,C 37,C 4,C 36) 0.00 -0.000000 0.00 0.00 184. D(C 2,C 40,C 39,C 1) -0.00 -0.000000 0.00 0.00 185. D(C 39,C 40,C 38,C 59) -0.00 -0.000000 0.00 0.00 186. D(C 1,C 41,C 0,C 42) -0.00 -0.000000 0.00 0.00 187. D(C 20,C 41,C 39,C 40) 0.00 -0.000000 0.00 0.00 188. D(C 0,C 42,C 21,C 19) -0.00 -0.000000 0.00 0.00 189. D(C 61,C 42,C 0,C 20) -0.00 -0.000000 0.00 0.00 190. D(C 18,C 44,C 23,C 17) 0.00 0.000000 -0.00 -0.00 191. D(C 23,C 44,C 22,C 43) -0.00 0.000000 -0.00 -0.00 192. D(C 17,C 45,C 24,C 16) -0.00 0.000000 -0.00 -0.00 193. D(C 24,C 45,C 23,C 44) -0.00 0.000000 -0.00 -0.00 194. D(C 16,C 46,C 15,C 47) -0.00 0.000000 -0.00 -0.00 195. D(C 14,C 48,C 13,C 49) 0.00 -0.000000 0.00 0.00 196. D(C 13,C 49,C 28,C 12) 0.00 -0.000000 0.00 0.00 197. D(C 28,C 49,C 13,C 27) 0.00 -0.000000 0.00 0.00 198. D(C 12,C 50,C 29,C 11) 0.00 -0.000000 0.00 0.00 199. D(C 29,C 50,C 28,C 49) 0.00 -0.000000 0.00 0.00 200. D(C 30,C 51,C 29,C 50) 0.00 -0.000000 0.00 0.00 201. D(C 11,C 51,C 10,C 52) -0.00 -0.000000 0.00 0.00 202. D(C 60,C 52,C 10,C 30) -0.00 -0.000000 0.00 0.00 203. D(C 10,C 52,C 31,C 9) -0.00 -0.000000 0.00 0.00 204. D(C 8,C 54,C 33,C 7) 0.00 0.000000 -0.00 -0.00 205. D(C 33,C 54,C 32,C 53) -0.00 0.000000 -0.00 -0.00 206. D(C 7,C 55,C 34,C 6) 0.00 0.000000 -0.00 -0.00 207. D(C 34,C 55,C 33,C 54) 0.00 0.000000 -0.00 -0.00 208. D(C 6,C 56,C 5,C 57) 0.00 0.000000 -0.00 -0.00 209. D(C 4,C 58,C 3,C 59) 0.00 -0.000000 0.00 0.00 210. D(C 3,C 59,C 38,C 2) 0.00 -0.000000 0.00 0.00 211. D(C 38,C 59,C 3,C 37) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.155 %) Internal coordinates : 0.000 s ( 0.387 %) B/P matrices and projection : 0.011 s (58.942 %) Hessian update/contruction : 0.001 s ( 4.392 %) Making the step : 0.004 s (21.768 %) Converting the step to Cartesian: 0.001 s ( 3.363 %) Storing new data : 0.000 s ( 0.288 %) Checking convergence : 0.000 s ( 0.548 %) Final printing : 0.002 s (10.151 %) Total time : 0.018 s Time for energy+gradient : 111.685 s Time for complete geometry iter : 124.137 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.350973 2.598018 0.000000 C 11.098390 6.176470 0.000000 C 8.691788 9.152738 -0.000000 C 5.543385 11.267701 -0.000000 C 1.895696 12.497093 -0.000000 C -1.891568 12.509771 -0.000000 C -5.543025 11.293225 -0.000000 C -8.694574 9.176284 0.000000 C -11.138688 6.223742 0.000000 C -12.387277 2.646152 0.000000 C -12.063472 -2.506837 0.000000 C -11.023902 -6.204730 0.000000 C -8.811758 -9.335336 -0.000000 C -5.620746 -11.395817 -0.000000 C -1.907810 -12.470589 -0.000000 C 1.890322 -12.431501 -0.000000 C 5.592220 -11.322535 -0.000000 C 8.769736 -9.242739 0.000000 C 11.022712 -6.143126 0.000000 C 12.196209 -2.515788 0.000000 C 12.077313 3.831631 0.000000 C 12.396696 -1.239600 0.000000 C 11.553020 -4.988825 0.000000 C 9.694495 -8.314247 0.000000 C 6.712082 -10.740842 -0.000000 C 3.175110 -12.132837 -0.000000 C -0.658589 -12.533814 -0.000000 C -4.393486 -11.850007 -0.000000 C -7.837422 -10.125512 -0.000000 C -10.464921 -7.392879 0.000000 C -11.800063 -3.755102 0.000000 C -12.466274 1.343858 0.000000 C -11.742880 5.109585 0.000000 C -9.648924 8.282340 0.000000 C -6.644427 10.681539 -0.000000 C -3.164259 12.187346 -0.000000 C 0.650862 12.591622 -0.000000 C 4.343690 11.775766 -0.000000 C 7.720740 9.943195 -0.000000 C 10.420776 7.283155 0.000000 C 9.637742 8.252686 -0.000000 C 11.689801 5.056272 0.000000 C 12.486883 1.313183 0.000000 C 11.909865 -3.750860 0.000000 C 10.419326 -7.296963 0.000000 C 7.799765 -10.038072 -0.000000 C 4.368790 -11.785349 -0.000000 C 0.642641 -12.517409 -0.000000 C -3.196518 -12.187040 -0.000000 C -6.744585 -10.821588 -0.000000 C -9.740948 -8.409056 -0.000000 C -11.493361 -5.015509 0.000000 C -12.275228 -1.220510 0.000000 C -12.132927 3.884165 0.000000 C -10.444517 7.322001 0.000000 C -7.720567 9.964592 -0.000000 C -4.342717 11.799614 -0.000000 C -0.646137 12.596116 -0.000000 C 3.166655 12.167753 -0.000000 C 6.645044 10.658593 -0.000000 C -12.368289 0.062110 0.000000 C 12.447130 0.036707 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.339956 4.909542 0.000000 1 C 6.0000 0 12.011 20.972917 11.671836 0.000000 2 C 6.0000 0 12.011 16.425100 17.296168 -0.000000 3 C 6.0000 0 12.011 10.475480 21.292869 -0.000000 4 C 6.0000 0 12.011 3.582346 23.616083 -0.000000 5 C 6.0000 0 12.011 -3.574545 23.640040 -0.000000 6 C 6.0000 0 12.011 -10.474800 21.341102 -0.000000 7 C 6.0000 0 12.011 -16.430364 17.340664 0.000000 8 C 6.0000 0 12.011 -21.049069 11.761169 0.000000 9 C 6.0000 0 12.011 -23.408561 5.000503 0.000000 10 C 6.0000 0 12.011 -22.796659 -4.737236 0.000000 11 C 6.0000 0 12.011 -20.832155 -11.725240 0.000000 12 C 6.0000 0 12.011 -16.651810 -17.641229 -0.000000 13 C 6.0000 0 12.011 -10.621671 -21.534973 -0.000000 14 C 6.0000 0 12.011 -3.605238 -23.565998 -0.000000 15 C 6.0000 0 12.011 3.572192 -23.492133 -0.000000 16 C 6.0000 0 12.011 10.567764 -21.396490 -0.000000 17 C 6.0000 0 12.011 16.572400 -17.466246 0.000000 18 C 6.0000 0 12.011 20.829906 -11.608826 0.000000 19 C 6.0000 0 12.011 23.047495 -4.754151 0.000000 20 C 6.0000 0 12.011 22.822814 7.240733 0.000000 21 C 6.0000 0 12.011 23.426360 -2.342505 0.000000 22 C 6.0000 0 12.011 21.832044 -9.427514 0.000000 23 C 6.0000 0 12.011 18.319940 -15.711649 0.000000 24 C 6.0000 0 12.011 12.683997 -20.297250 -0.000000 25 C 6.0000 0 12.011 6.000089 -22.927739 -0.000000 26 C 6.0000 0 12.011 -1.244553 -23.685476 -0.000000 27 C 6.0000 0 12.011 -8.302486 -22.393268 -0.000000 28 C 6.0000 0 12.011 -14.810581 -19.134445 -0.000000 29 C 6.0000 0 12.011 -19.775834 -13.970516 0.000000 30 C 6.0000 0 12.011 -22.298887 -7.096114 0.000000 31 C 6.0000 0 12.011 -23.557844 2.539523 0.000000 32 C 6.0000 0 12.011 -22.190827 9.655717 0.000000 33 C 6.0000 0 12.011 -18.233823 15.651354 0.000000 34 C 6.0000 0 12.011 -12.556147 20.185184 -0.000000 35 C 6.0000 0 12.011 -5.979583 23.030746 -0.000000 36 C 6.0000 0 12.011 1.229952 23.794717 -0.000000 37 C 6.0000 0 12.011 8.208385 22.252973 -0.000000 38 C 6.0000 0 12.011 14.590085 18.789915 -0.000000 39 C 6.0000 0 12.011 19.692414 13.763169 0.000000 40 C 6.0000 0 12.011 18.212692 15.595316 -0.000000 41 C 6.0000 0 12.011 22.090523 9.554970 0.000000 42 C 6.0000 0 12.011 23.596789 2.481555 0.000000 43 C 6.0000 0 12.011 22.506383 -7.088099 0.000000 44 C 6.0000 0 12.011 19.689673 -13.789261 0.000000 45 C 6.0000 0 12.011 14.739420 -18.969207 -0.000000 46 C 6.0000 0 12.011 8.255816 -22.271082 -0.000000 47 C 6.0000 0 12.011 1.214416 -23.654474 -0.000000 48 C 6.0000 0 12.011 -6.040543 -23.030168 -0.000000 49 C 6.0000 0 12.011 -12.745419 -20.449838 -0.000000 50 C 6.0000 0 12.011 -18.407724 -15.890813 -0.000000 51 C 6.0000 0 12.011 -21.719304 -9.477938 0.000000 52 C 6.0000 0 12.011 -23.196819 -2.306429 0.000000 53 C 6.0000 0 12.011 -22.927910 7.340007 0.000000 54 C 6.0000 0 12.011 -19.737276 13.836576 0.000000 55 C 6.0000 0 12.011 -14.589757 18.830349 -0.000000 56 C 6.0000 0 12.011 -8.206546 22.298038 -0.000000 57 C 6.0000 0 12.011 -1.221021 23.803209 -0.000000 58 C 6.0000 0 12.011 5.984110 22.993721 -0.000000 59 C 6.0000 0 12.011 12.557313 20.141821 -0.000000 60 C 6.0000 0 12.011 -23.372679 0.117370 0.000000 61 C 6.0000 0 12.011 23.521668 0.069367 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.791343047873 0.00000000 0.00000000 C 2 1 0 3.827519344538 160.33293569 0.00000000 C 3 2 1 3.792823607920 162.85040905 0.00000000 C 4 3 2 3.849290830315 164.73400701 0.00000000 C 5 4 3 3.787284838117 161.56626737 0.00000000 C 6 5 4 3.848782516485 161.38182994 0.00000000 C 7 6 5 3.796537724925 164.53655567 0.00000000 C 8 7 6 3.832909273964 163.50777226 0.00000000 C 9 8 7 3.789212097115 159.62118784 0.00000000 C 10 9 8 5.163153060971 157.16522188 0.00000000 C 11 10 9 3.841238606032 167.89363291 0.00000000 C 12 11 10 3.833311272984 160.45628987 0.00000000 C 13 12 11 3.798439001999 158.09660665 0.00000000 C 14 13 12 3.865363058270 163.29309596 0.00000000 C 15 14 13 3.798333510404 163.26638459 0.00000000 C 16 15 14 3.864434219900 163.91315108 0.00000000 C 17 16 15 3.797651946358 163.47032896 0.00000000 C 18 17 16 3.831905391494 159.21794091 0.00000000 C 19 18 17 3.812437101362 161.91536992 0.00000000 C 1 2 3 1.263602477921 6.78411257 180.00000000 C 20 19 18 1.291839805674 171.00091895 0.00000000 C 19 18 17 1.270290283917 168.66318789 0.00000000 C 18 17 16 1.310449067510 168.09070672 0.00000000 C 17 16 15 1.261926390302 169.22764152 0.00000000 C 16 15 14 1.319045139697 167.50296838 0.00000000 C 15 14 13 1.250819705782 166.75335626 0.00000000 C 14 13 12 1.308608182791 167.45785433 0.00000000 C 13 12 11 1.254475819233 164.28737243 0.00000000 C 12 11 10 1.313071744653 170.50672574 0.00000000 C 11 10 9 1.275754138300 171.67987642 0.00000000 C 10 9 8 1.304688233929 164.23216026 0.00000000 C 9 8 7 1.267436139392 168.85241707 0.00000000 C 8 7 6 1.307638839039 170.76167039 0.00000000 C 7 6 5 1.259858776843 169.37988566 0.00000000 C 6 5 4 1.312898085759 165.59195575 0.00000000 C 5 4 3 1.248417557923 165.71700880 0.00000000 C 4 3 2 1.302842471340 169.06092418 0.00000000 C 3 2 1 1.252100501198 168.10531990 0.00000000 C 2 1 21 1.297656595423 167.81308581 179.99999915 C 40 2 21 1.246247579002 172.55289893 0.00000000 C 2 1 21 1.266731954523 8.54011756 0.00000000 C 1 2 3 1.292003389639 166.74648777 0.00000000 C 20 19 18 1.267831194112 4.87409314 179.99999915 C 24 18 25 1.249098651744 170.58593172 0.00000000 C 18 17 16 1.254351648066 6.14404749 180.00000000 C 26 16 27 1.243228948877 176.85602829 0.00000000 C 16 15 14 1.250635349426 3.34917885 180.00000000 C 28 14 29 1.243513106197 175.41699183 0.00000000 C 14 13 12 1.262043295447 5.78600123 180.00000000 C 30 12 31 1.247699126561 169.72742682 0.00000000 C 12 11 31 1.278529365268 5.84020654 0.00000000 C 11 10 9 1.303640741824 5.75257320 180.00000085 C 10 9 8 1.263870626603 7.62926387 179.99999915 C 34 8 35 1.247084364176 172.76819436 0.00000000 C 8 7 6 1.253043667650 5.09496339 180.00000000 C 36 6 37 1.240604783096 176.00418617 0.00000000 C 6 5 4 1.248420360077 4.15773386 180.00000000 C 38 4 39 1.240591042634 175.46681476 0.00000000 C 4 3 2 1.258834632951 4.95326384 180.00000000 C 32 10 9 1.285487805684 172.15714464 0.00000000 C 43 1 21 1.277093967739 172.17792879 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.164600040226 0.00000000 0.00000000 C 2 1 0 7.232963333462 160.33293569 0.00000000 C 3 2 1 7.167397893240 162.85040905 0.00000000 C 4 3 2 7.274105479109 164.73400701 0.00000000 C 5 4 3 7.156931135194 161.56626737 0.00000000 C 6 5 4 7.273144905181 161.38182994 0.00000000 C 7 6 5 7.174416557209 164.53655567 0.00000000 C 8 7 6 7.243148823959 163.50777226 0.00000000 C 9 8 7 7.160573126889 159.62118784 0.00000000 C 10 9 8 9.756945272752 157.16522188 0.00000000 C 11 10 9 7.258888980446 167.89363291 0.00000000 C 12 11 10 7.243908492014 160.45628987 0.00000000 C 13 12 11 7.178009450183 158.09660665 0.00000000 C 14 13 12 7.304477588306 163.29309596 0.00000000 C 15 14 13 7.177810099959 163.26638459 0.00000000 C 16 15 14 7.302722338165 163.91315108 0.00000000 C 17 16 15 7.176522130570 163.47032896 0.00000000 C 18 17 16 7.241251761020 159.21794091 0.00000000 C 19 18 17 7.204462024376 161.91536992 0.00000000 C 1 2 3 2.387862625414 6.78411257 180.00000000 C 20 19 18 2.441223441622 171.00091895 0.00000000 C 19 18 17 2.400500747184 168.66318789 0.00000000 C 18 17 16 2.476389850046 168.09070672 0.00000000 C 17 16 15 2.384695278839 169.22764152 0.00000000 C 16 15 14 2.492634072307 167.50296838 0.00000000 C 15 14 13 2.363706686840 166.75335626 0.00000000 C 14 13 12 2.472911082084 167.45785433 0.00000000 C 13 12 11 2.370615739977 164.28737243 0.00000000 C 12 11 10 2.481345991584 170.50672574 0.00000000 C 11 10 9 2.410825935604 171.67987642 0.00000000 C 10 9 8 2.465503452275 164.23216026 0.00000000 C 9 8 7 2.395107195685 168.85241707 0.00000000 C 8 7 6 2.471079287862 170.76167039 0.00000000 C 7 6 5 2.380788055651 169.37988566 0.00000000 C 6 5 4 2.481017823834 165.59195575 0.00000000 C 5 4 3 2.359167285253 165.71700880 0.00000000 C 4 3 2 2.462015466475 169.06092418 0.00000000 C 3 2 1 2.366127039409 168.10531990 0.00000000 C 2 1 21 2.452215581226 167.81308581 179.99999915 C 40 2 21 2.355066619377 172.55289893 0.00000000 C 2 1 21 2.393776479135 8.54011756 0.00000000 C 1 2 3 2.441532570515 166.74648777 0.00000000 C 20 19 18 2.395853740914 4.87409314 179.99999915 C 24 18 25 2.360454366047 170.58593172 0.00000000 C 18 17 16 2.370381090478 6.14404749 180.00000000 C 26 16 27 2.349362235141 176.85602829 0.00000000 C 16 15 14 2.363358303815 3.34917885 180.00000000 C 28 14 29 2.349899214653 175.41699183 0.00000000 C 14 13 12 2.384916197546 5.78600123 180.00000000 C 30 12 31 2.357809646733 169.72742682 0.00000000 C 12 11 31 2.416070354532 5.84020654 0.00000000 C 11 10 9 2.463523979068 5.75257320 180.00000085 C 10 9 8 2.388369352988 7.62926387 179.99999915 C 34 8 35 2.356647914187 172.76819436 0.00000000 C 8 7 6 2.367909365702 5.09496339 180.00000000 C 36 6 37 2.344403280484 176.00418617 0.00000000 C 6 5 4 2.359172580557 4.15773386 180.00000000 C 38 4 39 2.344377314775 175.46681476 0.00000000 C 4 3 2 2.378852704172 4.95326384 180.00000000 C 32 10 9 2.429219901237 172.15714464 0.00000000 C 43 1 21 2.413357846310 172.17792879 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28139 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69486 la=0 lb=0: 7935 shell pairs la=1 lb=0: 11338 shell pairs la=1 lb=1: 3908 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2044 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.86 MB left = 7452.14 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3925.718266742343 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.354e-08 Time for diagonalization ... 0.178 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 2.990e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.217 sec Total time needed ... 0.417 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 ... 1.0000e-11 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 ... 375867 Total number of batches ... 5896 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 12.2 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.2270374286003971 0.00e+00 9.98e-03 3.83e-02 7.39e-02 0.700 2.2 Warning: op=0 Small HOMO/LUMO gap ( 0.015) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.2708837497107197 -4.38e-02 8.48e-03 3.35e-02 5.21e-02 0.700 2.6 ***Turning on AO-DIIS*** 3 -2360.3021633600415043 -3.13e-02 6.91e-03 2.63e-02 3.65e-02 0.700 2.0 4 -2360.3234388413970919 -2.13e-02 1.69e-02 6.40e-02 2.55e-02 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.3743453376077923 -5.09e-02 8.30e-04 2.84e-03 1.66e-03 2.6 *** Restarting incremental Fock matrix formation *** 6 -2360.3745983034136771 -2.53e-04 7.48e-04 2.00e-03 1.39e-03 2.2 7 -2360.3747116891122459 -1.13e-04 5.56e-04 1.40e-03 1.14e-03 1.4 8 -2360.3749577887952000 -2.46e-04 6.66e-04 1.88e-03 6.00e-04 1.6 9 -2360.3748727339566358 8.51e-05 2.88e-04 1.01e-03 8.28e-04 1.6 10 -2360.3750060019178818 -1.33e-04 9.99e-05 3.58e-04 1.16e-04 1.7 11 -2360.3750014889615159 4.51e-06 5.96e-05 2.01e-04 2.76e-04 2.2 12 -2360.3750077827812675 -6.29e-06 2.50e-05 8.93e-05 4.00e-05 2.1 13 -2360.3750077275976764 5.52e-08 1.37e-05 4.89e-05 5.14e-05 1.9 14 -2360.3750079678943621 -2.40e-07 1.30e-05 3.25e-05 1.06e-05 2.0 15 -2360.3750078863372437 8.16e-08 5.39e-06 2.30e-05 1.20e-05 2.1 16 -2360.3750079313790593 -4.50e-08 6.00e-06 1.87e-05 3.29e-06 2.2 17 -2360.3750079616679614 -3.03e-08 3.36e-06 1.03e-05 6.05e-06 2.4 18 -2360.3750079214519246 4.02e-08 7.42e-06 2.21e-05 2.59e-06 2.4 19 -2360.3750079544793152 -3.30e-08 2.49e-06 6.76e-06 2.92e-06 2.3 20 -2360.3750079532023847 1.28e-09 3.10e-06 1.27e-05 1.42e-06 2.5 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 20 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.37500790120839 Eh -64229.06931 eV Components: Nuclear Repulsion : 3925.71826674234262 Eh 106824.22488 eV Electronic Energy : -6286.09327464355101 Eh -171053.29418 eV One Electron Energy: -10972.43633487009174 Eh -298575.17194 eV Two Electron Energy: 4686.34306022654073 Eh 127521.87776 eV Virial components: Potential Energy : -4710.29638020984930 Eh -128173.68073 eV Kinetic Energy : 2349.92137230864046 Eh 63944.61142 eV Virial Ratio : 2.00444850441200 DFT components: N(Alpha) : 186.000007952340 electrons N(Beta) : 186.000007952340 electrons N(Total) : 372.000015904681 electrons E(X) : -321.658774785373 Eh E(C) : -12.127618233539 Eh E(XC) : -333.786393018912 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.2769e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2723e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.0973e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6626e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4179e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.8293e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 53 sec Finished LeanSCF after 53.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 66.1 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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: 68.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023604140 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003224195 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.395387846689 ------------------------- -------------------- ************************************************************ * 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 ( 0.8 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000020368 0.000003051 0.000000000 2 C : 0.000018750 0.000010459 0.000000000 3 C : 0.000012606 0.000014004 -0.000000000 4 C : 0.000007812 0.000015680 -0.000000000 5 C : 0.000003728 0.000021213 -0.000000000 6 C : -0.000003654 0.000021426 -0.000000000 7 C : -0.000007966 0.000015805 -0.000000000 8 C : -0.000012113 0.000013511 0.000000000 9 C : -0.000019446 0.000011015 0.000000000 10 C : -0.000022750 0.000002477 0.000000000 11 C : -0.000010612 -0.000001903 0.000000000 12 C : -0.000019261 -0.000008090 0.000000000 13 C : -0.000016417 -0.000017249 -0.000000000 14 C : -0.000007774 -0.000017498 -0.000000000 15 C : -0.000002724 -0.000019315 -0.000000000 16 C : 0.000002909 -0.000018630 -0.000000000 17 C : 0.000007734 -0.000017266 -0.000000000 18 C : 0.000015500 -0.000016503 0.000000000 19 C : 0.000017614 -0.000008481 0.000000000 20 C : 0.000014787 -0.000002836 0.000000000 21 C : 0.000020998 0.000005545 0.000000000 22 C : 0.000015453 -0.000001867 0.000000000 23 C : 0.000018228 -0.000006307 0.000000000 24 C : 0.000018702 -0.000015633 0.000000000 25 C : 0.000009685 -0.000017277 -0.000000000 26 C : 0.000003938 -0.000016326 -0.000000000 27 C : -0.000000665 -0.000017452 -0.000000000 28 C : -0.000005803 -0.000016870 -0.000000000 29 C : -0.000012712 -0.000018017 -0.000000000 30 C : -0.000022269 -0.000013151 0.000000000 31 C : -0.000012418 -0.000002472 0.000000000 32 C : -0.000019170 -0.000000335 0.000000000 33 C : -0.000023798 0.000009182 0.000000000 34 C : -0.000015024 0.000014131 0.000000000 35 C : -0.000008845 0.000014530 -0.000000000 36 C : -0.000004991 0.000018242 -0.000000000 37 C : 0.000001204 0.000020020 -0.000000000 38 C : 0.000006444 0.000016443 -0.000000000 39 C : 0.000010582 0.000014618 -0.000000000 40 C : 0.000017837 0.000013051 0.000000000 41 C : 0.000015566 0.000014326 -0.000000000 42 C : 0.000022053 0.000008696 0.000000000 43 C : 0.000018813 0.000000751 0.000000000 44 C : 0.000015401 -0.000004009 0.000000000 45 C : 0.000019399 -0.000012410 0.000000000 46 C : 0.000012494 -0.000017519 -0.000000000 47 C : 0.000005733 -0.000016459 -0.000000000 48 C : 0.000000917 -0.000017082 -0.000000000 49 C : -0.000003952 -0.000016929 -0.000000000 50 C : -0.000009692 -0.000017555 -0.000000000 51 C : -0.000020591 -0.000016480 -0.000000000 52 C : -0.000017540 -0.000004713 0.000000000 53 C : -0.000011654 -0.000001922 0.000000000 54 C : -0.000023545 0.000005675 0.000000000 55 C : -0.000017664 0.000013302 0.000000000 56 C : -0.000010316 0.000014127 -0.000000000 57 C : -0.000006588 0.000016728 -0.000000000 58 C : -0.000001073 0.000020099 -0.000000000 59 C : 0.000004937 0.000017938 -0.000000000 60 C : 0.000008857 0.000014759 -0.000000000 61 C : -0.000012503 -0.000001517 0.000000000 62 C : 0.000014477 -0.000000727 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 ... 0.0001547911 RMS gradient ... 0.0000113498 MAX gradient ... 0.0000237981 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002841337 0.024827252 -0.000000000 2 C : 0.002681208 -0.012164152 0.000000000 3 C : -0.025050080 0.019981290 -0.000000000 4 C : 0.011219394 -0.003732552 0.000000000 5 C : -0.033372265 0.011362811 -0.000000000 6 C : 0.033380602 0.011139802 -0.000000000 7 C : -0.009646131 -0.002692701 0.000000000 8 C : 0.025267500 0.020029546 -0.000000000 9 C : -0.002875443 -0.011888130 0.000000000 10 C : 0.001395976 0.038815986 0.000000000 11 C : 0.003406282 -0.021176217 -0.000000000 12 C : -0.001656871 0.009620101 0.000000000 13 C : 0.024785369 -0.020680157 -0.000000000 14 C : -0.011337894 0.002005457 0.000000000 15 C : 0.034529784 -0.011165823 -0.000000000 16 C : -0.034319605 -0.011409801 -0.000000000 17 C : 0.011476995 0.002215875 0.000000000 18 C : -0.024498295 -0.021091842 -0.000000000 19 C : 0.001645797 0.011644351 0.000000000 20 C : -0.003168404 -0.018393806 -0.000000000 21 C : -0.000401393 -0.009151956 0.000000000 22 C : 0.004893759 0.011789545 0.000000000 23 C : 0.005234574 -0.000838592 0.000000000 24 C : 0.030460227 0.031663287 0.000000000 25 C : 0.001826100 0.000932170 0.000000000 26 C : 0.045698281 0.014494391 0.000000000 27 C : -0.015014981 0.002455928 -0.000000000 28 C : 0.035744436 -0.010563249 -0.000000000 29 C : -0.009061148 0.006639171 0.000000000 30 C : 0.022399661 -0.046513231 -0.000000000 31 C : 0.000629452 0.006914818 0.000000000 32 C : -0.005262613 -0.014453697 0.000000000 33 C : -0.004896632 0.000693751 0.000000000 34 C : -0.031596791 -0.031586165 0.000000000 35 C : 0.000396158 -0.000005318 0.000000000 36 C : -0.044965292 -0.015843217 0.000000000 37 C : 0.016289913 -0.003598019 0.000000000 38 C : -0.036156514 0.012038230 -0.000000000 39 C : 0.010274328 -0.008059968 0.000000000 40 C : -0.021774280 0.031920658 -0.000000000 41 C : 0.031020077 -0.031949830 0.000000000 42 C : 0.004646965 0.001203790 0.000000000 43 C : 0.004369129 -0.011947838 0.000000000 44 C : -0.000345595 0.008285945 0.000000000 45 C : -0.018842082 -0.033460946 -0.000000000 46 C : 0.009388665 0.007148216 0.000000000 47 C : -0.035952311 -0.010942491 -0.000000000 48 C : 0.015286990 0.003259508 0.000000000 49 C : -0.045533710 0.013954606 0.000000000 50 C : -0.001981207 0.000990207 -0.000000000 51 C : -0.031271023 0.033312508 0.000000000 52 C : -0.006755591 0.001321135 0.000000000 53 C : -0.005944257 0.014457025 0.000000000 54 C : 0.000277843 -0.008376790 -0.000000000 55 C : 0.021891804 0.031386357 -0.000000000 56 C : -0.010071165 -0.007740148 0.000000000 57 C : 0.036037145 0.011893109 -0.000000000 58 C : -0.016313263 -0.003477428 0.000000000 59 C : 0.044985440 -0.016073201 0.000000000 60 C : -0.000578996 -0.000030451 0.000000000 61 C : 0.004589443 0.000229719 -0.000000000 62 C : -0.004644128 0.000381173 -0.000000000 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000005 0.0002047365 Norm of the Cartesian gradient ... 0.2145699950 RMS gradient ... 0.0157330354 MAX gradient ... 0.0465132313 ------- TIMINGS ------- Total SCF gradient time .... 1.568 sec Densities .... 0.043 sec ( 2.7%) One electron gradient .... 0.088 sec ( 5.6%) RI-J Coulomb gradient .... 0.401 sec ( 25.6%) XC gradient .... 0.807 sec ( 51.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.395387847 Eh Current gradient norm .... 0.214569995 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 .... 0.956380174 Lowest eigenvalues of augmented Hessian: -0.025665860 0.009999984 0.009999986 0.009999996 0.009999997 Length of the computed step .... 0.305448521 The final length of the internal step .... 0.305448521 Converting the step to Cartesian space: Initial RMS(Int)= 0.0210279434 Transforming coordinates: Iter 0: RMS(Cart)= 0.0382905653 RMS(Int)= 0.0210201017 done Storing new coordinates .... done The predicted energy change is .... -0.014030227 Previously predicted energy change .... -0.127111457 Actually observed energy change .... -0.126208498 Ratio of predicted to observed change .... 0.992896321 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.1262084979 0.0000050000 NO RMS gradient 0.0078436138 0.0001000000 NO MAX gradient 0.0254398634 0.0003000000 NO RMS step 0.0210279434 0.0020000000 NO MAX step 0.1462597976 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0774 Max(Angles) 1.17 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 3,C 0) 11.0230 -0.001498 0.0143 11.0373 2. B(C 6,C 0) 19.8948 -0.001924 0.0095 19.9043 3. B(C 6,C 3) 11.0864 -0.001547 0.0023 11.0888 4. B(C 9,C 3) 19.8957 -0.002115 0.0128 19.9085 5. B(C 9,C 6) 11.0279 -0.002851 0.0257 11.0537 6. B(C 9,C 0) 24.7383 0.000527 -0.0049 24.7333 7. B(C 20,C 0) 1.2636 -0.007590 0.0070 1.2706 8. B(C 21,C 19) 1.2918 0.012497 -0.0152 1.2767 9. B(C 22,C 18) 1.2703 0.002908 -0.0025 1.2678 10. B(C 23,C 3) 20.0171 0.000165 -0.0008 20.0163 11. B(C 23,C 6) 24.8321 -0.000083 -0.0057 24.8264 12. B(C 23,C 17) 1.3104 0.020639 -0.0274 1.2830 13. B(C 23,C 9) 24.6523 0.003531 -0.0324 24.6199 14. B(C 23,C 0) 11.2310 0.001827 -0.0130 11.2179 15. B(C 24,C 16) 1.2619 0.001904 -0.0002 1.2617 16. B(C 25,C 15) 1.3190 0.023633 -0.0320 1.2871 17. B(C 26,C 23) 11.1799 0.000135 -0.0073 11.1727 18. B(C 26,C 0) 19.9555 0.000971 -0.0122 19.9433 19. B(C 26,C 3) 24.5963 -0.000611 -0.0018 24.5944 20. B(C 26,C 6) 24.3225 -0.000260 -0.0057 24.3169 21. B(C 26,C 14) 1.2508 -0.011780 0.0090 1.2598 22. B(C 26,C 9) 19.1832 0.004526 -0.0416 19.1416 23. B(C 27,C 13) 1.3086 0.013611 -0.0115 1.2971 24. B(C 28,C 12) 1.2545 -0.010920 0.0086 1.2631 25. B(C 29,C 23) 20.1805 -0.000142 -0.0058 20.1746 26. B(C 29,C 3) 24.5862 0.002345 -0.0251 24.5612 27. B(C 29,C 11) 1.3131 0.012919 -0.0162 1.2969 28. B(C 29,C 26) 11.0722 -0.002270 0.0137 11.0859 29. B(C 29,C 0) 24.9075 0.001767 -0.0178 24.8897 30. B(C 29,C 9) 10.2214 0.009414 -0.0774 10.1440 31. B(C 29,C 6) 19.3234 0.004286 -0.0364 19.2870 32. B(C 30,C 10) 1.2758 -0.006886 0.0034 1.2791 33. B(C 31,C 9) 1.3047 0.014286 -0.0235 1.2812 34. B(C 32,C 8) 1.2674 0.001698 -0.0004 1.2671 35. B(C 33,C 7) 1.3076 0.019722 -0.0260 1.2816 36. B(C 34,C 6) 1.2599 -0.000163 0.0017 1.2616 37. B(C 35,C 5) 1.3129 0.022174 -0.0270 1.2859 38. B(C 36,C 4) 1.2484 -0.012666 0.0107 1.2592 39. B(C 37,C 3) 1.3028 0.012604 -0.0094 1.2934 40. B(C 38,C 2) 1.2521 -0.012398 0.0097 1.2618 41. B(C 39,C 1) 1.2977 0.013769 -0.0119 1.2857 42. B(C 40,C 39) 1.2462 -0.025070 0.0167 1.2630 43. B(C 40,C 2) 1.3057 0.019606 -0.0247 1.2810 44. B(C 41,C 20) 1.2845 0.001092 0.0023 1.2868 45. B(C 41,C 1) 1.2667 0.001835 0.0002 1.2669 46. B(C 42,C 0) 1.2920 0.012235 -0.0148 1.2772 47. B(C 43,C 22) 1.2884 0.001764 0.0011 1.2895 48. B(C 43,C 19) 1.2678 -0.006140 0.0054 1.2732 49. B(C 44,C 23) 1.2491 -0.024304 0.0160 1.2651 50. B(C 44,C 18) 1.3021 0.014145 -0.0137 1.2884 51. B(C 45,C 24) 1.2950 -0.000072 0.0035 1.2984 52. B(C 45,C 17) 1.2544 -0.011775 0.0090 1.2634 53. B(C 46,C 25) 1.2432 -0.024220 0.0159 1.2592 54. B(C 46,C 16) 1.3080 0.013320 -0.0113 1.2967 55. B(C 47,C 26) 1.3013 0.003517 0.0012 1.3025 56. B(C 47,C 15) 1.2506 -0.012012 0.0092 1.2598 57. B(C 48,C 27) 1.2435 -0.023613 0.0157 1.2592 58. B(C 48,C 14) 1.3195 0.023925 -0.0324 1.2871 59. B(C 49,C 28) 1.2957 0.000226 0.0034 1.2991 60. B(C 49,C 13) 1.2620 0.002377 -0.0006 1.2614 61. B(C 50,C 29) 1.2477 -0.024258 0.0162 1.2639 62. B(C 50,C 12) 1.3120 0.021412 -0.0284 1.2837 63. B(C 51,C 30) 1.2972 -0.000292 0.0001 1.2973 64. B(C 51,C 11) 1.2785 0.003231 -0.0070 1.2715 65. B(C 52,C 10) 1.3036 0.014540 -0.0242 1.2794 66. B(C 53,C 32) 1.2860 0.000448 0.0024 1.2884 67. B(C 53,C 9) 1.2639 -0.007442 0.0066 1.2704 68. B(C 54,C 33) 1.2471 -0.025072 0.0165 1.2636 69. B(C 54,C 8) 1.2992 0.013420 -0.0122 1.2871 70. B(C 55,C 34) 1.2931 0.000198 0.0031 1.2962 71. B(C 55,C 7) 1.2530 -0.012481 0.0093 1.2624 72. B(C 56,C 35) 1.2406 -0.025384 0.0169 1.2575 73. B(C 56,C 6) 1.3028 0.012507 -0.0094 1.2934 74. B(C 57,C 36) 1.2970 0.003862 0.0018 1.2989 75. B(C 57,C 5) 1.2484 -0.012661 0.0107 1.2592 76. B(C 58,C 37) 1.2406 -0.025440 0.0169 1.2575 77. B(C 58,C 4) 1.3129 0.022218 -0.0271 1.2859 78. B(C 59,C 38) 1.2919 0.000621 0.0033 1.2951 79. B(C 59,C 3) 1.2588 0.000093 0.0023 1.2611 80. B(C 60,C 52) 1.2860 -0.000393 -0.0019 1.2841 81. B(C 60,C 31) 1.2855 -0.000285 -0.0020 1.2835 82. B(C 61,C 42) 1.2771 0.000178 0.0005 1.2776 83. B(C 61,C 21) 1.2773 0.000393 0.0004 1.2777 84. A(C 20,C 0,C 42) 173.53 0.000723 -0.34 173.19 85. L(C 39,C 1,C 41,C 20, 1) 176.35 0.003487 -0.29 176.07 86. L(C 39,C 1,C 41,C 20, 2) 180.00 -0.000000 0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 -0.000000 0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 175.57 0.001964 -0.19 175.38 89. A(C 37,C 3,C 59) 174.01 -0.002313 -0.23 173.78 90. A(C 36,C 4,C 58) 169.82 -0.003978 0.91 170.72 91. A(C 35,C 5,C 57) 169.75 -0.003749 0.85 170.60 92. A(C 34,C 6,C 56) 173.83 -0.001642 -0.41 173.42 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000000 -0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 175.86 0.001088 -0.10 175.76 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000000 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 176.17 0.003842 -0.11 176.07 97. A(C 31,C 9,C 53) 171.86 0.005942 -0.42 171.44 98. A(C 30,C 10,C 52) 177.43 -0.006010 0.00 177.44 99. L(C 29,C 11,C 51,C 30, 1) 176.35 0.002976 -0.58 175.77 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000000 0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.13 0.003723 -0.01 174.12 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000000 0.00 180.00 103. A(C 27,C 13,C 49) 173.24 -0.002305 0.71 173.95 104. A(C 26,C 14,C 48) 170.49 -0.003289 0.23 170.72 105. A(C 25,C 15,C 47) 170.85 -0.004877 0.58 171.43 106. A(C 24,C 16,C 46) 173.27 -0.003305 0.66 173.93 107. L(C 23,C 17,C 45,C 44, 1) 174.23 0.003327 -0.42 173.81 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000000 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 177.07 0.002706 -0.44 176.63 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000000 -0.00 180.00 111. A(C 21,C 19,C 43) 175.88 -0.001939 0.22 176.09 112. L(C 0,C 20,C 41,C 1, 1) 174.95 0.002021 -0.30 174.65 113. L(C 0,C 20,C 41,C 1, 2) 180.00 0.000000 -0.00 180.00 114. A(C 19,C 21,C 61) 173.33 -0.002918 0.35 173.69 115. A(C 18,C 22,C 43) 171.40 -0.004802 0.68 172.09 116. A(C 17,C 23,C 44) 170.59 0.003127 -0.46 170.12 117. A(C 16,C 24,C 45) 174.58 -0.001485 0.36 174.94 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000000 0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 176.86 0.000168 -0.07 176.78 120. L(C 14,C 26,C 47,C 48, 2) 180.00 -0.000000 0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 176.38 0.004995 -1.17 175.21 122. L(C 13,C 27,C 48,C 49, 2) 180.00 -0.000000 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 175.42 0.000452 0.06 175.48 124. A(C 12,C 28,C 49) 173.45 0.000910 0.32 173.77 125. A(C 11,C 29,C 50) 169.73 0.007091 -0.57 169.16 126. L(C 10,C 30,C 51,C 11, 2) 180.00 -0.000000 0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 178.24 -0.004435 -0.12 178.12 128. A(C 9,C 31,C 60) 172.16 -0.001787 0.15 172.31 129. A(C 8,C 32,C 53) 169.19 -0.001211 0.70 169.89 130. A(C 7,C 33,C 54) 172.77 -0.001987 0.56 173.33 131. A(C 6,C 34,C 55) 175.37 -0.000636 -0.26 175.11 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000000 0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 176.00 0.001963 -0.33 175.68 134. L(C 4,C 36,C 57,C 58, 2) 180.00 -0.000000 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 175.86 0.002300 -0.07 175.78 136. L(C 3,C 37,C 58,C 59, 2) 180.00 -0.000000 0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 175.47 0.000897 -0.33 175.14 138. A(C 2,C 38,C 59) 174.48 0.000559 -0.12 174.36 139. A(C 1,C 39,C 40) 172.55 -0.000470 0.32 172.87 140. A(C 2,C 40,C 39) 172.50 -0.001100 0.41 172.92 141. A(C 1,C 41,C 20) 169.73 -0.002674 0.56 170.29 142. A(C 0,C 42,C 61) 172.18 -0.001723 0.09 172.27 143. L(C 19,C 43,C 22,C 18, 2) 180.00 0.000000 -0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 176.97 -0.000577 0.04 177.01 145. A(C 18,C 44,C 23) 172.14 0.000336 -0.05 172.08 146. A(C 17,C 45,C 24) 173.52 0.000443 0.05 173.56 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000000 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 175.51 -0.000816 0.14 175.65 149. L(C 15,C 47,C 26,C 25, 1) 176.78 0.002850 -0.72 176.07 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000000 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 -0.000000 0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 176.68 0.001636 -0.27 176.41 153. A(C 13,C 49,C 28) 174.57 -0.000720 0.54 175.11 154. A(C 12,C 50,C 29) 170.38 0.002346 0.17 170.55 155. A(C 11,C 51,C 30) 172.13 -0.007823 0.53 172.67 156. A(C 10,C 52,C 60) 174.80 -0.006664 0.23 175.03 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000000 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 173.95 0.004828 -0.21 173.74 159. A(C 8,C 54,C 33) 172.66 -0.000894 0.46 173.12 160. A(C 7,C 55,C 34) 174.69 -0.000121 -0.10 174.59 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000000 -0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 175.34 0.001388 -0.44 174.90 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000000 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 175.84 0.002369 -0.09 175.75 165. L(C 4,C 58,C 37,C 36, 2) 180.00 -0.000000 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 176.11 0.001601 -0.24 175.87 167. A(C 3,C 59,C 38) 175.31 -0.000466 -0.20 175.11 168. L(C 31,C 60,C 52,C 9, 2) 180.00 0.000000 0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 180.22 0.001358 -0.64 179.59 170. L(C 21,C 61,C 42,C 19, 2) 180.00 0.000000 0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 179.52 0.003299 -0.62 178.90 172. D(C 35,C 5,C 4,C 58) -0.00 -0.000000 0.00 0.00 173. D(C 25,C 15,C 14,C 48) -0.00 -0.000000 0.00 0.00 174. D(C 61,C 21,C 19,C 43) -0.00 -0.000000 0.00 0.00 175. D(C 18,C 22,C 19,C 21) -0.00 -0.000000 0.00 0.00 176. D(C 45,C 24,C 16,C 46) -0.00 -0.000000 0.00 0.00 177. D(C 15,C 25,C 16,C 24) -0.00 -0.000000 0.00 0.00 178. D(C 13,C 27,C 14,C 26) 0.00 0.000000 -0.00 -0.00 179. D(C 60,C 31,C 9,C 53) 0.00 0.000000 -0.00 -0.00 180. D(C 8,C 32,C 9,C 31) -0.00 -0.000000 0.00 0.00 181. D(C 55,C 34,C 6,C 56) -0.00 -0.000000 0.00 0.00 182. D(C 5,C 35,C 6,C 34) -0.00 -0.000000 0.00 0.00 183. D(C 3,C 37,C 4,C 36) 0.00 0.000000 -0.00 -0.00 184. D(C 2,C 40,C 39,C 1) 0.00 0.000000 -0.00 0.00 185. D(C 39,C 40,C 38,C 59) 0.00 0.000000 -0.00 -0.00 186. D(C 1,C 41,C 0,C 42) 0.00 0.000000 -0.00 -0.00 187. D(C 20,C 41,C 39,C 40) 0.00 0.000000 -0.00 -0.00 188. D(C 0,C 42,C 21,C 19) 0.00 -0.000000 0.00 0.00 189. D(C 61,C 42,C 0,C 20) 0.00 0.000000 -0.00 -0.00 190. D(C 18,C 44,C 23,C 17) -0.00 -0.000000 0.00 -0.00 191. D(C 23,C 44,C 22,C 43) -0.00 -0.000000 0.00 0.00 192. D(C 17,C 45,C 24,C 16) -0.00 -0.000000 0.00 -0.00 193. D(C 24,C 45,C 23,C 44) -0.00 -0.000000 0.00 0.00 194. D(C 16,C 46,C 15,C 47) -0.00 -0.000000 0.00 0.00 195. D(C 14,C 48,C 13,C 49) 0.00 0.000000 -0.00 -0.00 196. D(C 13,C 49,C 28,C 12) 0.00 0.000000 -0.00 -0.00 197. D(C 28,C 49,C 13,C 27) 0.00 0.000000 -0.00 0.00 198. D(C 12,C 50,C 29,C 11) 0.00 0.000000 -0.00 0.00 199. D(C 29,C 50,C 28,C 49) 0.00 0.000000 -0.00 -0.00 200. D(C 30,C 51,C 29,C 50) 0.00 0.000000 -0.00 -0.00 201. D(C 11,C 51,C 10,C 52) 0.00 0.000000 -0.00 -0.00 202. D(C 60,C 52,C 10,C 30) 0.00 0.000000 -0.00 -0.00 203. D(C 10,C 52,C 31,C 9) 0.00 0.000000 -0.00 -0.00 204. D(C 8,C 54,C 33,C 7) -0.00 -0.000000 0.00 -0.00 205. D(C 33,C 54,C 32,C 53) -0.00 -0.000000 0.00 0.00 206. D(C 7,C 55,C 34,C 6) -0.00 -0.000000 0.00 0.00 207. D(C 34,C 55,C 33,C 54) -0.00 -0.000000 0.00 0.00 208. D(C 6,C 56,C 5,C 57) -0.00 -0.000000 0.00 0.00 209. D(C 4,C 58,C 3,C 59) 0.00 0.000000 -0.00 -0.00 210. D(C 3,C 59,C 38,C 2) 0.00 0.000000 -0.00 0.00 211. D(C 38,C 59,C 3,C 37) 0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.165 %) Internal coordinates : 0.000 s ( 0.373 %) B/P matrices and projection : 0.011 s (58.528 %) Hessian update/contruction : 0.001 s ( 4.344 %) Making the step : 0.004 s (22.312 %) Converting the step to Cartesian: 0.001 s ( 3.465 %) Storing new data : 0.000 s ( 0.225 %) Checking convergence : 0.000 s ( 0.527 %) Final printing : 0.002 s (10.055 %) Total time : 0.018 s Time for energy+gradient : 111.603 s Time for complete geometry iter : 121.571 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.351632 2.578289 -0.000000 C 11.083482 6.162275 -0.000000 C 8.696274 9.131555 0.000000 C 5.543147 11.265502 0.000000 C 1.904673 12.457204 0.000000 C -1.905432 12.472650 0.000000 C -5.545586 11.288685 0.000000 C -8.685896 9.131740 -0.000000 C -11.100232 6.179233 -0.000000 C -12.381704 2.602446 -0.000000 C -12.066566 -2.496646 -0.000000 C -11.026545 -6.189951 -0.000000 C -8.799815 -9.273652 0.000000 C -5.588958 -11.327210 0.000000 C -1.920095 -12.449444 0.000000 C 1.894470 -12.402274 0.000000 C 5.562665 -11.275035 0.000000 C 8.773015 -9.221467 -0.000000 C 11.008808 -6.142006 -0.000000 C 12.172594 -2.505376 -0.000000 C 12.072200 3.817760 -0.000000 C 12.377304 -1.245216 -0.000000 C 11.525236 -4.984121 -0.000000 C 9.683877 -8.317794 -0.000000 C 6.685983 -10.700308 0.000000 C 3.146135 -12.102152 0.000000 C -0.663112 -12.532953 0.000000 C -4.379868 -11.796530 0.000000 C -7.809815 -10.057891 0.000000 C -10.467944 -7.359749 -0.000000 C -11.800300 -3.747176 -0.000000 C -12.464210 1.324442 -0.000000 C -11.705548 5.066226 -0.000000 C -9.608172 8.242009 -0.000000 C -6.644378 10.668972 0.000000 C -3.156126 12.174181 0.000000 C 0.649384 12.555279 0.000000 C 4.350321 11.765479 0.000000 C 7.722340 9.933755 0.000000 C 10.408012 7.256247 -0.000000 C 9.616284 8.240212 -0.000000 C 11.673527 5.041196 -0.000000 C 12.482955 1.307867 -0.000000 C 11.883304 -3.745298 -0.000000 C 10.415618 -7.285769 -0.000000 C 7.785386 -10.009388 0.000000 C 4.352301 -11.740459 0.000000 C 0.639240 -12.510394 0.000000 C -3.173709 -12.158021 0.000000 C -6.710128 -10.749335 0.000000 C -9.719255 -8.377986 0.000000 C -11.488070 -5.005757 -0.000000 C -12.275889 -1.235066 -0.000000 C -12.113061 3.844054 -0.000000 C -10.409344 7.265027 -0.000000 C -7.715014 9.938426 0.000000 C -4.353709 11.790862 0.000000 C -0.649409 12.560815 0.000000 C 3.153625 12.151588 0.000000 C 6.646611 10.654950 0.000000 C -12.374829 0.044645 -0.000000 C 12.442317 0.030857 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.341202 4.872259 -0.000000 1 C 6.0000 0 12.011 20.944746 11.645012 -0.000000 2 C 6.0000 0 12.011 16.433577 17.256137 0.000000 3 C 6.0000 0 12.011 10.475029 21.288713 0.000000 4 C 6.0000 0 12.011 3.599310 23.540703 0.000000 5 C 6.0000 0 12.011 -3.600745 23.569892 0.000000 6 C 6.0000 0 12.011 -10.479639 21.332522 0.000000 7 C 6.0000 0 12.011 -16.413964 17.256487 -0.000000 8 C 6.0000 0 12.011 -20.976399 11.677059 -0.000000 9 C 6.0000 0 12.011 -23.398029 4.917911 -0.000000 10 C 6.0000 0 12.011 -22.802505 -4.717978 -0.000000 11 C 6.0000 0 12.011 -20.837150 -11.697312 -0.000000 12 C 6.0000 0 12.011 -16.629241 -17.524663 0.000000 13 C 6.0000 0 12.011 -10.561601 -21.405324 0.000000 14 C 6.0000 0 12.011 -3.628454 -23.526039 0.000000 15 C 6.0000 0 12.011 3.580029 -23.436902 0.000000 16 C 6.0000 0 12.011 10.511914 -21.306728 0.000000 17 C 6.0000 0 12.011 16.578596 -17.426048 -0.000000 18 C 6.0000 0 12.011 20.803632 -11.606709 -0.000000 19 C 6.0000 0 12.011 23.002869 -4.734475 -0.000000 20 C 6.0000 0 12.011 22.813153 7.214520 -0.000000 21 C 6.0000 0 12.011 23.389714 -2.353118 -0.000000 22 C 6.0000 0 12.011 21.779540 -9.418624 -0.000000 23 C 6.0000 0 12.011 18.299876 -15.718352 -0.000000 24 C 6.0000 0 12.011 12.634677 -20.220653 0.000000 25 C 6.0000 0 12.011 5.945333 -22.869753 0.000000 26 C 6.0000 0 12.011 -1.253100 -23.683849 0.000000 27 C 6.0000 0 12.011 -8.276751 -22.292211 0.000000 28 C 6.0000 0 12.011 -14.758411 -19.006660 0.000000 29 C 6.0000 0 12.011 -19.781547 -13.907910 -0.000000 30 C 6.0000 0 12.011 -22.299336 -7.081137 -0.000000 31 C 6.0000 0 12.011 -23.553943 2.502833 -0.000000 32 C 6.0000 0 12.011 -22.120280 9.573780 -0.000000 33 C 6.0000 0 12.011 -18.156815 15.575140 -0.000000 34 C 6.0000 0 12.011 -12.556055 20.161436 0.000000 35 C 6.0000 0 12.011 -5.964214 23.005868 0.000000 36 C 6.0000 0 12.011 1.227157 23.726039 0.000000 37 C 6.0000 0 12.011 8.220915 22.233534 0.000000 38 C 6.0000 0 12.011 14.593108 18.772077 0.000000 39 C 6.0000 0 12.011 19.668293 13.712319 -0.000000 40 C 6.0000 0 12.011 18.172142 15.571744 -0.000000 41 C 6.0000 0 12.011 22.059770 9.526480 -0.000000 42 C 6.0000 0 12.011 23.589366 2.471510 -0.000000 43 C 6.0000 0 12.011 22.456190 -7.077587 -0.000000 44 C 6.0000 0 12.011 19.682665 -13.768108 -0.000000 45 C 6.0000 0 12.011 14.712248 -18.915002 0.000000 46 C 6.0000 0 12.011 8.224656 -22.186253 0.000000 47 C 6.0000 0 12.011 1.207989 -23.641219 0.000000 48 C 6.0000 0 12.011 -5.997441 -22.975330 0.000000 49 C 6.0000 0 12.011 -12.680305 -20.313299 0.000000 50 C 6.0000 0 12.011 -18.366730 -15.832099 0.000000 51 C 6.0000 0 12.011 -21.709306 -9.459510 -0.000000 52 C 6.0000 0 12.011 -23.198069 -2.333937 -0.000000 53 C 6.0000 0 12.011 -22.890369 7.264210 -0.000000 54 C 6.0000 0 12.011 -19.670810 13.728912 -0.000000 55 C 6.0000 0 12.011 -14.579263 18.780903 0.000000 56 C 6.0000 0 12.011 -8.227317 22.281500 0.000000 57 C 6.0000 0 12.011 -1.227205 23.736500 0.000000 58 C 6.0000 0 12.011 5.959488 22.963174 0.000000 59 C 6.0000 0 12.011 12.560274 20.134937 0.000000 60 C 6.0000 0 12.011 -23.385037 0.084367 -0.000000 61 C 6.0000 0 12.011 23.512572 0.058312 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.801731719297 0.00000000 0.00000000 C 2 1 0 3.809905728686 160.68751992 0.00000000 C 3 2 1 3.807354203494 162.88721561 0.00000000 C 4 3 2 3.828660810698 164.04603894 0.00000000 C 5 4 3 3.810136226015 162.09721127 0.00000000 C 6 5 4 3.827857813612 161.75053762 0.00000000 C 7 6 5 3.809718409333 163.53366872 0.00000000 C 8 7 6 3.813963344819 163.75722760 0.00000000 C 9 8 7 3.799417539076 160.43759495 0.00000000 C 10 9 8 5.108821441069 156.75215602 0.00000000 C 11 10 9 3.836944333578 167.80951900 0.00000000 C 12 11 10 3.803621984869 159.89410606 0.00000000 C 13 12 11 3.811390859861 158.43454535 0.00000000 C 14 13 12 3.836660822069 164.40622458 0.00000000 C 15 14 13 3.814856527909 162.28368036 0.00000000 C 16 15 14 3.837489963493 163.62622708 0.00000000 C 17 16 15 3.810968909971 164.47637090 0.00000000 C 18 17 16 3.805502961460 158.58678380 0.00000000 C 19 18 17 3.818307450776 161.76467739 0.00000000 C 1 2 3 1.270578905126 6.78109429 179.99999915 C 20 19 18 1.276678964107 171.48135554 0.00000000 C 19 18 17 1.267830764959 168.05643655 0.00000000 C 18 17 16 1.283080743896 167.83286505 0.00000000 C 17 16 15 1.261805509134 169.98646871 0.00000000 C 16 15 14 1.287143613141 167.22474699 0.00000000 C 15 14 13 1.259754455873 166.79307475 0.00000000 C 14 13 12 1.296981735012 168.61258587 0.00000000 C 13 12 11 1.262985416282 164.21778360 0.00000000 C 12 11 10 1.296326665845 170.20164506 0.00000000 C 11 10 9 1.278562959786 171.51650996 0.00000000 C 10 9 8 1.280664749815 163.98249944 0.00000000 C 9 8 7 1.266961594799 169.26612572 0.00000000 C 8 7 6 1.281489259522 170.51253562 0.00000000 C 7 6 5 1.261502088841 168.59444241 0.00000000 C 6 5 4 1.285814441507 166.34554656 0.00000000 C 5 4 3 1.259114642361 166.33237925 0.00000000 C 4 3 2 1.293371529065 168.65215425 0.00000000 C 3 2 1 1.261773913762 168.27546232 0.00000000 C 2 1 21 1.285703400069 167.79257941 179.99999915 C 40 2 21 1.262941859137 172.87189624 0.00000000 C 2 1 21 1.266874664066 8.27298030 0.00000000 C 1 2 3 1.277191333654 166.41594560 0.00000000 C 20 19 18 1.273221734552 4.61266684 180.00000085 C 24 18 25 1.265116184250 170.11093185 0.00000000 C 18 17 16 1.263419765876 5.97666980 180.00000085 C 26 16 27 1.259229241848 176.79130678 0.00000000 C 16 15 14 1.259877389580 4.21460020 179.99999915 C 28 14 29 1.259164177843 175.46948240 0.00000000 C 14 13 12 1.261332899641 5.33408524 179.99999915 C 30 12 31 1.263860020841 169.19908137 0.00000000 C 12 11 31 1.270952260169 5.56571869 0.00000000 C 11 10 9 1.278827476760 5.88424802 179.99999915 C 10 9 8 1.270338032097 7.50260873 180.00000121 C 34 8 35 1.263475556503 173.32436994 0.00000000 C 8 7 6 1.262281143098 5.23900104 180.00000000 C 36 6 37 1.257433090521 175.67350472 0.00000000 C 6 5 4 1.259113688423 4.24751026 180.00000000 C 38 4 39 1.257442178483 175.14091469 0.00000000 C 4 3 2 1.261113566134 5.13305101 179.99999879 C 32 10 9 1.282914176092 172.31113106 0.00000000 C 43 1 21 1.277655487587 172.27566198 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.184231784113 0.00000000 0.00000000 C 2 1 0 7.199678423274 160.68751992 0.00000000 C 3 2 1 7.194856739437 162.88721561 0.00000000 C 4 3 2 7.235120391895 164.04603894 0.00000000 C 5 4 3 7.200114000101 162.09721127 0.00000000 C 6 5 4 7.233602947317 161.75053762 0.00000000 C 7 6 5 7.199324440997 163.53366872 0.00000000 C 8 7 6 7.207346206522 163.75722760 0.00000000 C 9 8 7 7.179858617271 160.43759495 0.00000000 C 10 9 8 9.654273390725 156.75215602 0.00000000 C 11 10 9 7.250773981563 167.80951900 0.00000000 C 12 11 10 7.187803868365 159.89410606 0.00000000 C 13 12 11 7.202484914467 158.43454535 0.00000000 C 14 13 12 7.250238222455 164.40622458 0.00000000 C 15 14 13 7.209034077950 162.28368036 0.00000000 C 16 15 14 7.251805072673 163.62622708 0.00000000 C 17 16 15 7.201687544734 164.47637090 0.00000000 C 18 17 16 7.191358398986 158.58678380 0.00000000 C 19 18 17 7.215555377077 161.76467739 0.00000000 C 1 2 3 2.401046162226 6.78109429 179.99999915 C 20 19 18 2.412573603100 171.48135554 0.00000000 C 19 18 17 2.395852929933 168.05643655 0.00000000 C 18 17 16 2.424671213671 167.83286505 0.00000000 C 17 16 15 2.384466846535 169.98646871 0.00000000 C 16 15 14 2.432348923862 167.22474699 0.00000000 C 15 14 13 2.380590917587 166.79307475 0.00000000 C 14 13 12 2.450940279870 168.61258587 0.00000000 C 13 12 11 2.386696547910 164.21778360 0.00000000 C 12 11 10 2.449702378545 170.20164506 0.00000000 C 11 10 9 2.416133838971 171.51650996 0.00000000 C 10 9 8 2.420105646518 163.98249944 0.00000000 C 9 8 7 2.394210436367 169.26612572 0.00000000 C 8 7 6 2.421663744057 170.51253562 0.00000000 C 7 6 5 2.383893465279 168.59444241 0.00000000 C 6 5 4 2.429837153490 166.34554656 0.00000000 C 5 4 3 2.379381845273 166.33237925 0.00000000 C 4 3 2 2.444117979344 168.65215425 0.00000000 C 3 2 1 2.384407139936 168.27546232 0.00000000 C 2 1 21 2.429627315581 167.79257941 179.99999915 C 40 2 21 2.386614236835 172.87189624 0.00000000 C 2 1 21 2.394046161089 8.27298030 0.00000000 C 1 2 3 2.413541841224 166.41594560 0.00000000 C 20 19 18 2.406040386059 4.61266684 180.00000085 C 24 18 25 2.390723115824 170.11093185 0.00000000 C 18 17 16 2.387517349689 5.97666980 180.00000085 C 26 16 27 2.379598406918 176.79130678 0.00000000 C 16 15 14 2.380823228626 4.21460020 179.99999915 C 28 14 29 2.379475453768 175.46948240 0.00000000 C 14 13 12 2.383573744025 5.33408524 179.99999915 C 30 12 31 2.388349311002 169.19908137 0.00000000 C 12 11 31 2.401751701008 5.56571869 0.00000000 C 11 10 9 2.416633703610 5.88424802 179.99999915 C 10 9 8 2.400590978168 7.50260873 180.00000121 C 34 8 35 2.387622778695 173.32436994 0.00000000 C 8 7 6 2.385365664468 5.23900104 180.00000000 C 36 6 37 2.376204172816 175.67350472 0.00000000 C 6 5 4 2.379380042592 4.24751026 180.00000000 C 38 4 39 2.376221346575 175.14091469 0.00000000 C 4 3 2 2.383159263766 5.13305101 179.99999879 C 32 10 9 2.424356446139 172.31113106 0.00000000 C 43 1 21 2.414418965040 172.27566198 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28163 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69580 la=0 lb=0: 7953 shell pairs la=1 lb=0: 11342 shell pairs la=1 lb=1: 3908 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.91 MB left = 7452.09 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3933.279767442712 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.360e-08 Time for diagonalization ... 0.180 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.030e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.226 sec Total time needed ... 0.430 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 ... 1.0000e-11 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 ... 375850 Total number of batches ... 5891 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 10.1 sec Maximum memory used throughout the entire GUESS-calculation: 95.8 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 -2360.3685360955605574 0.00e+00 4.32e-03 1.28e-02 2.29e-02 0.700 2.2 Warning: op=0 Small HOMO/LUMO gap ( 0.020) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3746198578437543 -6.08e-03 3.62e-03 1.12e-02 1.62e-02 0.700 2.7 ***Turning on AO-DIIS*** 3 -2360.3792508713422649 -4.63e-03 3.03e-03 8.94e-03 1.13e-02 0.700 2.0 4 -2360.3824130996299573 -3.16e-03 7.55e-03 2.17e-02 7.93e-03 0.000 2.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.3899196052752814 -7.51e-03 3.56e-04 1.18e-03 5.73e-04 2.6 *** Restarting incremental Fock matrix formation *** 6 -2360.3900063665378184 -8.68e-05 3.56e-04 8.12e-04 9.33e-04 1.6 7 -2360.3900967905665311 -9.04e-05 5.77e-04 1.56e-03 7.17e-04 2.6 8 -2360.3901551876951999 -5.84e-05 2.61e-04 7.03e-04 4.32e-04 1.5 9 -2360.3901386564293716 1.65e-05 1.78e-04 4.54e-04 5.22e-04 1.6 10 -2360.3901708061066529 -3.21e-05 8.42e-05 3.03e-04 8.49e-05 1.7 11 -2360.3901693221059759 1.48e-06 4.21e-05 1.57e-04 1.23e-04 1.8 12 -2360.3901716719210526 -2.35e-06 3.12e-05 1.14e-04 2.92e-05 1.8 13 -2360.3901715848651293 8.71e-08 1.33e-05 4.29e-05 5.44e-05 1.9 14 -2360.3901717917042333 -2.07e-07 1.61e-05 4.73e-05 1.86e-05 1.9 15 -2360.3901717579674369 3.37e-08 6.58e-06 2.23e-05 1.44e-05 2.0 16 -2360.3901718251318016 -6.72e-08 7.06e-06 1.80e-05 3.14e-06 2.6 17 -2360.3901717980525063 2.71e-08 4.63e-06 1.26e-05 4.04e-06 2.6 18 -2360.3901717634689703 3.46e-08 3.43e-06 9.85e-06 1.53e-06 2.6 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.39017178843278 Eh -64229.48194 eV Components: Nuclear Repulsion : 3933.27976744271200 Eh 107029.98377 eV Electronic Energy : -6293.66993923114478 Eh -171259.46571 eV One Electron Energy: -10987.52616809753090 Eh -298985.78718 eV Two Electron Energy: 4693.85622886638612 Eh 127726.32147 eV Virial components: Potential Energy : -4710.73407937401589 Eh -128185.59113 eV Kinetic Energy : 2350.34390758558311 Eh 63956.10919 eV Virial Ratio : 2.00427438051531 DFT components: N(Alpha) : 186.000002076732 electrons N(Beta) : 186.000002076732 electrons N(Total) : 372.000004153464 electrons E(X) : -321.748567238378 Eh E(C) : -12.133173086196 Eh E(XC) : -333.881740324574 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.4584e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.8458e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.4292e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.7322e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5290e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1243e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 48 sec Finished LeanSCF after 48.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 66.2 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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: 68.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023661526 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225835 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.410607479109 ------------------------- -------------------- ************************************************************ * 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 : 0.000020960 0.000003190 -0.000000000 2 C : 0.000018549 0.000010443 -0.000000000 3 C : 0.000012752 0.000013970 0.000000000 4 C : 0.000008024 0.000016395 0.000000000 5 C : 0.000003704 0.000020537 0.000000000 6 C : -0.000003622 0.000020949 0.000000000 7 C : -0.000008382 0.000016822 0.000000000 8 C : -0.000012180 0.000013239 -0.000000000 9 C : -0.000018760 0.000010948 -0.000000000 10 C : -0.000023274 0.000002949 -0.000000000 11 C : -0.000010894 -0.000001984 -0.000000000 12 C : -0.000019933 -0.000008671 -0.000000000 13 C : -0.000015971 -0.000017418 0.000000000 14 C : -0.000007457 -0.000016432 0.000000000 15 C : -0.000003332 -0.000020183 0.000000000 16 C : 0.000003476 -0.000018782 0.000000000 17 C : 0.000007262 -0.000016394 0.000000000 18 C : 0.000015877 -0.000017188 0.000000000 19 C : 0.000018042 -0.000008496 -0.000000000 20 C : 0.000014376 -0.000002762 -0.000000000 21 C : 0.000021234 0.000005738 -0.000000000 22 C : 0.000015284 -0.000002015 -0.000000000 23 C : 0.000017875 -0.000006105 -0.000000000 24 C : 0.000019307 -0.000016348 -0.000000000 25 C : 0.000009197 -0.000016790 0.000000000 26 C : 0.000004086 -0.000016031 0.000000000 27 C : -0.000001091 -0.000019042 0.000000000 28 C : -0.000005806 -0.000016362 0.000000000 29 C : -0.000012040 -0.000017418 0.000000000 30 C : -0.000022627 -0.000013901 -0.000000000 31 C : -0.000012657 -0.000002525 -0.000000000 32 C : -0.000019752 0.000000150 -0.000000000 33 C : -0.000023083 0.000009465 -0.000000000 34 C : -0.000014479 0.000013482 -0.000000000 35 C : -0.000009384 0.000015194 0.000000000 36 C : -0.000004859 0.000018615 0.000000000 37 C : 0.000001397 0.000019362 0.000000000 38 C : 0.000006352 0.000016974 0.000000000 39 C : 0.000010945 0.000014782 0.000000000 40 C : 0.000017340 0.000012776 -0.000000000 41 C : 0.000015249 0.000013997 -0.000000000 42 C : 0.000021767 0.000008849 -0.000000000 43 C : 0.000019307 0.000000892 -0.000000000 44 C : 0.000014934 -0.000003826 -0.000000000 45 C : 0.000019864 -0.000012782 -0.000000000 46 C : 0.000012352 -0.000017611 0.000000000 47 C : 0.000005462 -0.000015707 0.000000000 48 C : 0.000001448 -0.000018253 0.000000000 49 C : -0.000004297 -0.000017263 0.000000000 50 C : -0.000009082 -0.000016497 0.000000000 51 C : -0.000020414 -0.000016981 0.000000000 52 C : -0.000017740 -0.000005061 -0.000000000 53 C : -0.000012020 -0.000002090 -0.000000000 54 C : -0.000023485 0.000006033 -0.000000000 55 C : -0.000016800 0.000012770 -0.000000000 56 C : -0.000010756 0.000014216 0.000000000 57 C : -0.000006645 0.000017590 0.000000000 58 C : -0.000001232 0.000019510 0.000000000 59 C : 0.000004742 0.000018014 0.000000000 60 C : 0.000009228 0.000015290 0.000000000 61 C : -0.000013293 -0.000001434 -0.000000000 62 C : 0.000014956 -0.000000786 -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 ... 0.0001552847 RMS gradient ... 0.0000113860 MAX gradient ... 0.0000234848 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000403943 0.001432292 -0.000000000 2 C : 0.002203276 -0.010596546 -0.000000000 3 C : -0.004159861 0.001320779 0.000000000 4 C : 0.014667810 -0.005606126 -0.000000000 5 C : -0.006373605 0.004763350 0.000000000 6 C : 0.006387779 0.004695378 0.000000000 7 C : -0.014030731 -0.005062203 -0.000000000 8 C : 0.003873093 0.001067949 0.000000000 9 C : -0.002843623 -0.011328076 -0.000000000 10 C : -0.001389356 0.006254618 -0.000000000 11 C : -0.001207396 0.007781467 -0.000000000 12 C : -0.003268333 0.013804939 -0.000000000 13 C : 0.003367302 -0.000233307 0.000000000 14 C : -0.016604210 0.005652018 -0.000000000 15 C : 0.005126682 -0.004827219 0.000000000 16 C : -0.005184907 -0.004657321 0.000000000 17 C : 0.016357282 0.005453573 -0.000000000 18 C : -0.002941566 -0.000676013 -0.000000000 19 C : 0.001841259 0.011789544 -0.000000000 20 C : 0.000329914 0.003311423 -0.000000000 21 C : 0.001209353 -0.011081124 -0.000000000 22 C : 0.001955887 -0.005546503 -0.000000000 23 C : -0.001445135 -0.015964470 0.000000000 24 C : 0.004072750 0.001202557 -0.000000000 25 C : -0.018246394 -0.010412669 0.000000000 26 C : 0.005926788 0.004375570 -0.000000000 27 C : -0.026995496 0.001675457 0.000000000 28 C : 0.019649759 -0.005968494 0.000000000 29 C : -0.017783715 0.011912168 -0.000000000 30 C : 0.008401799 -0.022523537 0.000000000 31 C : -0.000776899 0.011773122 -0.000000000 32 C : -0.003107013 0.008207657 -0.000000000 33 C : 0.002220251 0.015352192 -0.000000000 34 C : -0.003676476 -0.003009962 -0.000000000 35 C : 0.017134266 0.010631277 0.000000000 36 C : -0.008440731 -0.005057754 -0.000000000 37 C : 0.025140121 -0.003125045 -0.000000000 38 C : -0.019833834 0.006307801 0.000000000 39 C : 0.017078528 -0.012346981 -0.000000000 40 C : -0.007691936 0.012115557 0.000000000 41 C : 0.003977243 -0.003481646 -0.000000000 42 C : -0.001595556 0.014357382 0.000000000 43 C : 0.002503666 0.004810400 -0.000000000 44 C : 0.000866873 0.010796602 -0.000000000 45 C : -0.006133889 -0.012456673 0.000000000 46 C : 0.017536229 0.011925350 -0.000000000 47 C : -0.019758095 -0.006022537 0.000000000 48 C : 0.026633301 0.003325747 -0.000000000 49 C : -0.005472276 0.004360095 -0.000000000 50 C : 0.018703993 -0.010630906 0.000000000 51 C : -0.003789839 0.002477629 -0.000000000 52 C : 0.001456418 -0.018705677 0.000000000 53 C : -0.001408149 -0.010178359 -0.000000000 54 C : -0.001918514 -0.012589874 0.000000000 55 C : 0.007979347 0.012318148 0.000000000 56 C : -0.017237201 -0.012590257 -0.000000000 57 C : 0.019715618 0.006253117 0.000000000 58 C : -0.025169711 -0.002908477 -0.000000000 59 C : 0.008471245 -0.005097260 -0.000000000 60 C : -0.016759869 0.010142763 0.000000000 61 C : 0.004388209 0.000676411 0.000000000 62 C : -0.004335665 0.000360684 0.000000000 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000001 0.0000000004 0.0001708479 Norm of the Cartesian gradient ... 0.1161046107 RMS gradient ... 0.0085132031 MAX gradient ... 0.0269954964 ------- TIMINGS ------- Total SCF gradient time .... 1.347 sec Densities .... 0.040 sec ( 3.0%) One electron gradient .... 0.088 sec ( 6.5%) RI-J Coulomb gradient .... 0.405 sec ( 30.1%) XC gradient .... 0.665 sec ( 49.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.5 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.410607479 Eh Current gradient norm .... 0.116104611 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 .... 0.972858391 Lowest eigenvalues of augmented Hessian: -0.006624321 0.009999984 0.009999986 0.009999996 0.009999997 Length of the computed step .... 0.237857102 The final length of the internal step .... 0.237857102 Converting the step to Cartesian space: Initial RMS(Int)= 0.0163747582 Transforming coordinates: Iter 0: RMS(Cart)= 0.0322716970 RMS(Int)= 0.0163606426 done Storing new coordinates .... done The predicted energy change is .... -0.003499549 Previously predicted energy change .... -0.014030227 Actually observed energy change .... -0.015219632 Ratio of predicted to observed change .... 1.084774499 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0152196324 0.0000050000 NO RMS gradient 0.0045773906 0.0001000000 NO MAX gradient 0.0181129115 0.0003000000 NO RMS step 0.0163747582 0.0020000000 NO MAX step 0.1425682016 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0754 Max(Angles) 0.86 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 3,C 0) 11.0374 -0.000924 0.0167 11.0540 2. B(C 6,C 0) 19.9043 -0.001115 0.0126 19.9169 3. B(C 6,C 3) 11.0888 -0.000863 0.0061 11.0949 4. B(C 9,C 3) 19.9085 -0.001133 0.0144 19.9229 5. B(C 9,C 6) 11.0537 -0.001463 0.0236 11.0773 6. B(C 9,C 0) 24.7333 0.000266 -0.0054 24.7280 7. B(C 20,C 0) 1.2706 -0.001646 0.0030 1.2736 8. B(C 21,C 19) 1.2767 -0.003885 -0.0018 1.2748 9. B(C 22,C 18) 1.2678 -0.005389 0.0022 1.2700 10. B(C 23,C 3) 20.0163 0.000166 -0.0050 20.0113 11. B(C 23,C 6) 24.8264 0.000063 -0.0082 24.8182 12. B(C 23,C 17) 1.2831 -0.003794 -0.0032 1.2799 13. B(C 23,C 9) 24.6199 0.001964 -0.0338 24.5862 14. B(C 23,C 0) 11.2179 0.001165 -0.0216 11.1963 15. B(C 24,C 16) 1.2618 -0.006276 0.0035 1.2653 16. B(C 25,C 15) 1.2871 -0.002898 -0.0050 1.2821 17. B(C 26,C 23) 11.1726 0.000300 -0.0079 11.1647 18. B(C 26,C 0) 19.9432 0.000721 -0.0170 19.9262 19. B(C 26,C 3) 24.5944 -0.000339 -0.0008 24.5936 20. B(C 26,C 6) 24.3168 -0.000221 -0.0041 24.3127 21. B(C 26,C 14) 1.2598 -0.008373 0.0063 1.2661 22. B(C 26,C 9) 19.1417 0.002201 -0.0382 19.1035 23. B(C 27,C 13) 1.2970 0.011608 -0.0110 1.2860 24. B(C 28,C 12) 1.2630 -0.005745 0.0050 1.2680 25. B(C 29,C 23) 20.1746 -0.000086 -0.0056 20.1690 26. B(C 29,C 3) 24.5612 0.001151 -0.0224 24.5389 27. B(C 29,C 11) 1.2963 0.008418 -0.0135 1.2829 28. B(C 29,C 26) 11.0859 -0.001502 0.0166 11.1025 29. B(C 29,C 0) 24.8897 0.000890 -0.0192 24.8705 30. B(C 29,C 9) 10.1443 0.004968 -0.0754 10.0689 31. B(C 29,C 6) 19.2871 0.002262 -0.0361 19.2510 32. B(C 30,C 10) 1.2786 0.001035 -0.0021 1.2765 33. B(C 31,C 9) 1.2807 -0.005500 -0.0054 1.2752 34. B(C 32,C 8) 1.2670 -0.005054 0.0030 1.2700 35. B(C 33,C 7) 1.2815 -0.003839 -0.0023 1.2792 36. B(C 34,C 6) 1.2615 -0.006297 0.0041 1.2656 37. B(C 35,C 5) 1.2858 -0.001063 -0.0044 1.2814 38. B(C 36,C 4) 1.2591 -0.008075 0.0072 1.2664 39. B(C 37,C 3) 1.2934 0.010236 -0.0087 1.2847 40. B(C 38,C 2) 1.2618 -0.007258 0.0063 1.2680 41. B(C 39,C 1) 1.2857 0.005835 -0.0066 1.2791 42. B(C 40,C 39) 1.2629 -0.008615 0.0075 1.2704 43. B(C 40,C 2) 1.2810 -0.003304 -0.0020 1.2790 44. B(C 41,C 20) 1.2868 0.009331 -0.0032 1.2835 45. B(C 41,C 1) 1.2669 -0.004502 0.0031 1.2700 46. B(C 42,C 0) 1.2772 -0.003531 -0.0022 1.2750 47. B(C 43,C 22) 1.2895 0.010105 -0.0046 1.2849 48. B(C 43,C 19) 1.2732 -0.000533 0.0013 1.2745 49. B(C 44,C 23) 1.2651 -0.007892 0.0066 1.2717 50. B(C 44,C 18) 1.2884 0.006060 -0.0082 1.2802 51. B(C 45,C 24) 1.2985 0.014790 -0.0059 1.2926 52. B(C 45,C 17) 1.2634 -0.006419 0.0052 1.2686 53. B(C 46,C 25) 1.2592 -0.009703 0.0073 1.2665 54. B(C 46,C 16) 1.2968 0.010920 -0.0108 1.2860 55. B(C 47,C 26) 1.3025 0.018113 -0.0080 1.2946 56. B(C 47,C 15) 1.2599 -0.008761 0.0064 1.2663 57. B(C 48,C 27) 1.2592 -0.008901 0.0071 1.2662 58. B(C 48,C 14) 1.2870 -0.002569 -0.0049 1.2821 59. B(C 49,C 28) 1.2990 0.015673 -0.0061 1.2929 60. B(C 49,C 13) 1.2613 -0.005890 0.0034 1.2648 61. B(C 50,C 29) 1.2639 -0.007570 0.0068 1.2707 62. B(C 50,C 12) 1.2836 -0.003128 -0.0035 1.2800 63. B(C 51,C 30) 1.2967 0.012662 -0.0082 1.2885 64. B(C 51,C 11) 1.2710 -0.005620 -0.0016 1.2694 65. B(C 52,C 10) 1.2788 -0.006858 -0.0042 1.2746 66. B(C 53,C 32) 1.2883 0.009922 -0.0038 1.2845 67. B(C 53,C 9) 1.2703 -0.002677 0.0032 1.2735 68. B(C 54,C 33) 1.2635 -0.008594 0.0072 1.2707 69. B(C 54,C 8) 1.2870 0.006185 -0.0074 1.2796 70. B(C 55,C 34) 1.2961 0.013926 -0.0054 1.2908 71. B(C 55,C 7) 1.2623 -0.007412 0.0059 1.2682 72. B(C 56,C 35) 1.2574 -0.010488 0.0082 1.2657 73. B(C 56,C 6) 1.2933 0.010137 -0.0086 1.2847 74. B(C 57,C 36) 1.2988 0.017280 -0.0066 1.2922 75. B(C 57,C 5) 1.2591 -0.008079 0.0072 1.2664 76. B(C 58,C 37) 1.2574 -0.010518 0.0083 1.2657 77. B(C 58,C 4) 1.2858 -0.001039 -0.0044 1.2814 78. B(C 59,C 38) 1.2951 0.013808 -0.0049 1.2902 79. B(C 59,C 3) 1.2611 -0.005845 0.0044 1.2655 80. B(C 60,C 52) 1.2835 0.003161 -0.0051 1.2785 81. B(C 60,C 31) 1.2829 0.002809 -0.0049 1.2780 82. B(C 61,C 42) 1.2777 0.001324 -0.0011 1.2766 83. B(C 61,C 21) 1.2777 0.001508 -0.0012 1.2765 84. A(C 20,C 0,C 42) 173.20 -0.000828 0.06 173.25 85. L(C 39,C 1,C 41,C 20, 1) 176.07 0.002410 -0.27 175.80 86. L(C 39,C 1,C 41,C 20, 2) 180.00 0.000000 -0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000000 -0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 175.38 0.001503 -0.21 175.17 89. A(C 37,C 3,C 59) 173.79 -0.001823 -0.03 173.76 90. A(C 36,C 4,C 58) 170.72 -0.003567 0.75 171.46 91. A(C 35,C 5,C 57) 170.59 -0.003526 0.72 171.31 92. A(C 34,C 6,C 56) 173.42 -0.001696 -0.10 173.32 93. L(C 33,C 7,C 55,C 54, 2) 180.00 0.000000 -0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 175.75 0.001344 -0.22 175.54 95. L(C 32,C 8,C 54,C 53, 2) 180.00 0.000000 -0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 176.07 0.002616 -0.13 175.95 97. A(C 31,C 9,C 53) 171.49 0.000691 0.33 171.82 98. A(C 30,C 10,C 52) 177.40 -0.000820 -0.59 176.81 99. L(C 29,C 11,C 51,C 30, 1) 175.77 0.001020 -0.27 175.50 100. L(C 29,C 11,C 51,C 30, 2) 180.00 -0.000000 0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.14 0.001926 0.09 174.22 102. L(C 28,C 12,C 50,C 29, 2) 180.00 -0.000000 0.00 180.00 103. A(C 27,C 13,C 49) 173.95 0.000039 0.26 174.21 104. A(C 26,C 14,C 48) 170.71 -0.004177 0.55 171.27 105. A(C 25,C 15,C 47) 171.44 -0.004586 0.58 172.02 106. A(C 24,C 16,C 46) 173.94 -0.001531 0.25 174.18 107. L(C 23,C 17,C 45,C 44, 1) 173.81 0.001038 -0.08 173.73 108. L(C 23,C 17,C 45,C 44, 2) 180.00 0.000000 -0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 176.62 0.002534 -0.41 176.21 110. L(C 22,C 18,C 44,C 43, 2) 180.00 0.000000 -0.00 180.00 111. A(C 21,C 19,C 43) 176.09 0.000329 -0.16 175.94 112. L(C 0,C 20,C 41,C 1, 1) 174.66 0.000706 -0.08 174.57 113. L(C 0,C 20,C 41,C 1, 2) 180.00 -0.000000 0.00 180.00 114. A(C 19,C 21,C 61) 173.69 -0.001214 0.08 173.77 115. A(C 18,C 22,C 43) 172.08 -0.002596 0.41 172.49 116. A(C 17,C 23,C 44) 170.11 -0.000631 0.26 170.37 117. A(C 16,C 24,C 45) 174.95 -0.000101 0.06 175.01 118. L(C 15,C 25,C 46,C 47, 2) 180.00 -0.000000 0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 176.79 0.000810 -0.28 176.51 120. L(C 14,C 26,C 47,C 48, 2) 180.00 0.000000 -0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 175.21 0.001608 -0.54 174.66 122. L(C 13,C 27,C 48,C 49, 2) 180.00 0.000000 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 175.47 0.001996 -0.18 175.29 124. A(C 12,C 28,C 49) 173.78 0.001653 0.11 173.89 125. A(C 11,C 29,C 50) 169.20 -0.000150 0.37 169.57 126. L(C 10,C 30,C 51,C 11, 2) 180.00 0.000000 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 178.09 0.000148 -0.60 177.49 128. A(C 9,C 31,C 60) 172.31 -0.001931 0.25 172.56 129. A(C 8,C 32,C 53) 169.90 -0.002407 0.79 170.69 130. A(C 7,C 33,C 54) 173.32 -0.001206 0.36 173.69 131. A(C 6,C 34,C 55) 175.12 -0.000159 -0.19 174.93 132. L(C 5,C 35,C 56,C 57, 2) 180.00 -0.000000 0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 175.67 0.001379 -0.29 175.38 134. L(C 4,C 36,C 57,C 58, 2) 180.00 0.000000 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 175.78 0.002222 -0.22 175.55 136. L(C 3,C 37,C 58,C 59, 2) 180.00 0.000000 -0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 175.14 0.000928 -0.26 174.88 138. A(C 2,C 38,C 59) 174.36 0.000779 -0.13 174.23 139. A(C 1,C 39,C 40) 172.87 -0.000409 0.23 173.10 140. A(C 2,C 40,C 39) 172.91 -0.001060 0.32 173.24 141. A(C 1,C 41,C 20) 170.29 -0.002926 0.61 170.90 142. A(C 0,C 42,C 61) 172.28 -0.001989 0.22 172.49 143. L(C 19,C 43,C 22,C 18, 2) 180.00 0.000000 -0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 177.01 0.001464 -0.27 176.74 145. A(C 18,C 44,C 23) 172.07 -0.000726 0.21 172.29 146. A(C 17,C 45,C 24) 173.56 0.000531 -0.00 173.56 147. L(C 16,C 46,C 25,C 24, 2) 180.00 -0.000000 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 175.66 0.000544 -0.15 175.50 149. L(C 15,C 47,C 26,C 25, 1) 176.07 0.001205 -0.43 175.64 150. L(C 15,C 47,C 26,C 25, 2) 180.00 -0.000000 0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 -0.000000 0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 176.40 0.001889 -0.31 176.10 153. A(C 13,C 49,C 28) 175.11 0.001385 0.13 175.23 154. A(C 12,C 50,C 29) 170.58 -0.001669 0.68 171.26 155. A(C 11,C 51,C 30) 172.64 -0.004055 0.19 172.83 156. A(C 10,C 52,C 60) 175.00 -0.002101 -0.29 174.71 157. L(C 9,C 53,C 32,C 8, 2) 180.00 0.000000 -0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 173.77 0.001418 0.16 173.93 159. A(C 8,C 54,C 33) 173.12 -0.000407 0.30 173.41 160. A(C 7,C 55,C 34) 174.59 0.000583 -0.16 174.43 161. L(C 6,C 56,C 35,C 34, 2) 180.00 -0.000000 0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 174.90 0.001020 -0.31 174.59 163. L(C 5,C 57,C 36,C 35, 2) 180.00 -0.000000 0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 175.74 0.002230 -0.23 175.51 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000000 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 175.87 0.001325 -0.25 175.61 167. A(C 3,C 59,C 38) 175.12 -0.000040 -0.14 174.98 168. L(C 31,C 60,C 52,C 9, 2) 180.00 -0.000000 0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 179.57 0.003377 -0.86 178.71 170. L(C 21,C 61,C 42,C 19, 2) 180.00 -0.000000 0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 178.91 0.003679 -0.70 178.20 172. D(C 35,C 5,C 4,C 58) 0.00 0.000000 -0.00 -0.00 173. D(C 25,C 15,C 14,C 48) -0.00 0.000000 -0.00 -0.00 174. D(C 61,C 21,C 19,C 43) 0.00 0.000000 -0.00 -0.00 175. D(C 18,C 22,C 19,C 21) 0.00 0.000000 -0.00 -0.00 176. D(C 45,C 24,C 16,C 46) 0.00 0.000000 -0.00 -0.00 177. D(C 15,C 25,C 16,C 24) 0.00 0.000000 -0.00 -0.00 178. D(C 13,C 27,C 14,C 26) -0.00 -0.000000 0.00 0.00 179. D(C 60,C 31,C 9,C 53) -0.00 -0.000000 0.00 -0.00 180. D(C 8,C 32,C 9,C 31) 0.00 0.000000 -0.00 -0.00 181. D(C 55,C 34,C 6,C 56) 0.00 0.000000 -0.00 -0.00 182. D(C 5,C 35,C 6,C 34) 0.00 0.000000 -0.00 -0.00 183. D(C 3,C 37,C 4,C 36) -0.00 -0.000000 0.00 0.00 184. D(C 2,C 40,C 39,C 1) 0.00 -0.000000 0.00 0.00 185. D(C 39,C 40,C 38,C 59) -0.00 -0.000000 0.00 0.00 186. D(C 1,C 41,C 0,C 42) -0.00 -0.000000 0.00 0.00 187. D(C 20,C 41,C 39,C 40) -0.00 -0.000000 0.00 0.00 188. D(C 0,C 42,C 21,C 19) 0.00 0.000000 -0.00 0.00 189. D(C 61,C 42,C 0,C 20) -0.00 -0.000000 0.00 -0.00 190. D(C 18,C 44,C 23,C 17) -0.00 0.000000 -0.00 -0.00 191. D(C 23,C 44,C 22,C 43) 0.00 0.000000 -0.00 -0.00 192. D(C 17,C 45,C 24,C 16) -0.00 0.000000 -0.00 -0.00 193. D(C 24,C 45,C 23,C 44) 0.00 0.000000 -0.00 -0.00 194. D(C 16,C 46,C 15,C 47) 0.00 0.000000 -0.00 -0.00 195. D(C 14,C 48,C 13,C 49) -0.00 -0.000000 0.00 0.00 196. D(C 13,C 49,C 28,C 12) -0.00 -0.000000 0.00 0.00 197. D(C 28,C 49,C 13,C 27) 0.00 -0.000000 0.00 0.00 198. D(C 12,C 50,C 29,C 11) 0.00 -0.000000 0.00 0.00 199. D(C 29,C 50,C 28,C 49) -0.00 -0.000000 0.00 0.00 200. D(C 30,C 51,C 29,C 50) -0.00 -0.000000 0.00 0.00 201. D(C 11,C 51,C 10,C 52) -0.00 -0.000000 0.00 0.00 202. D(C 60,C 52,C 10,C 30) -0.00 -0.000000 0.00 0.00 203. D(C 10,C 52,C 31,C 9) -0.00 -0.000000 0.00 0.00 204. D(C 8,C 54,C 33,C 7) -0.00 0.000000 -0.00 -0.00 205. D(C 33,C 54,C 32,C 53) 0.00 0.000000 -0.00 -0.00 206. D(C 7,C 55,C 34,C 6) 0.00 0.000000 -0.00 -0.00 207. D(C 34,C 55,C 33,C 54) 0.00 0.000000 -0.00 -0.00 208. D(C 6,C 56,C 5,C 57) 0.00 0.000000 -0.00 -0.00 209. D(C 4,C 58,C 3,C 59) -0.00 -0.000000 0.00 0.00 210. D(C 3,C 59,C 38,C 2) 0.00 -0.000000 0.00 0.00 211. D(C 38,C 59,C 3,C 37) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.199 %) Internal coordinates : 0.000 s ( 0.457 %) B/P matrices and projection : 0.008 s (50.643 %) Hessian update/contruction : 0.001 s ( 5.321 %) Making the step : 0.004 s (26.269 %) Converting the step to Cartesian: 0.001 s ( 4.109 %) Storing new data : 0.000 s ( 0.258 %) Checking convergence : 0.000 s ( 0.643 %) Final printing : 0.002 s (12.087 %) Total time : 0.015 s Time for energy+gradient : 102.526 s Time for complete geometry iter : 112.712 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.354499 2.564738 0.000000 C 11.074030 6.149150 0.000000 C 8.697475 9.127498 -0.000000 C 5.546347 11.273373 -0.000000 C 1.907613 12.445787 -0.000000 C -1.909701 12.461159 -0.000000 C -5.548497 11.291921 -0.000000 C -8.676570 9.110881 0.000000 C -11.067286 6.140516 0.000000 C -12.373464 2.566992 0.000000 C -12.132531 -2.511155 0.000000 C -11.043857 -6.175063 0.000000 C -8.782858 -9.225570 -0.000000 C -5.575693 -11.289277 -0.000000 C -1.922235 -12.427436 -0.000000 C 1.895219 -12.386028 -0.000000 C 5.554104 -11.260028 -0.000000 C 8.768776 -9.208166 0.000000 C 11.017199 -6.141949 0.000000 C 12.196240 -2.511436 0.000000 C 12.067317 3.805477 0.000000 C 12.400909 -1.253260 0.000000 C 11.535924 -4.982854 0.000000 C 9.677508 -8.306883 0.000000 C 6.680645 -10.684115 -0.000000 C 3.143052 -12.091582 -0.000000 C -0.659975 -12.524238 -0.000000 C -4.381371 -11.765671 -0.000000 C -7.789541 -10.013454 -0.000000 C -10.467275 -7.320257 0.000000 C -11.857235 -3.756844 0.000000 C -12.481135 1.297020 0.000000 C -11.669181 5.022325 0.000000 C -9.584697 8.210156 0.000000 C -6.648437 10.666062 -0.000000 C -3.158658 12.174510 -0.000000 C 0.645472 12.549288 -0.000000 C 4.361444 11.769794 -0.000000 C 7.722945 9.938763 -0.000000 C 10.401194 7.237007 0.000000 C 9.608053 8.229393 -0.000000 C 11.661201 5.023037 0.000000 C 12.494439 1.297538 0.000000 C 11.902753 -3.751562 0.000000 C 10.418098 -7.273180 0.000000 C 7.775998 -9.997903 -0.000000 C 4.355690 -11.726315 -0.000000 C 0.634399 -12.502932 -0.000000 C -3.170779 -12.136466 -0.000000 C -6.697008 -10.704494 -0.000000 C -9.700732 -8.333552 -0.000000 C -11.523628 -5.000628 0.000000 C -12.336739 -1.253756 0.000000 C -12.087519 3.807917 0.000000 C -10.382927 7.221622 0.000000 C -7.709344 9.930996 -0.000000 C -4.365488 11.792988 -0.000000 C -0.646790 12.554809 -0.000000 C 3.155020 12.152679 -0.000000 C 6.653402 10.660268 -0.000000 C -12.423519 0.021018 0.000000 C 12.467703 0.021374 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.346620 4.846652 0.000001 1 C 6.0000 0 12.011 20.926885 11.620209 0.000000 2 C 6.0000 0 12.011 16.435845 17.248472 -0.000000 3 C 6.0000 0 12.011 10.481076 21.303587 -0.000000 4 C 6.0000 0 12.011 3.604866 23.519130 -0.000001 5 C 6.0000 0 12.011 -3.608812 23.548178 -0.000001 6 C 6.0000 0 12.011 -10.485141 21.338639 -0.000000 7 C 6.0000 0 12.011 -16.396342 17.217069 0.000000 8 C 6.0000 0 12.011 -20.914140 11.603894 0.000000 9 C 6.0000 0 12.011 -23.382458 4.850913 0.000001 10 C 6.0000 0 12.011 -22.927161 -4.745395 0.000000 11 C 6.0000 0 12.011 -20.869865 -11.669178 0.000000 12 C 6.0000 0 12.011 -16.597196 -17.433800 -0.000000 13 C 6.0000 0 12.011 -10.536532 -21.333641 -0.000000 14 C 6.0000 0 12.011 -3.632497 -23.484450 -0.000001 15 C 6.0000 0 12.011 3.581446 -23.406201 -0.000001 16 C 6.0000 0 12.011 10.495735 -21.278370 -0.000000 17 C 6.0000 0 12.011 16.570586 -17.400912 0.000000 18 C 6.0000 0 12.011 20.819489 -11.606602 0.000000 19 C 6.0000 0 12.011 23.047553 -4.745927 0.000001 20 C 6.0000 0 12.011 22.803924 7.191309 0.000000 21 C 6.0000 0 12.011 23.434322 -2.368319 0.000001 22 C 6.0000 0 12.011 21.799737 -9.416230 0.000000 23 C 6.0000 0 12.011 18.287839 -15.697733 0.000000 24 C 6.0000 0 12.011 12.624590 -20.190051 -0.000000 25 C 6.0000 0 12.011 5.939508 -22.849778 -0.000000 26 C 6.0000 0 12.011 -1.247173 -23.667380 -0.000001 27 C 6.0000 0 12.011 -8.279591 -22.233896 -0.000001 28 C 6.0000 0 12.011 -14.720099 -18.922686 -0.000000 29 C 6.0000 0 12.011 -19.780283 -13.833281 0.000000 30 C 6.0000 0 12.011 -22.406927 -7.099407 0.000000 31 C 6.0000 0 12.011 -23.585928 2.451013 0.000001 32 C 6.0000 0 12.011 -22.051556 9.490819 0.000001 33 C 6.0000 0 12.011 -18.112453 15.514947 0.000000 34 C 6.0000 0 12.011 -12.563725 20.155937 -0.000000 35 C 6.0000 0 12.011 -5.968998 23.006489 -0.000001 36 C 6.0000 0 12.011 1.219765 23.714717 -0.000001 37 C 6.0000 0 12.011 8.241935 22.241686 -0.000001 38 C 6.0000 0 12.011 14.594251 18.781539 -0.000000 39 C 6.0000 0 12.011 19.655409 13.675961 0.000000 40 C 6.0000 0 12.011 18.156589 15.551298 -0.000000 41 C 6.0000 0 12.011 22.036476 9.492164 0.000000 42 C 6.0000 0 12.011 23.611068 2.451992 0.000001 43 C 6.0000 0 12.011 22.492944 -7.089425 0.000001 44 C 6.0000 0 12.011 19.687353 -13.744319 0.000000 45 C 6.0000 0 12.011 14.694507 -18.893299 -0.000000 46 C 6.0000 0 12.011 8.231062 -22.159524 -0.000000 47 C 6.0000 0 12.011 1.198840 -23.627117 -0.000001 48 C 6.0000 0 12.011 -5.991903 -22.934597 -0.000001 49 C 6.0000 0 12.011 -12.655512 -20.228563 -0.000000 50 C 6.0000 0 12.011 -18.331726 -15.748130 -0.000000 51 C 6.0000 0 12.011 -21.776502 -9.449817 0.000000 52 C 6.0000 0 12.011 -23.313059 -2.369256 0.000001 53 C 6.0000 0 12.011 -22.842100 7.195920 0.000001 54 C 6.0000 0 12.011 -19.620888 13.646888 0.000000 55 C 6.0000 0 12.011 -14.568548 18.766862 -0.000000 56 C 6.0000 0 12.011 -8.249577 22.285518 -0.000000 57 C 6.0000 0 12.011 -1.222257 23.725150 -0.000001 58 C 6.0000 0 12.011 5.962124 22.965234 -0.000001 59 C 6.0000 0 12.011 12.573108 20.144986 -0.000000 60 C 6.0000 0 12.011 -23.477049 0.039718 0.000001 61 C 6.0000 0 12.011 23.560545 0.040391 0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.806259411689 0.00000000 0.00000000 C 2 1 0 3.810324951423 161.07046492 0.00000000 C 3 2 1 3.812398890861 162.84223755 0.00000000 C 4 3 2 3.822949113227 163.60482518 0.00000000 C 5 4 3 3.817344589647 162.37157441 0.00000000 C 6 5 4 3.822035827188 161.95574456 0.00000000 C 7 6 5 3.813368464329 162.92749791 0.00000000 C 8 7 6 3.812949873150 163.71509454 0.00000000 C 9 8 7 3.804756434012 161.24907359 0.00000000 C 10 9 8 5.083859442970 157.20550436 0.00000000 C 11 10 9 3.822229138258 166.16785727 0.00000000 C 12 11 10 3.797065371874 160.00310511 0.00000000 C 13 12 11 3.813764154602 159.30537126 0.00000000 C 14 13 12 3.826638159799 164.54336745 0.00000000 C 15 14 13 3.817678903390 162.07520691 0.00000000 C 16 15 14 3.828225649211 163.51601918 0.00000000 C 17 16 15 3.813693285787 164.55614577 0.00000000 C 18 17 16 3.802248120134 158.80146989 0.00000000 C 19 18 17 3.817166514578 161.73948216 0.00000000 C 1 2 3 1.273541252436 6.62614667 180.00000085 C 20 19 18 1.274714281692 171.24779326 0.00000000 C 19 18 17 1.269872931144 167.85758024 0.00000000 C 18 17 16 1.279884625776 167.78504740 0.00000000 C 17 16 15 1.265216029476 170.02828973 0.00000000 C 16 15 14 1.282102096954 167.34444724 0.00000000 C 15 14 13 1.265965957627 167.08207920 0.00000000 C 14 13 12 1.285829186934 168.98622320 0.00000000 C 13 12 11 1.267849270679 164.96633656 0.00000000 C 12 11 10 1.282153102140 169.82417321 0.00000000 C 11 10 9 1.275746815045 170.25438380 0.00000000 C 10 9 8 1.274528112310 164.76796918 0.00000000 C 9 8 7 1.269893282467 169.46343456 0.00000000 C 8 7 6 1.279061672342 170.12051040 0.00000000 C 7 6 5 1.265530230221 168.17392472 0.00000000 C 6 5 4 1.281429539058 166.84312537 0.00000000 C 5 4 3 1.266377443781 166.82883976 0.00000000 C 4 3 2 1.284689759667 168.47716303 0.00000000 C 3 2 1 1.268013392267 168.36420403 0.00000000 C 2 1 21 1.279117230108 167.92171555 179.99999915 C 40 2 21 1.270394892048 173.10388485 0.00000000 C 2 1 21 1.269999839120 7.87975944 0.00000000 C 1 2 3 1.274903184786 166.64340902 0.00000000 C 20 19 18 1.274380681866 4.67707408 179.99999879 C 24 18 25 1.271619177010 170.38374695 0.00000000 C 18 17 16 1.268579381783 5.95232737 179.99999879 C 26 16 27 1.266455831250 176.51383192 0.00000000 C 16 15 14 1.266228739929 4.67587869 180.00000000 C 28 14 29 1.266105049249 175.28322553 0.00000000 C 14 13 12 1.264641989768 5.21728125 180.00000226 C 30 12 31 1.270572295447 169.61733466 0.00000000 C 12 11 31 1.268652241313 5.67212649 0.00000000 C 11 10 9 1.273873035134 6.50824273 180.00000000 C 10 9 8 1.273443424780 7.10202326 180.00000000 C 34 8 35 1.270578440789 173.68598127 0.00000000 C 8 7 6 1.268115423432 5.40870174 180.00000000 C 36 6 37 1.265700505622 175.38257876 0.00000000 C 6 5 4 1.266377899285 4.47166034 180.00000000 C 38 4 39 1.265724828666 174.87649381 0.00000000 C 4 3 2 1.265491794957 5.27593119 180.00000226 C 32 10 9 1.277302593305 172.56853322 0.00000000 C 22 20 44 1.276383282093 173.76024577 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.192787882752 0.00000000 0.00000000 C 2 1 0 7.200470639436 161.07046492 0.00000000 C 3 2 1 7.204389816992 162.84223755 0.00000000 C 4 3 2 7.224326847916 163.60482518 0.00000000 C 5 4 3 7.213735833239 162.37157441 0.00000000 C 6 5 4 7.222600987421 161.95574456 0.00000000 C 7 6 5 7.206222045314 162.92749791 0.00000000 C 8 7 6 7.205431022624 163.71509454 0.00000000 C 9 8 7 7.189947666558 161.24907359 0.00000000 C 10 9 8 9.607102050562 157.20550436 0.00000000 C 11 10 9 7.222966292402 166.16785727 0.00000000 C 12 11 10 7.175413665437 160.00310511 0.00000000 C 13 12 11 7.206969791563 159.30537126 0.00000000 C 14 13 12 7.231298135632 164.54336745 0.00000000 C 15 14 13 7.214367594656 162.07520691 0.00000000 C 16 15 14 7.234298055861 163.51601918 0.00000000 C 17 16 15 7.206835868911 164.55614577 0.00000000 C 18 17 16 7.185207640270 158.80146989 0.00000000 C 19 18 17 7.213399320127 161.73948216 0.00000000 C 1 2 3 2.406644187355 6.62614667 180.00000085 C 20 19 18 2.408860891395 171.24779326 0.00000000 C 19 18 17 2.399712064741 167.85758024 0.00000000 C 18 17 16 2.418631425733 167.78504740 0.00000000 C 17 16 15 2.390911795957 170.02828973 0.00000000 C 16 15 14 2.422821838969 167.34444724 0.00000000 C 15 14 13 2.392328954782 167.08207920 0.00000000 C 14 13 12 2.429865018307 168.98622320 0.00000000 C 13 12 11 2.395887900674 164.96633656 0.00000000 C 12 11 10 2.422918224802 169.82417321 0.00000000 C 11 10 9 2.410812096658 170.25438380 0.00000000 C 10 9 8 2.408509082250 164.76796918 0.00000000 C 9 8 7 2.399750523169 169.46343456 0.00000000 C 8 7 6 2.417076269122 170.12051040 0.00000000 C 7 6 5 2.391505549316 168.17392472 0.00000000 C 6 5 4 2.421550888736 166.84312537 0.00000000 C 5 4 3 2.393106550921 166.82883976 0.00000000 C 4 3 2 2.427711812824 168.47716303 0.00000000 C 3 2 1 2.396198045530 168.36420403 0.00000000 C 2 1 21 2.417181258083 167.92171555 179.99999915 C 40 2 21 2.400698427904 173.10388485 0.00000000 C 2 1 21 2.399951886062 7.87975944 0.00000000 C 1 2 3 2.409217866509 166.64340902 0.00000000 C 20 19 18 2.408230479087 4.67707408 179.99999879 C 24 18 25 2.403011991191 170.38374695 0.00000000 C 18 17 16 2.397267610709 5.95232737 179.99999879 C 26 16 27 2.393254681769 176.51383192 0.00000000 C 16 15 14 2.392825541366 4.67587869 180.00000000 C 28 14 29 2.392591799855 175.28322553 0.00000000 C 14 13 12 2.389827018119 5.21728125 180.00000226 C 30 12 31 2.401033671743 169.61733466 0.00000000 C 12 11 31 2.397405295266 5.67212649 0.00000000 C 11 10 9 2.407271165790 6.50824273 180.00000000 C 10 9 8 2.406459319877 7.10202326 180.00000000 C 34 8 35 2.401045284756 173.68598127 0.00000000 C 8 7 6 2.396390856488 5.40870174 180.00000000 C 36 6 37 2.391827323191 175.38257876 0.00000000 C 6 5 4 2.393107411699 4.47166034 180.00000000 C 38 4 39 2.391873287083 174.87649381 0.00000000 C 4 3 2 2.391432917193 5.27593119 180.00000226 C 32 10 9 2.413752091494 172.56853322 0.00000000 C 22 20 44 2.412014845072 173.76024577 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28173 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69583 la=0 lb=0: 7959 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3908 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.92 MB left = 7452.08 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3935.592971617733 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.220e-08 Time for diagonalization ... 0.182 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.042e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.223 sec Total time needed ... 0.429 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 ... 1.0000e-11 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 ... 375848 Total number of batches ... 5893 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 10.3 sec Maximum memory used throughout the entire GUESS-calculation: 95.8 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 -2360.3839416346618236 0.00e+00 1.93e-03 5.54e-03 2.70e-02 0.700 1.8 Warning: op=0 Small HOMO/LUMO gap ( 0.023) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3871393576446280 -3.20e-03 1.65e-03 4.40e-03 1.91e-02 0.700 2.7 ***Turning on AO-DIIS*** 3 -2360.3895379946898174 -2.40e-03 1.39e-03 3.71e-03 1.34e-02 0.700 1.8 4 -2360.3912073639767186 -1.67e-03 3.44e-03 8.83e-03 9.36e-03 0.000 2.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.3951126920001116 -3.91e-03 1.56e-04 4.74e-04 1.75e-04 2.8 *** Restarting incremental Fock matrix formation *** 6 -2360.3951371853427190 -2.45e-05 1.71e-04 3.50e-04 5.10e-04 1.6 7 -2360.3951652506630126 -2.81e-05 4.38e-04 1.08e-03 4.78e-04 1.4 8 -2360.3951551039972401 1.01e-05 1.75e-04 3.67e-04 7.99e-04 1.5 9 -2360.3951809579712062 -2.59e-05 1.10e-04 4.27e-04 1.34e-04 1.7 10 -2360.3951781639170804 2.79e-06 6.77e-05 2.44e-04 2.27e-04 1.7 11 -2360.3951828816680063 -4.72e-06 4.00e-05 1.61e-04 4.53e-05 1.8 12 -2360.3951820367665277 8.45e-07 2.73e-05 1.00e-04 9.28e-05 2.0 13 -2360.3951831467302327 -1.11e-06 1.69e-05 6.78e-05 2.34e-05 2.5 14 -2360.3951829470861412 2.00e-07 1.14e-05 5.44e-05 4.86e-05 2.5 15 -2360.3951831905151266 -2.43e-07 3.73e-06 1.58e-05 3.52e-06 2.1 16 -2360.3951831504682559 4.00e-08 3.66e-06 1.03e-05 8.73e-06 2.1 17 -2360.3951832242655655 -7.38e-08 6.45e-06 1.78e-05 9.59e-07 2.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.39518317529109 Eh -64229.61830 eV Components: Nuclear Repulsion : 3935.59297161773338 Eh 107092.92926 eV Electronic Energy : -6295.98815479302448 Eh -171322.54756 eV One Electron Energy: -10992.13980179955433 Eh -299111.33053 eV Two Electron Energy: 4696.15164700652986 Eh 127788.78297 eV Virial components: Potential Energy : -4710.90601221074030 Eh -128190.26966 eV Kinetic Energy : 2350.51082903544966 Eh 63960.65135 eV Virial Ratio : 2.00420519404452 DFT components: N(Alpha) : 186.000000085598 electrons N(Beta) : 186.000000085598 electrons N(Total) : 372.000000171195 electrons E(X) : -321.784100981055 Eh E(C) : -12.135166439717 Eh E(XC) : -333.919267420771 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.3797e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7752e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.4540e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7495e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.5853e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.8872e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 45 sec Finished LeanSCF after 45.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 66.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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: 69.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023680796 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003226121 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.415637850647 ------------------------- -------------------- ************************************************************ * 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 : 0.000020811 0.000003328 0.000000000 2 C : 0.000018194 0.000010314 0.000000000 3 C : 0.000012883 0.000013984 -0.000000000 4 C : 0.000008188 0.000016750 -0.000000000 5 C : 0.000003402 0.000020106 -0.000000000 6 C : -0.000003330 0.000020609 -0.000000000 7 C : -0.000008657 0.000017329 -0.000000000 8 C : -0.000012355 0.000013206 0.000000000 9 C : -0.000017972 0.000010595 0.000000000 10 C : -0.000022584 0.000003356 0.000000000 11 C : -0.000012690 -0.000002261 0.000000000 12 C : -0.000019703 -0.000009195 0.000000000 13 C : -0.000015237 -0.000016995 -0.000000000 14 C : -0.000007461 -0.000016167 -0.000000000 15 C : -0.000003246 -0.000020277 -0.000000000 16 C : 0.000003331 -0.000018780 -0.000000000 17 C : 0.000007223 -0.000016235 -0.000000000 18 C : 0.000015719 -0.000017123 0.000000000 19 C : 0.000018070 -0.000008693 0.000000000 20 C : 0.000014884 -0.000002846 0.000000000 21 C : 0.000020853 0.000005852 0.000000000 22 C : 0.000015821 -0.000001982 0.000000000 23 C : 0.000017791 -0.000006335 0.000000000 24 C : 0.000019053 -0.000016203 0.000000000 25 C : 0.000009104 -0.000016638 -0.000000000 26 C : 0.000004185 -0.000016173 -0.000000000 27 C : -0.000001018 -0.000019563 -0.000000000 28 C : -0.000005969 -0.000016409 -0.000000000 29 C : -0.000011646 -0.000016934 -0.000000000 30 C : -0.000021782 -0.000013925 0.000000000 31 C : -0.000013983 -0.000003155 0.000000000 32 C : -0.000019848 0.000000680 0.000000000 33 C : -0.000021781 0.000009375 0.000000000 34 C : -0.000014305 0.000012986 0.000000000 35 C : -0.000009746 0.000015640 -0.000000000 36 C : -0.000004838 0.000018828 -0.000000000 37 C : 0.000001250 0.000019141 -0.000000000 38 C : 0.000006438 0.000017295 -0.000000000 39 C : 0.000011186 0.000014978 -0.000000000 40 C : 0.000017042 0.000012425 0.000000000 41 C : 0.000015118 0.000013665 -0.000000000 42 C : 0.000021087 0.000008822 0.000000000 43 C : 0.000019443 0.000001058 0.000000000 44 C : 0.000015269 -0.000004033 0.000000000 45 C : 0.000019644 -0.000012746 0.000000000 46 C : 0.000012249 -0.000017495 -0.000000000 47 C : 0.000005545 -0.000015738 -0.000000000 48 C : 0.000001357 -0.000018701 -0.000000000 49 C : -0.000004466 -0.000017497 -0.000000000 50 C : -0.000008933 -0.000016078 -0.000000000 51 C : -0.000019391 -0.000016567 -0.000000000 52 C : -0.000018062 -0.000005862 0.000000000 53 C : -0.000013677 -0.000001974 0.000000000 54 C : -0.000022398 0.000006245 0.000000000 55 C : -0.000016308 0.000012181 0.000000000 56 C : -0.000011096 0.000014464 -0.000000000 57 C : -0.000006800 0.000018067 -0.000000000 58 C : -0.000001082 0.000019318 -0.000000000 59 C : 0.000004692 0.000018093 -0.000000000 60 C : 0.000009467 0.000015618 -0.000000000 61 C : -0.000014604 -0.000001053 0.000000000 62 C : 0.000015671 -0.000000677 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 ... 0.0001548408 RMS gradient ... 0.0000113535 MAX gradient ... 0.0000225842 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000931445 -0.002538403 0.000000000 2 C : -0.000386866 -0.005184724 0.000000000 3 C : -0.002213219 0.000338982 0.000000000 4 C : 0.008886208 -0.003212204 0.000000000 5 C : -0.002213445 0.003608050 -0.000000000 6 C : 0.002257280 0.003590670 -0.000000000 7 C : -0.008871532 -0.002982798 0.000000000 8 C : 0.002147051 0.000222351 0.000000000 9 C : 0.000106216 -0.005662553 0.000000000 10 C : -0.001933731 -0.002786897 0.000000000 11 C : -0.001052024 0.008014298 0.000000000 12 C : -0.000385770 0.007887250 0.000000000 13 C : 0.002006935 0.000416575 0.000000000 14 C : -0.009617562 0.003390642 0.000000000 15 C : 0.001948621 -0.003708982 -0.000000000 16 C : -0.001803963 -0.003456148 -0.000000000 17 C : 0.009459813 0.003169008 0.000000000 18 C : -0.001261930 0.000306335 0.000000000 19 C : -0.000671680 0.005737359 0.000000000 20 C : 0.000477250 0.004608939 0.000000000 21 C : 0.000696658 -0.007567273 0.000000000 22 C : 0.001562259 -0.004953355 0.000000000 23 C : -0.001383911 -0.012981721 -0.000000000 24 C : 0.001403552 -0.002239381 0.000000000 25 C : -0.017335354 -0.009598380 -0.000000001 26 C : 0.001541800 0.002681848 0.000000000 27 C : -0.020042910 0.001037152 -0.000000000 28 C : 0.007728273 -0.001977022 -0.000000000 29 C : -0.014248931 0.009347864 0.000000001 30 C : -0.000564039 -0.005378399 -0.000000000 31 C : -0.000316891 0.008912129 0.000000000 32 C : -0.001771074 0.006289023 0.000000000 33 C : 0.002046836 0.012928253 -0.000000000 34 C : -0.000892204 0.000100835 0.000000000 35 C : 0.015652332 0.009680843 -0.000000001 36 C : -0.003136107 -0.002898852 0.000000000 37 C : 0.018141381 -0.002289983 0.000000000 38 C : -0.008558093 0.002363246 -0.000000000 39 C : 0.012771332 -0.008907227 0.000000001 40 C : -0.000954602 0.002562820 -0.000000000 41 C : 0.001123693 -0.000077706 0.000000000 42 C : -0.001327688 0.011852854 -0.000000000 43 C : 0.001969748 0.004373461 0.000000000 44 C : 0.000312662 0.007628160 -0.000000000 45 C : -0.000022685 -0.001748823 -0.000000000 46 C : 0.013683030 0.009021141 0.000000001 47 C : -0.007703427 -0.001987405 -0.000000000 48 C : 0.019473554 0.002528112 0.000000001 49 C : -0.001564783 0.002825515 0.000000000 50 C : 0.017773747 -0.009889555 -0.000000001 51 C : -0.000825062 -0.000684120 -0.000000000 52 C : 0.002823961 -0.017035163 -0.000000001 53 C : -0.000992010 -0.008022713 0.000000000 54 C : -0.001291014 -0.008907920 -0.000000000 55 C : 0.001039431 0.002619194 -0.000000000 56 C : -0.012976792 -0.009316364 0.000000001 57 C : 0.008543742 0.002362153 -0.000000000 58 C : -0.018160399 -0.002136570 0.000000000 59 C : 0.003113376 -0.002902722 0.000000000 60 C : -0.015297888 0.009198006 -0.000000001 61 C : 0.003960629 0.001077547 -0.000000000 62 C : -0.003805229 0.000352747 -0.000000000 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000005 -0.0000000001 0.0000520828 Norm of the Cartesian gradient ... 0.0796832866 RMS gradient ... 0.0058426620 MAX gradient ... 0.0200429104 ------- TIMINGS ------- Total SCF gradient time .... 1.326 sec Densities .... 0.041 sec ( 3.1%) One electron gradient .... 0.087 sec ( 6.6%) RI-J Coulomb gradient .... 0.401 sec ( 30.3%) XC gradient .... 0.660 sec ( 49.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.5 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.415637851 Eh Current gradient norm .... 0.079683287 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 .... 0.967750251 Lowest eigenvalues of augmented Hessian: -0.005812897 0.009999984 0.009999986 0.009999996 0.009999997 Length of the computed step .... 0.260306410 The final length of the internal step .... 0.260306410 Converting the step to Cartesian space: Initial RMS(Int)= 0.0179202323 Transforming coordinates: Iter 0: RMS(Cart)= 0.0432839599 RMS(Int)= 0.0179074889 done Storing new coordinates .... done The predicted energy change is .... -0.003103388 Previously predicted energy change .... -0.003499549 Actually observed energy change .... -0.005030372 Ratio of predicted to observed change .... 1.437434092 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0050303715 0.0000050000 NO RMS gradient 0.0032911005 0.0001000000 NO MAX gradient 0.0145994046 0.0003000000 NO RMS step 0.0179202323 0.0020000000 NO MAX step 0.1292981752 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0684 Max(Angles) 1.49 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 3,C 0) 11.0540 -0.000479 0.0200 11.0740 2. B(C 6,C 0) 19.9169 -0.000437 0.0142 19.9311 3. B(C 6,C 3) 11.0949 -0.000274 0.0064 11.1012 4. B(C 9,C 3) 19.9229 -0.000369 0.0134 19.9363 5. B(C 9,C 6) 11.0772 -0.000436 0.0216 11.0988 6. B(C 9,C 0) 24.7280 0.000075 -0.0060 24.7220 7. B(C 20,C 0) 1.2735 0.000020 0.0026 1.2762 8. B(C 21,C 19) 1.2747 -0.004637 0.0017 1.2764 9. B(C 22,C 18) 1.2699 -0.005234 0.0054 1.2752 10. B(C 23,C 3) 20.0113 0.000199 -0.0104 20.0009 11. B(C 23,C 6) 24.8182 0.000257 -0.0145 24.8037 12. B(C 23,C 17) 1.2799 -0.002753 -0.0039 1.2760 13. B(C 23,C 9) 24.5863 0.000831 -0.0386 24.5477 14. B(C 23,C 0) 11.1964 0.000660 -0.0297 11.1666 15. B(C 24,C 16) 1.2652 -0.006907 0.0085 1.2737 16. B(C 25,C 15) 1.2821 -0.002726 -0.0051 1.2770 17. B(C 26,C 23) 11.1647 0.000480 -0.0151 11.1495 18. B(C 26,C 0) 19.9262 0.000617 -0.0256 19.9007 19. B(C 26,C 3) 24.5936 0.000017 -0.0041 24.5895 20. B(C 26,C 6) 24.3127 -0.000013 -0.0057 24.3070 21. B(C 26,C 14) 1.2660 -0.004618 0.0078 1.2738 22. B(C 26,C 9) 19.1037 0.000591 -0.0354 19.0683 23. B(C 27,C 13) 1.2858 0.003658 -0.0105 1.2753 24. B(C 28,C 12) 1.2678 -0.003230 0.0061 1.2740 25. B(C 29,C 23) 20.1689 0.000251 -0.0155 20.1535 26. B(C 29,C 3) 24.5389 0.000342 -0.0230 24.5160 27. B(C 29,C 11) 1.2822 -0.000015 -0.0098 1.2724 28. B(C 29,C 26) 11.1025 -0.000548 0.0132 11.1157 29. B(C 29,C 0) 24.8706 0.000409 -0.0248 24.8458 30. B(C 29,C 9) 10.0693 0.001460 -0.0684 10.0009 31. B(C 29,C 6) 19.2512 0.000685 -0.0341 19.2171 32. B(C 30,C 10) 1.2757 0.001104 -0.0029 1.2728 33. B(C 31,C 9) 1.2745 -0.006386 0.0013 1.2758 34. B(C 32,C 8) 1.2699 -0.004415 0.0056 1.2755 35. B(C 33,C 7) 1.2791 -0.001764 -0.0046 1.2744 36. B(C 34,C 6) 1.2655 -0.005955 0.0083 1.2738 37. B(C 35,C 5) 1.2814 -0.001224 -0.0055 1.2759 38. B(C 36,C 4) 1.2664 -0.003980 0.0083 1.2747 39. B(C 37,C 3) 1.2847 0.003877 -0.0091 1.2756 40. B(C 38,C 2) 1.2680 -0.003308 0.0070 1.2751 41. B(C 39,C 1) 1.2791 0.000387 -0.0047 1.2744 42. B(C 40,C 39) 1.2704 -0.002326 0.0072 1.2776 43. B(C 40,C 2) 1.2790 -0.001470 -0.0045 1.2744 44. B(C 41,C 20) 1.2835 0.007460 -0.0065 1.2770 45. B(C 41,C 1) 1.2700 -0.003964 0.0054 1.2754 46. B(C 42,C 0) 1.2749 -0.004450 0.0013 1.2762 47. B(C 43,C 22) 1.2848 0.007439 -0.0080 1.2768 48. B(C 43,C 19) 1.2744 0.000017 0.0009 1.2753 49. B(C 44,C 23) 1.2716 -0.001973 0.0061 1.2777 50. B(C 44,C 18) 1.2801 -0.000361 -0.0056 1.2745 51. B(C 45,C 24) 1.2925 0.012948 -0.0122 1.2804 52. B(C 45,C 17) 1.2686 -0.003456 0.0061 1.2746 53. B(C 46,C 25) 1.2665 -0.004859 0.0080 1.2744 54. B(C 46,C 16) 1.2859 0.003045 -0.0103 1.2756 55. B(C 47,C 26) 1.2945 0.014599 -0.0146 1.2800 56. B(C 47,C 15) 1.2662 -0.005068 0.0078 1.2741 57. B(C 48,C 27) 1.2661 -0.004268 0.0078 1.2739 58. B(C 48,C 14) 1.2820 -0.002094 -0.0052 1.2768 59. B(C 49,C 28) 1.2927 0.013841 -0.0126 1.2801 60. B(C 49,C 13) 1.2646 -0.006523 0.0087 1.2733 61. B(C 50,C 29) 1.2706 -0.002234 0.0067 1.2772 62. B(C 50,C 12) 1.2799 -0.002078 -0.0045 1.2755 63. B(C 51,C 30) 1.2877 0.009807 -0.0129 1.2749 64. B(C 51,C 11) 1.2687 -0.007325 0.0049 1.2735 65. B(C 52,C 10) 1.2739 -0.006995 0.0027 1.2766 66. B(C 53,C 32) 1.2844 0.008218 -0.0076 1.2768 67. B(C 53,C 9) 1.2734 -0.000685 0.0030 1.2765 68. B(C 54,C 33) 1.2706 -0.002333 0.0069 1.2775 69. B(C 54,C 8) 1.2795 0.000460 -0.0055 1.2741 70. B(C 55,C 34) 1.2907 0.012497 -0.0113 1.2794 71. B(C 55,C 7) 1.2681 -0.003472 0.0067 1.2749 72. B(C 56,C 35) 1.2657 -0.004947 0.0092 1.2749 73. B(C 56,C 6) 1.2847 0.003861 -0.0090 1.2757 74. B(C 57,C 36) 1.2923 0.014330 -0.0128 1.2794 75. B(C 57,C 5) 1.2664 -0.003983 0.0083 1.2747 76. B(C 58,C 37) 1.2657 -0.004948 0.0092 1.2749 77. B(C 58,C 4) 1.2814 -0.001238 -0.0055 1.2759 78. B(C 59,C 38) 1.2902 0.012263 -0.0107 1.2795 79. B(C 59,C 3) 1.2655 -0.005628 0.0083 1.2738 80. B(C 60,C 52) 1.2777 0.000913 -0.0051 1.2726 81. B(C 60,C 31) 1.2773 0.000051 -0.0042 1.2731 82. B(C 61,C 42) 1.2764 -0.000038 -0.0009 1.2755 83. B(C 61,C 21) 1.2764 0.000183 -0.0012 1.2752 84. A(C 20,C 0,C 42) 173.27 -0.000875 0.23 173.50 85. L(C 39,C 1,C 41,C 20, 1) 175.80 0.001402 -0.42 175.39 86. L(C 39,C 1,C 41,C 20, 2) 180.00 -0.000000 0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 -0.000000 0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 175.17 0.000993 -0.34 174.83 89. A(C 37,C 3,C 59) 173.75 -0.000683 -0.01 173.74 90. A(C 36,C 4,C 58) 171.46 -0.003103 1.17 172.64 91. A(C 35,C 5,C 57) 171.31 -0.003180 1.18 172.49 92. A(C 34,C 6,C 56) 173.32 -0.000873 0.00 173.32 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000000 0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 175.53 0.001282 -0.44 175.09 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000000 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 175.96 0.001425 -0.32 175.63 97. A(C 31,C 9,C 53) 171.87 -0.001969 0.76 172.63 98. A(C 30,C 10,C 52) 176.76 0.002135 -1.00 175.76 99. L(C 29,C 11,C 51,C 30, 1) 175.50 0.000816 -0.41 175.09 100. L(C 29,C 11,C 51,C 30, 2) 180.00 -0.000000 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.24 0.000459 0.06 174.30 102. L(C 28,C 12,C 50,C 29, 2) 180.00 -0.000000 0.00 180.00 103. A(C 27,C 13,C 49) 174.20 0.000255 0.22 174.42 104. A(C 26,C 14,C 48) 171.27 -0.003293 1.05 172.32 105. A(C 25,C 15,C 47) 172.02 -0.003511 0.97 172.99 106. A(C 24,C 16,C 46) 174.18 -0.001107 0.28 174.46 107. L(C 23,C 17,C 45,C 44, 1) 173.74 0.000130 0.02 173.75 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000000 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 176.20 0.002338 -0.72 175.48 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000000 0.00 180.00 111. A(C 21,C 19,C 43) 175.92 0.001170 -0.43 175.49 112. L(C 0,C 20,C 41,C 1, 1) 174.59 0.000165 -0.05 174.54 113. L(C 0,C 20,C 41,C 1, 2) 180.00 0.000000 -0.00 180.00 114. A(C 19,C 21,C 61) 173.76 -0.000428 0.04 173.80 115. A(C 18,C 22,C 43) 172.48 -0.001486 0.54 173.02 116. A(C 17,C 23,C 44) 170.38 -0.001585 0.70 171.09 117. A(C 16,C 24,C 45) 175.01 0.000049 -0.02 174.99 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000000 0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 176.51 0.000910 -0.51 176.01 120. L(C 14,C 26,C 47,C 48, 2) 180.00 -0.000000 0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.67 0.000950 -0.57 174.10 122. L(C 13,C 27,C 48,C 49, 2) 180.00 -0.000000 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 175.28 0.001868 -0.39 174.90 124. A(C 12,C 28,C 49) 173.89 0.000773 0.05 173.94 125. A(C 11,C 29,C 50) 169.62 -0.003420 0.95 170.57 126. L(C 10,C 30,C 51,C 11, 2) 180.00 -0.000000 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 177.45 0.002912 -1.07 176.38 128. A(C 9,C 31,C 60) 172.57 -0.001585 0.49 173.05 129. A(C 8,C 32,C 53) 170.72 -0.003246 1.25 171.97 130. A(C 7,C 33,C 54) 173.69 -0.000848 0.42 174.11 131. A(C 6,C 34,C 55) 174.92 0.000475 -0.28 174.64 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000000 0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 175.38 0.000933 -0.39 174.99 134. L(C 4,C 36,C 57,C 58, 2) 180.00 -0.000000 0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 175.56 0.001441 -0.37 175.19 136. L(C 3,C 37,C 58,C 59, 2) 180.00 -0.000000 0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.88 0.001020 -0.40 174.47 138. A(C 2,C 38,C 59) 174.23 0.000638 -0.21 174.02 139. A(C 1,C 39,C 40) 173.10 -0.000860 0.37 173.47 140. A(C 2,C 40,C 39) 173.24 -0.001151 0.48 173.72 141. A(C 1,C 41,C 20) 170.91 -0.003001 1.06 171.96 142. A(C 0,C 42,C 61) 172.50 -0.001613 0.43 172.93 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000000 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 176.72 0.002120 -0.62 176.11 145. A(C 18,C 44,C 23) 172.29 -0.000909 0.43 172.72 146. A(C 17,C 45,C 24) 173.56 0.000081 0.01 173.57 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000000 -0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 175.50 0.000584 -0.32 175.18 149. L(C 15,C 47,C 26,C 25, 1) 175.65 0.000906 -0.53 175.12 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000000 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 -0.000000 -0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 176.09 0.001838 -0.53 175.56 153. A(C 13,C 49,C 28) 175.23 0.001238 -0.05 175.18 154. A(C 12,C 50,C 29) 171.29 -0.003178 1.16 172.45 155. A(C 11,C 51,C 30) 172.79 -0.001297 0.25 173.05 156. A(C 10,C 52,C 60) 174.67 0.000618 -0.48 174.19 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000000 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 173.97 -0.000657 0.33 174.30 159. A(C 8,C 54,C 33) 173.41 -0.000667 0.36 173.78 160. A(C 7,C 55,C 34) 174.42 0.000796 -0.27 174.15 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000000 -0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 174.59 0.000868 -0.39 174.19 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000000 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 175.51 0.001413 -0.37 175.15 165. L(C 4,C 58,C 37,C 36, 2) 180.00 -0.000000 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 175.62 0.001059 -0.40 175.21 167. A(C 3,C 59,C 38) 174.98 0.000501 -0.25 174.72 168. L(C 31,C 60,C 52,C 9, 2) 180.00 0.000000 -0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 178.69 0.004377 -1.49 177.20 170. L(C 21,C 61,C 42,C 19, 2) 180.00 0.000000 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 178.20 0.003584 -1.22 176.98 172. D(C 35,C 5,C 4,C 58) -0.00 -0.000000 0.00 0.00 173. D(C 25,C 15,C 14,C 48) -0.00 -0.000000 0.00 0.00 174. D(C 61,C 21,C 19,C 43) -0.00 -0.000000 0.00 0.00 175. D(C 18,C 22,C 19,C 21) -0.00 -0.000000 0.00 0.00 176. D(C 45,C 24,C 16,C 46) -0.00 -0.000000 0.00 0.00 177. D(C 15,C 25,C 16,C 24) -0.00 -0.000000 0.00 0.00 178. D(C 13,C 27,C 14,C 26) 0.00 0.000000 -0.00 -0.00 179. D(C 60,C 31,C 9,C 53) -0.00 0.000000 -0.00 -0.00 180. D(C 8,C 32,C 9,C 31) -0.00 -0.000000 0.00 0.00 181. D(C 55,C 34,C 6,C 56) -0.00 -0.000000 0.00 0.00 182. D(C 5,C 35,C 6,C 34) -0.00 -0.000000 0.00 0.00 183. D(C 3,C 37,C 4,C 36) 0.00 0.000000 -0.00 -0.00 184. D(C 2,C 40,C 39,C 1) 0.00 0.000000 -0.00 -0.00 185. D(C 39,C 40,C 38,C 59) 0.00 0.000000 -0.00 -0.00 186. D(C 1,C 41,C 0,C 42) 0.00 0.000000 -0.00 -0.00 187. D(C 20,C 41,C 39,C 40) 0.00 0.000000 -0.00 -0.00 188. D(C 0,C 42,C 21,C 19) 0.00 0.000000 -0.00 -0.00 189. D(C 61,C 42,C 0,C 20) -0.00 0.000000 -0.00 -0.00 190. D(C 18,C 44,C 23,C 17) -0.00 -0.000000 0.00 0.00 191. D(C 23,C 44,C 22,C 43) -0.00 -0.000000 0.00 0.00 192. D(C 17,C 45,C 24,C 16) -0.00 -0.000000 0.00 0.00 193. D(C 24,C 45,C 23,C 44) -0.00 -0.000000 0.00 0.00 194. D(C 16,C 46,C 15,C 47) -0.00 -0.000000 0.00 0.00 195. D(C 14,C 48,C 13,C 49) 0.00 0.000000 -0.00 -0.00 196. D(C 13,C 49,C 28,C 12) 0.00 0.000000 -0.00 -0.00 197. D(C 28,C 49,C 13,C 27) 0.00 0.000000 -0.00 -0.00 198. D(C 12,C 50,C 29,C 11) 0.00 0.000000 -0.00 -0.00 199. D(C 29,C 50,C 28,C 49) 0.00 0.000000 -0.00 -0.00 200. D(C 30,C 51,C 29,C 50) 0.00 0.000000 -0.00 -0.00 201. D(C 11,C 51,C 10,C 52) 0.00 0.000000 -0.00 -0.00 202. D(C 60,C 52,C 10,C 30) 0.00 0.000000 -0.00 -0.00 203. D(C 10,C 52,C 31,C 9) 0.00 0.000000 -0.00 -0.00 204. D(C 8,C 54,C 33,C 7) -0.00 -0.000000 0.00 0.00 205. D(C 33,C 54,C 32,C 53) -0.00 -0.000000 0.00 0.00 206. D(C 7,C 55,C 34,C 6) -0.00 -0.000000 0.00 0.00 207. D(C 34,C 55,C 33,C 54) -0.00 -0.000000 0.00 0.00 208. D(C 6,C 56,C 5,C 57) -0.00 -0.000000 0.00 0.00 209. D(C 4,C 58,C 3,C 59) 0.00 0.000000 -0.00 -0.00 210. D(C 3,C 59,C 38,C 2) 0.00 0.000000 -0.00 -0.00 211. D(C 38,C 59,C 3,C 37) 0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.211 %) Internal coordinates : 0.000 s ( 0.482 %) B/P matrices and projection : 0.008 s (50.940 %) Hessian update/contruction : 0.001 s ( 5.284 %) Making the step : 0.004 s (25.292 %) Converting the step to Cartesian: 0.001 s ( 4.136 %) Storing new data : 0.000 s ( 0.251 %) Checking convergence : 0.000 s ( 0.679 %) Final printing : 0.002 s (12.719 %) Total time : 0.015 s Time for energy+gradient : 98.325 s Time for complete geometry iter : 108.757 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.357769 2.549970 -0.000001 C 11.054260 6.130792 -0.000000 C 8.696054 9.124103 0.000000 C 5.550651 11.284822 0.000001 C 1.909591 12.427400 0.000002 C -1.910272 12.440730 0.000001 C -5.550563 11.298694 0.000001 C -8.669846 9.100445 -0.000000 C -11.029452 6.106587 -0.000001 C -12.364181 2.537541 -0.000002 C -12.237538 -2.535659 -0.000001 C -11.069571 -6.162973 -0.000000 C -8.762573 -9.179003 0.000000 C -5.564117 -11.260103 0.000001 C -1.920634 -12.398337 0.000002 C 1.895718 -12.361861 0.000001 C 5.547560 -11.242842 0.000001 C 8.762315 -9.186928 -0.000000 C 11.041663 -6.143226 -0.000001 C 12.254108 -2.525463 -0.000001 C 12.055693 3.789873 -0.000001 C 12.455829 -1.265149 -0.000002 C 11.570118 -4.982665 -0.000001 C 9.667645 -8.287812 -0.000001 C 6.681226 -10.662248 0.000000 C 3.141099 -12.079590 0.000001 C -0.651710 -12.509571 0.000002 C -4.383603 -11.742648 0.000001 C -7.768352 -9.975577 0.000001 C -10.460640 -7.280423 -0.000000 C -11.948311 -3.775400 -0.000001 C -12.511460 1.270047 -0.000002 C -11.623723 4.977964 -0.000001 C -9.559024 8.187355 -0.000001 C -6.657647 10.668539 0.000000 C -3.157675 12.172307 0.000001 C 0.639754 12.539052 0.000002 C 4.373875 11.777205 0.000001 C 7.722682 9.947716 0.000001 C 10.382882 7.214045 -0.000000 C 9.590784 8.216523 0.000000 C 11.636830 4.996242 -0.000001 C 12.517524 1.283873 -0.000001 C 11.954103 -3.764981 -0.000001 C 10.423797 -7.257900 -0.000001 C 7.765550 -9.981371 -0.000000 C 4.361378 -11.712037 0.000001 C 0.628103 -12.489839 0.000001 C -3.166238 -12.117869 0.000001 C -6.690375 -10.665985 0.000001 C -9.673743 -8.286487 0.000000 C -11.581112 -4.996460 -0.000001 C -12.435207 -1.274239 -0.000001 C -12.054880 3.776049 -0.000002 C -10.351747 7.185519 -0.000001 C -7.705581 9.934480 0.000000 C -4.375875 11.796351 0.000001 C -0.639707 12.543812 0.000001 C 3.155799 12.153674 0.000001 C 6.665067 10.667862 0.000001 C -12.504329 -0.003292 -0.000002 C 12.520257 0.008369 -0.000001 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.352799 4.818745 -0.000002 1 C 6.0000 0 12.011 20.889524 11.585518 -0.000001 2 C 6.0000 0 12.011 16.433160 17.242055 0.000001 3 C 6.0000 0 12.011 10.489210 21.325224 0.000002 4 C 6.0000 0 12.011 3.608604 23.484382 0.000003 5 C 6.0000 0 12.011 -3.609891 23.509573 0.000003 6 C 6.0000 0 12.011 -10.489043 21.351437 0.000001 7 C 6.0000 0 12.011 -16.383634 17.197348 -0.000001 8 C 6.0000 0 12.011 -20.842645 11.539777 -0.000002 9 C 6.0000 0 12.011 -23.364917 4.795258 -0.000003 10 C 6.0000 0 12.011 -23.125596 -4.791701 -0.000002 11 C 6.0000 0 12.011 -20.918458 -11.646331 -0.000001 12 C 6.0000 0 12.011 -16.558862 -17.345802 0.000001 13 C 6.0000 0 12.011 -10.514658 -21.278511 0.000002 14 C 6.0000 0 12.011 -3.629472 -23.429461 0.000003 15 C 6.0000 0 12.011 3.582388 -23.360532 0.000002 16 C 6.0000 0 12.011 10.483369 -21.245893 0.000001 17 C 6.0000 0 12.011 16.558375 -17.360778 -0.000001 18 C 6.0000 0 12.011 20.865720 -11.609015 -0.000002 19 C 6.0000 0 12.011 23.156908 -4.772434 -0.000003 20 C 6.0000 0 12.011 22.781958 7.161822 -0.000002 21 C 6.0000 0 12.011 23.538106 -2.390786 -0.000003 22 C 6.0000 0 12.011 21.864355 -9.415873 -0.000002 23 C 6.0000 0 12.011 18.269202 -15.661696 -0.000001 24 C 6.0000 0 12.011 12.625687 -20.148729 0.000001 25 C 6.0000 0 12.011 5.935817 -22.827116 0.000002 26 C 6.0000 0 12.011 -1.231554 -23.639664 0.000003 27 C 6.0000 0 12.011 -8.283810 -22.190390 0.000003 28 C 6.0000 0 12.011 -14.680057 -18.851108 0.000001 29 C 6.0000 0 12.011 -19.767744 -13.758005 -0.000000 30 C 6.0000 0 12.011 -22.579035 -7.134473 -0.000002 31 C 6.0000 0 12.011 -23.643232 2.400041 -0.000003 32 C 6.0000 0 12.011 -21.965653 9.406988 -0.000003 33 C 6.0000 0 12.011 -18.063937 15.471858 -0.000001 34 C 6.0000 0 12.011 -12.581130 20.160617 0.000001 35 C 6.0000 0 12.011 -5.967140 23.002327 0.000002 36 C 6.0000 0 12.011 1.208960 23.695375 0.000003 37 C 6.0000 0 12.011 8.265427 22.255692 0.000003 38 C 6.0000 0 12.011 14.593755 18.798460 0.000001 39 C 6.0000 0 12.011 19.620803 13.632569 -0.000000 40 C 6.0000 0 12.011 18.123955 15.526978 0.000000 41 C 6.0000 0 12.011 21.990422 9.441528 -0.000001 42 C 6.0000 0 12.011 23.654691 2.426168 -0.000003 43 C 6.0000 0 12.011 22.589981 -7.114783 -0.000003 44 C 6.0000 0 12.011 19.698121 -13.715444 -0.000002 45 C 6.0000 0 12.011 14.674763 -18.862058 -0.000000 46 C 6.0000 0 12.011 8.241810 -22.132542 0.000002 47 C 6.0000 0 12.011 1.186943 -23.602376 0.000003 48 C 6.0000 0 12.011 -5.983322 -22.899455 0.000003 49 C 6.0000 0 12.011 -12.642976 -20.155791 0.000002 50 C 6.0000 0 12.011 -18.280726 -15.659192 0.000000 51 C 6.0000 0 12.011 -21.885129 -9.441941 -0.000001 52 C 6.0000 0 12.011 -23.499136 -2.407963 -0.000003 53 C 6.0000 0 12.011 -22.780423 7.135698 -0.000003 54 C 6.0000 0 12.011 -19.561966 13.578664 -0.000002 55 C 6.0000 0 12.011 -14.561438 18.773446 0.000000 56 C 6.0000 0 12.011 -8.269206 22.291872 0.000002 57 C 6.0000 0 12.011 -1.208871 23.704370 0.000003 58 C 6.0000 0 12.011 5.963595 22.967115 0.000003 59 C 6.0000 0 12.011 12.595151 20.159338 0.000002 60 C 6.0000 0 12.011 -23.629758 -0.006220 -0.000003 61 C 6.0000 0 12.011 23.659858 0.015815 -0.000003 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.810698264225 0.00000000 0.00000000 C 2 1 0 3.810648886361 161.77082985 0.00000000 C 3 2 1 3.816054042407 162.71887912 0.00000000 C 4 3 2 3.816123728815 162.93510709 0.00000000 C 5 4 3 3.819886677212 162.77789881 0.00000000 C 6 5 4 3.815227485812 162.38231092 0.00000000 C 7 6 5 3.816048561800 162.24428667 0.00000000 C 8 7 6 3.811945248755 163.41684625 0.00000000 C 9 8 7 3.810457763669 162.26108246 0.00000000 C 10 9 8 5.074780867321 158.06554496 0.00000000 C 11 10 9 3.810715494930 163.58182642 0.00000000 C 12 11 10 3.797193741301 160.43534180 0.00000000 C 13 12 11 3.815900135028 160.46317692 0.00000000 C 14 13 12 3.817138593193 164.29857916 0.00000000 C 15 14 13 3.816526379381 162.10346030 0.00000000 C 16 15 14 3.819443768934 163.51118026 0.00000000 C 17 16 15 3.815944246501 164.43651722 0.00000000 C 18 17 16 3.802572177634 159.42848112 0.00000000 C 19 18 17 3.815524885268 161.69930753 0.00000000 C 1 2 3 1.276169718306 6.31060291 179.99999556 C 20 19 18 1.276354984299 170.56553984 0.00000000 C 19 18 17 1.275211816434 167.65330850 0.00000000 C 18 17 16 1.275944014313 167.79724289 0.00000000 C 17 16 15 1.273690973462 169.91768761 0.00000000 C 16 15 14 1.276969310068 167.77700726 0.00000000 C 15 14 13 1.273789624489 167.66083401 0.00000000 C 14 13 12 1.275328876285 169.18235087 0.00000000 C 13 12 11 1.273972263999 166.11466540 0.00000000 C 12 11 10 1.272592437111 169.26089107 0.00000000 C 11 10 9 1.273032308404 168.29795003 0.00000000 C 10 9 8 1.276022303900 166.12337559 0.00000000 C 9 8 7 1.275518790268 169.52541064 0.00000000 C 8 7 6 1.274508142449 169.41331616 0.00000000 C 7 6 5 1.273864652486 167.76912047 0.00000000 C 6 5 4 1.275955949555 167.65602885 0.00000000 C 5 4 3 1.274736388622 167.60284714 0.00000000 C 4 3 2 1.275633778679 168.21831374 0.00000000 C 3 2 1 1.275065413561 168.46802664 0.00000000 C 2 1 21 1.274435242375 168.21295246 180.00000000 C 3 2 1 1.274457939366 6.35958286 179.99999190 C 2 1 21 1.275379330411 7.17685333 0.00000000 C 1 2 3 1.276136316389 167.18873174 0.00000000 C 20 19 18 1.275306811686 4.92202238 180.00000296 C 19 18 17 1.274463792604 7.82887525 180.00000519 C 18 17 16 1.274628744826 5.95570850 180.00000342 C 26 16 27 1.274431572325 176.00807855 0.00000000 C 16 15 14 1.274058666394 5.21744780 180.00000191 C 28 14 29 1.273879759643 174.89783235 0.00000000 C 14 13 12 1.273354630911 5.23802782 179.99998965 C 13 12 11 1.275467044792 8.17976189 179.99999421 C 12 11 10 1.273744673507 5.83031339 179.99999129 C 11 10 9 1.276813410682 7.47603784 180.00000000 C 10 9 8 1.276545298304 6.48242178 180.00000427 C 9 8 7 1.274119147701 6.10937672 180.00000573 C 8 7 6 1.274919935860 5.68452861 180.00000296 C 36 6 37 1.274894636520 174.99294480 0.00000000 C 6 5 4 1.274740089348 4.83826059 180.00000148 C 38 4 39 1.274927561470 174.46946830 0.00000000 C 4 3 2 1.273798368641 5.51726509 179.99999121 C 53 11 31 1.272825896905 174.20702258 0.00000000 C 22 20 44 1.275147234700 173.80273852 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.201176098395 0.00000000 0.00000000 C 2 1 0 7.201082787755 161.77082985 0.00000000 C 3 2 1 7.211297052392 162.71887912 0.00000000 C 4 3 2 7.211428740619 162.93510709 0.00000000 C 5 4 3 7.218539682544 162.77789881 0.00000000 C 6 5 4 7.209735086794 162.38231092 0.00000000 C 7 6 5 7.211286695546 162.24428667 0.00000000 C 8 7 6 7.203532557649 163.41684625 0.00000000 C 9 8 7 7.200721618208 162.26108246 0.00000000 C 10 9 8 9.589946028899 158.06554496 0.00000000 C 11 10 9 7.201208659708 163.58182642 0.00000000 C 12 11 10 7.175656248499 160.43534180 0.00000000 C 13 12 11 7.211006209597 160.46317692 0.00000000 C 14 13 12 7.213346556357 164.29857916 0.00000000 C 15 14 13 7.212189639916 162.10346030 0.00000000 C 16 15 14 7.217702707197 163.51118026 0.00000000 C 17 16 15 7.211089568199 164.43651722 0.00000000 C 18 17 16 7.185820020198 159.42848112 0.00000000 C 19 18 17 7.210297090317 161.69930753 0.00000000 C 1 2 3 2.411611268003 6.31060291 179.99999556 C 20 19 18 2.411961369991 170.56553984 0.00000000 C 19 18 17 2.409801095800 167.65330850 0.00000000 C 18 17 16 2.411184749268 167.79724289 0.00000000 C 17 16 15 2.406927119091 169.91768761 0.00000000 C 16 15 14 2.413122277451 167.77700726 0.00000000 C 15 14 13 2.407113542514 167.66083401 0.00000000 C 14 13 12 2.410022306860 169.18235087 0.00000000 C 13 12 11 2.407458681170 166.11466540 0.00000000 C 12 11 10 2.404851186240 169.26089107 0.00000000 C 11 10 9 2.405682422518 168.29795003 0.00000000 C 10 9 8 2.411332695147 166.12337559 0.00000000 C 9 8 7 2.410381192277 169.52541064 0.00000000 C 8 7 6 2.408471344681 169.41331616 0.00000000 C 7 6 5 2.407255324882 167.76912047 0.00000000 C 6 5 4 2.411207303606 167.65602885 0.00000000 C 5 4 3 2.408902667439 167.60284714 0.00000000 C 4 3 2 2.410598488882 168.21831374 0.00000000 C 3 2 1 2.409524434466 168.46802664 0.00000000 C 2 1 21 2.408333583506 168.21295246 180.00000000 C 3 2 1 2.408376474604 6.35958286 179.99999190 C 2 1 21 2.410117651341 7.17685333 0.00000000 C 1 2 3 2.411548147527 167.18873174 0.00000000 C 20 19 18 2.409980610812 4.92202238 180.00000296 C 19 18 17 2.408387535619 7.82887525 180.00000519 C 18 17 16 2.408699250145 5.95570850 180.00000342 C 26 16 27 2.408326648117 176.00807855 0.00000000 C 16 15 14 2.407621958034 5.21744780 180.00000191 C 28 14 29 2.407283873271 174.89783235 0.00000000 C 14 13 12 2.406291523782 5.23802782 179.99998965 C 13 12 11 2.410283407499 8.17976189 179.99999421 C 12 11 10 2.407028597469 5.83031339 179.99999129 C 11 10 9 2.412827670308 7.47603784 180.00000000 C 10 9 8 2.412321011339 6.48242178 180.00000427 C 9 8 7 2.407736251141 6.10937672 180.00000573 C 8 7 6 2.409249521451 5.68452861 180.00000296 C 36 6 37 2.409201712628 174.99294480 0.00000000 C 6 5 4 2.408909660798 4.83826059 180.00000148 C 38 4 39 2.409263931766 174.46946830 0.00000000 C 4 3 2 2.407130066568 5.51726509 179.99999121 C 53 11 31 2.405292361312 174.20702258 0.00000000 C 22 20 44 2.409679054010 173.80273852 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28166 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69589 la=0 lb=0: 7954 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.92 MB left = 7452.08 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.620441978560 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.058e-08 Time for diagonalization ... 0.183 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.047e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.229 sec Total time needed ... 0.435 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 ... 1.0000e-11 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 ... 375856 Total number of batches ... 5893 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 10.9 sec Maximum memory used throughout the entire GUESS-calculation: 95.8 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 -2360.3744739351850512 0.00e+00 2.40e-03 6.26e-03 4.13e-02 0.700 1.8 Warning: op=0 Small HOMO/LUMO gap ( 0.026) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3814365876087322 -6.96e-03 2.06e-03 4.84e-03 2.91e-02 0.700 2.8 ***Turning on AO-DIIS*** 3 -2360.3866086224788887 -5.17e-03 1.70e-03 4.08e-03 2.04e-02 0.700 1.8 4 -2360.3902135143325722 -3.60e-03 4.19e-03 1.01e-02 1.43e-02 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.3986433718919216 -8.43e-03 1.93e-04 6.11e-04 2.61e-04 2.6 *** Restarting incremental Fock matrix formation *** 6 -2360.3986836343874529 -4.03e-05 2.22e-04 4.04e-04 5.43e-04 1.6 7 -2360.3987327018749056 -4.91e-05 5.10e-04 1.34e-03 3.99e-04 1.4 8 -2360.3987209624792740 1.17e-05 1.95e-04 5.16e-04 6.44e-04 1.9 9 -2360.3987515933586110 -3.06e-05 2.00e-04 6.46e-04 2.55e-04 1.6 10 -2360.3987473643846897 4.23e-06 1.19e-04 4.48e-04 2.05e-04 1.7 11 -2360.3987586451303287 -1.13e-05 6.68e-05 2.24e-04 6.13e-05 1.8 12 -2360.3987564950466549 2.15e-06 4.53e-05 1.70e-04 1.43e-04 1.9 13 -2360.3987592333178327 -2.74e-06 2.25e-05 8.64e-05 2.42e-05 2.0 14 -2360.3987588791869712 3.54e-07 1.61e-05 6.56e-05 6.15e-05 2.0 15 -2360.3987592964522264 -4.17e-07 5.13e-06 2.18e-05 3.88e-06 2.3 16 -2360.3987592790845156 1.74e-08 3.22e-06 1.57e-05 7.28e-06 2.1 17 -2360.3987593283036404 -4.92e-08 5.12e-06 1.62e-05 1.22e-06 2.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.39875927890807 Eh -64229.71562 eV Components: Nuclear Repulsion : 3936.62044197855994 Eh 107120.88815 eV Electronic Energy : -6297.01920125746801 Eh -171350.60376 eV One Electron Energy: -10994.18672112533386 Eh -299167.03004 eV Two Electron Energy: 4697.16751986786585 Eh 127816.42628 eV Virial components: Potential Energy : -4711.00970041582150 Eh -128193.09116 eV Kinetic Energy : 2350.61094113691297 Eh 63963.37554 eV Virial Ratio : 2.00416394647481 DFT components: N(Alpha) : 185.999999186958 electrons N(Beta) : 185.999999186958 electrons N(Total) : 371.999998373916 electrons E(X) : -321.805893465328 Eh E(C) : -12.136335791937 Eh E(XC) : -333.942229257265 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.9219e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6216e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.1164e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6119e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2214e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.9979e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 44 sec Finished LeanSCF after 45.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 66.4 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 69.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023690626 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003226074 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.419223830576 ------------------------- -------------------- ************************************************************ * 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 : 0.000020297 0.000003594 -0.000000000 2 C : 0.000017623 0.000009906 -0.000000000 3 C : 0.000013123 0.000014030 0.000000000 4 C : 0.000008416 0.000017309 0.000000000 5 C : 0.000003034 0.000019455 0.000000000 6 C : -0.000002979 0.000019937 0.000000000 7 C : -0.000008897 0.000017913 0.000000000 8 C : -0.000012742 0.000013372 -0.000000000 9 C : -0.000017110 0.000009886 -0.000000000 10 C : -0.000021260 0.000003778 -0.000000000 11 C : -0.000015316 -0.000002808 -0.000000000 12 C : -0.000019171 -0.000009597 -0.000000000 13 C : -0.000014377 -0.000016186 0.000000000 14 C : -0.000007602 -0.000016213 0.000000000 15 C : -0.000003066 -0.000020032 0.000000000 16 C : 0.000003122 -0.000018561 0.000000000 17 C : 0.000007271 -0.000016191 0.000000000 18 C : 0.000015246 -0.000016739 -0.000000000 19 C : 0.000018102 -0.000008989 -0.000000000 20 C : 0.000016046 -0.000003114 -0.000000000 21 C : 0.000020021 0.000005946 -0.000000000 22 C : 0.000016932 -0.000001919 -0.000000000 23 C : 0.000017889 -0.000006697 -0.000000000 24 C : 0.000018286 -0.000015736 -0.000000000 25 C : 0.000009134 -0.000016472 0.000000000 26 C : 0.000004320 -0.000016461 0.000000000 27 C : -0.000000905 -0.000019842 0.000000000 28 C : -0.000006178 -0.000016786 0.000000000 29 C : -0.000011440 -0.000016342 0.000000000 30 C : -0.000020230 -0.000013577 -0.000000000 31 C : -0.000015925 -0.000004162 -0.000000000 32 C : -0.000019788 0.000001297 -0.000000000 33 C : -0.000019968 0.000008804 -0.000000000 34 C : -0.000014227 0.000012520 -0.000000000 35 C : -0.000010219 0.000016275 0.000000000 36 C : -0.000004789 0.000018958 0.000000000 37 C : 0.000001068 0.000018832 0.000000000 38 C : 0.000006553 0.000017826 0.000000000 39 C : 0.000011629 0.000015291 0.000000000 40 C : 0.000016564 0.000011853 -0.000000000 41 C : 0.000014921 0.000013192 0.000000000 42 C : 0.000019912 0.000008489 -0.000000000 43 C : 0.000019527 0.000001361 -0.000000000 44 C : 0.000016157 -0.000004504 -0.000000000 45 C : 0.000019039 -0.000012599 -0.000000000 46 C : 0.000012114 -0.000017165 0.000000000 47 C : 0.000005691 -0.000016004 0.000000000 48 C : 0.000001228 -0.000018978 0.000000000 49 C : -0.000004634 -0.000017842 0.000000000 50 C : -0.000009047 -0.000015863 0.000000000 51 C : -0.000017805 -0.000015624 0.000000000 52 C : -0.000018439 -0.000006730 -0.000000000 53 C : -0.000016112 -0.000001808 -0.000000000 54 C : -0.000020665 0.000006307 -0.000000000 55 C : -0.000015816 0.000011450 -0.000000000 56 C : -0.000011644 0.000014919 0.000000000 57 C : -0.000006902 0.000018592 0.000000000 58 C : -0.000000923 0.000018999 0.000000000 59 C : 0.000004652 0.000018246 0.000000000 60 C : 0.000009882 0.000016163 0.000000000 61 C : -0.000016548 -0.000000506 -0.000000000 62 C : 0.000016922 -0.000000453 -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 ... 0.0001541452 RMS gradient ... 0.0000113025 MAX gradient ... 0.0000212597 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000584037 -0.000399083 -0.000000001 2 C : -0.002024373 -0.000329687 -0.000000000 3 C : 0.000463210 -0.001459282 -0.000000001 4 C : 0.000973498 0.000281608 0.000000000 5 C : 0.000507478 0.002073957 0.000000001 6 C : -0.000469950 0.002087363 0.000000001 7 C : -0.001155561 0.000464124 0.000000000 8 C : -0.000172629 -0.001261165 -0.000000001 9 C : 0.002313356 -0.000022365 0.000000001 10 C : -0.001393903 -0.000795470 -0.000000001 11 C : 0.001074390 -0.003211810 0.000000000 12 C : 0.003293982 -0.001281286 0.000000000 13 C : 0.000979928 0.000637137 -0.000000001 14 C : 0.000345997 -0.000605196 0.000000000 15 C : 0.000469515 -0.002291579 0.000000001 16 C : -0.000343917 -0.002092509 0.000000001 17 C : -0.000333641 -0.000638273 0.000000000 18 C : -0.000283895 0.000747176 -0.000000001 19 C : -0.002574159 -0.000383063 0.000000001 20 C : -0.000346850 0.000000400 0.000000000 21 C : -0.000742890 -0.001031600 0.000000000 22 C : 0.001748903 0.000600636 -0.000000001 23 C : 0.001329375 -0.002085554 -0.000000001 24 C : -0.000466080 -0.004113536 0.000000000 25 C : -0.005850660 -0.002817794 0.000000002 26 C : -0.000227010 0.001394841 -0.000000000 27 C : -0.005566505 0.000228279 0.000000000 28 C : -0.001176417 0.000863295 -0.000000000 29 C : -0.005301428 0.003213367 -0.000000001 30 C : -0.005967389 0.004642426 -0.000000001 31 C : 0.001361914 0.001372117 0.000000001 32 C : -0.001483151 -0.004075864 -0.000000001 33 C : -0.000949568 0.003043668 -0.000000001 34 C : 0.002152387 0.003209320 0.000000001 35 C : 0.005704018 0.003221745 0.000000002 36 C : 0.000768727 -0.001016975 -0.000000000 37 C : 0.005141585 -0.001193469 -0.000000000 38 C : 0.000782086 -0.000615226 -0.000000000 39 C : 0.004509319 -0.002761714 -0.000000000 40 C : 0.002749297 -0.002788067 -0.000000001 41 C : -0.002300510 0.003517708 0.000000001 42 C : 0.001059364 0.003149894 -0.000000000 43 C : 0.001769507 -0.000823159 -0.000000001 44 C : -0.001105833 0.001062838 0.000000001 45 C : 0.003089511 0.003771334 -0.000000001 46 C : 0.004731322 0.002864902 -0.000000000 47 C : 0.001513214 0.000899588 -0.000000001 48 C : 0.004996830 0.001323921 -0.000000001 49 C : -0.000174307 0.001623575 -0.000000001 50 C : 0.005949976 -0.002879209 0.000000001 51 C : 0.001529546 -0.002626915 0.000000001 52 C : -0.000951092 -0.001132389 -0.000000000 53 C : -0.001861700 0.004015785 -0.000000001 54 C : 0.000794048 -0.000685466 0.000000001 55 C : -0.002798204 -0.002935307 -0.000000001 56 C : -0.004554943 -0.002965556 -0.000000001 57 C : -0.000618134 -0.000554115 -0.000000000 58 C : -0.005145796 -0.001158871 -0.000000001 59 C : -0.000837841 -0.000995535 -0.000000000 60 C : -0.005829533 0.003242370 0.000000001 61 C : 0.003107646 0.000340967 0.000000002 62 C : -0.002786098 0.000132747 0.000000001 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000009 0.0000000009 -0.0000254302 Norm of the Cartesian gradient ... 0.0278113610 RMS gradient ... 0.0020392279 MAX gradient ... 0.0059673886 ------- TIMINGS ------- Total SCF gradient time .... 1.297 sec Densities .... 0.040 sec ( 3.1%) One electron gradient .... 0.089 sec ( 6.8%) RI-J Coulomb gradient .... 0.402 sec ( 31.0%) XC gradient .... 0.647 sec ( 49.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.5 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.419223831 Eh Current gradient norm .... 0.027811361 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 .... 0.992014706 Lowest eigenvalues of augmented Hessian: -0.000980908 0.009999984 0.009999986 0.009999996 0.009999997 Length of the computed step .... 0.127137482 The final length of the internal step .... 0.127137482 Converting the step to Cartesian space: Initial RMS(Int)= 0.0087525052 Transforming coordinates: Iter 0: RMS(Cart)= 0.0236729657 RMS(Int)= 0.0087524649 done Storing new coordinates .... done The predicted energy change is .... -0.000498382 Previously predicted energy change .... -0.003103388 Actually observed energy change .... -0.003585980 Ratio of predicted to observed change .... 1.155504998 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0035859799 0.0000050000 NO RMS gradient 0.0013930969 0.0001000000 NO MAX gradient 0.0049287489 0.0003000000 NO RMS step 0.0087525052 0.0020000000 NO MAX step 0.0505691701 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0268 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 3,C 0) 11.0740 -0.000199 0.0107 11.0847 2. B(C 6,C 0) 19.9311 -0.000059 0.0062 19.9373 3. B(C 6,C 3) 11.1012 0.000015 0.0025 11.1037 4. B(C 9,C 3) 19.9363 -0.000011 0.0054 19.9417 5. B(C 9,C 6) 11.0988 0.000031 0.0080 11.1068 6. B(C 9,C 0) 24.7220 0.000009 -0.0033 24.7186 7. B(C 20,C 0) 1.2762 0.001001 0.0001 1.2763 8. B(C 21,C 19) 1.2764 -0.000535 -0.0004 1.2759 9. B(C 22,C 18) 1.2752 -0.001348 0.0017 1.2769 10. B(C 23,C 3) 20.0009 0.000258 -0.0101 19.9908 11. B(C 23,C 6) 24.8037 0.000319 -0.0127 24.7911 12. B(C 23,C 17) 1.2759 -0.001344 -0.0001 1.2758 13. B(C 23,C 9) 24.5477 0.000201 -0.0205 24.5272 14. B(C 23,C 0) 11.1667 0.000469 -0.0207 11.1459 15. B(C 24,C 16) 1.2737 -0.001965 0.0030 1.2767 16. B(C 25,C 15) 1.2770 -0.000684 -0.0016 1.2754 17. B(C 26,C 23) 11.1495 0.000311 -0.0104 11.1392 18. B(C 26,C 0) 19.9007 0.000447 -0.0175 19.8832 19. B(C 26,C 3) 24.5895 0.000123 -0.0043 24.5851 20. B(C 26,C 6) 24.3070 0.000052 -0.0045 24.3026 21. B(C 26,C 14) 1.2738 -0.001196 0.0027 1.2765 22. B(C 26,C 9) 19.0682 -0.000149 -0.0139 19.0543 23. B(C 27,C 13) 1.2753 -0.002292 -0.0010 1.2743 24. B(C 28,C 12) 1.2740 -0.001345 0.0023 1.2763 25. B(C 29,C 23) 20.1535 0.000277 -0.0133 20.1402 26. B(C 29,C 3) 24.5159 -0.000017 -0.0118 24.5042 27. B(C 29,C 11) 1.2726 -0.004929 0.0015 1.2741 28. B(C 29,C 26) 11.1157 -0.000046 0.0037 11.1194 29. B(C 29,C 0) 24.8459 0.000197 -0.0160 24.8299 30. B(C 29,C 9) 10.0008 -0.000169 -0.0268 9.9740 31. B(C 29,C 6) 19.2170 -0.000048 -0.0155 19.2015 32. B(C 30,C 10) 1.2730 -0.002386 0.0008 1.2739 33. B(C 31,C 9) 1.2760 0.000496 -0.0011 1.2750 34. B(C 32,C 8) 1.2755 -0.000627 0.0017 1.2772 35. B(C 33,C 7) 1.2745 -0.001541 0.0008 1.2753 36. B(C 34,C 6) 1.2739 -0.001687 0.0033 1.2771 37. B(C 35,C 5) 1.2760 -0.000625 -0.0010 1.2749 38. B(C 36,C 4) 1.2747 -0.000459 0.0024 1.2771 39. B(C 37,C 3) 1.2756 -0.001017 -0.0016 1.2740 40. B(C 38,C 2) 1.2751 -0.000368 0.0020 1.2771 41. B(C 39,C 1) 1.2744 -0.001408 -0.0003 1.2741 42. B(C 40,C 39) 1.2776 0.002421 0.0009 1.2786 43. B(C 40,C 2) 1.2745 -0.001718 0.0010 1.2754 44. B(C 41,C 20) 1.2770 0.001746 -0.0025 1.2745 45. B(C 41,C 1) 1.2754 -0.000721 0.0017 1.2770 46. B(C 42,C 0) 1.2761 -0.000491 -0.0005 1.2756 47. B(C 43,C 22) 1.2768 0.000130 -0.0023 1.2745 48. B(C 43,C 19) 1.2753 -0.000571 0.0003 1.2756 49. B(C 44,C 23) 1.2777 0.001920 0.0006 1.2783 50. B(C 44,C 18) 1.2745 -0.002849 0.0002 1.2746 51. B(C 45,C 24) 1.2804 0.004522 -0.0054 1.2749 52. B(C 45,C 17) 1.2746 -0.001020 0.0019 1.2765 53. B(C 46,C 25) 1.2744 -0.000783 0.0020 1.2765 54. B(C 46,C 16) 1.2756 -0.002530 -0.0012 1.2744 55. B(C 47,C 26) 1.2800 0.003722 -0.0056 1.2744 56. B(C 47,C 15) 1.2741 -0.001379 0.0025 1.2766 57. B(C 48,C 27) 1.2739 -0.000875 0.0022 1.2761 58. B(C 48,C 14) 1.2768 -0.000341 -0.0013 1.2754 59. B(C 49,C 28) 1.2801 0.004868 -0.0055 1.2746 60. B(C 49,C 13) 1.2734 -0.001724 0.0033 1.2767 61. B(C 50,C 29) 1.2773 0.001786 0.0010 1.2782 62. B(C 50,C 12) 1.2755 -0.001092 0.0000 1.2755 63. B(C 51,C 30) 1.2751 -0.001445 -0.0021 1.2730 64. B(C 51,C 11) 1.2737 -0.002251 0.0029 1.2766 65. B(C 52,C 10) 1.2768 0.000944 -0.0012 1.2756 66. B(C 53,C 32) 1.2769 0.001724 -0.0027 1.2742 67. B(C 53,C 9) 1.2765 0.001303 0.0001 1.2766 68. B(C 54,C 33) 1.2775 0.002265 0.0009 1.2784 69. B(C 54,C 8) 1.2741 -0.001728 -0.0002 1.2739 70. B(C 55,C 34) 1.2795 0.004881 -0.0052 1.2743 71. B(C 55,C 7) 1.2749 -0.000535 0.0021 1.2770 72. B(C 56,C 35) 1.2749 -0.000096 0.0023 1.2772 73. B(C 56,C 6) 1.2758 -0.000891 -0.0017 1.2740 74. B(C 57,C 36) 1.2795 0.004783 -0.0055 1.2740 75. B(C 57,C 5) 1.2747 -0.000458 0.0024 1.2771 76. B(C 58,C 37) 1.2749 -0.000051 0.0023 1.2772 77. B(C 58,C 4) 1.2759 -0.000650 -0.0010 1.2749 78. B(C 59,C 38) 1.2795 0.004902 -0.0051 1.2744 79. B(C 59,C 3) 1.2738 -0.001775 0.0033 1.2771 80. B(C 60,C 52) 1.2728 -0.003233 0.0010 1.2738 81. B(C 60,C 31) 1.2734 -0.003506 0.0013 1.2747 82. B(C 61,C 42) 1.2755 -0.001354 0.0002 1.2757 83. B(C 61,C 21) 1.2751 -0.001281 0.0001 1.2753 84. A(C 20,C 0,C 42) 173.50 -0.000308 0.16 173.66 85. L(C 39,C 1,C 41,C 20, 1) 175.39 0.000799 -0.21 175.18 86. L(C 39,C 1,C 41,C 20, 2) 180.00 0.000000 -0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 -0.000000 -0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.83 0.000435 -0.16 174.67 89. A(C 37,C 3,C 59) 173.74 -0.000191 0.02 173.75 90. A(C 36,C 4,C 58) 172.64 -0.001816 0.55 173.18 91. A(C 35,C 5,C 57) 172.49 -0.001925 0.57 173.07 92. A(C 34,C 6,C 56) 173.31 -0.000476 0.08 173.39 93. L(C 33,C 7,C 55,C 54, 2) 180.00 0.000000 -0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 175.10 0.000870 -0.24 174.86 95. L(C 32,C 8,C 54,C 53, 2) 180.00 0.000000 -0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 175.63 0.000675 -0.21 175.42 97. A(C 31,C 9,C 53) 172.61 -0.002546 0.49 173.10 98. A(C 30,C 10,C 52) 175.77 0.002854 -0.60 175.18 99. L(C 29,C 11,C 51,C 30, 1) 175.09 0.000597 -0.19 174.90 100. L(C 29,C 11,C 51,C 30, 2) 180.00 -0.000000 0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.29 -0.000136 0.01 174.31 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000000 -0.00 180.00 103. A(C 27,C 13,C 49) 174.42 0.000301 0.02 174.44 104. A(C 26,C 14,C 48) 172.32 -0.002213 0.62 172.94 105. A(C 25,C 15,C 47) 172.99 -0.001848 0.46 173.46 106. A(C 24,C 16,C 46) 174.46 -0.000140 0.03 174.50 107. L(C 23,C 17,C 45,C 44, 1) 173.75 -0.000134 0.10 173.85 108. L(C 23,C 17,C 45,C 44, 2) 180.00 0.000000 -0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 175.48 0.001409 -0.37 175.11 110. L(C 22,C 18,C 44,C 43, 2) 180.00 0.000000 -0.00 180.00 111. A(C 21,C 19,C 43) 175.49 0.000957 -0.32 175.16 112. L(C 0,C 20,C 41,C 1, 1) 174.54 0.000163 0.01 174.55 113. L(C 0,C 20,C 41,C 1, 2) 180.00 -0.000000 0.00 180.00 114. A(C 19,C 21,C 61) 173.80 -0.000398 0.00 173.81 115. A(C 18,C 22,C 43) 173.02 -0.000989 0.23 173.25 116. A(C 17,C 23,C 44) 171.09 -0.001742 0.56 171.65 117. A(C 16,C 24,C 45) 174.99 0.000590 -0.11 174.89 118. L(C 15,C 25,C 46,C 47, 2) 180.00 -0.000000 -0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 176.01 0.001075 -0.34 175.67 120. L(C 14,C 26,C 47,C 48, 2) 180.00 0.000000 -0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.11 -0.000105 -0.12 173.99 122. L(C 13,C 27,C 48,C 49, 2) 180.00 0.000000 -0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.90 0.001095 -0.22 174.68 124. A(C 12,C 28,C 49) 173.94 0.000048 0.00 173.94 125. A(C 11,C 29,C 50) 170.56 -0.003995 0.69 171.25 126. L(C 10,C 30,C 51,C 11, 2) 180.00 0.000000 0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 176.39 0.003377 -0.63 175.76 128. A(C 9,C 31,C 60) 173.05 -0.001175 0.30 173.35 129. A(C 8,C 32,C 53) 171.97 -0.002757 0.66 172.62 130. A(C 7,C 33,C 54) 174.11 -0.000392 0.15 174.27 131. A(C 6,C 34,C 55) 174.64 0.000548 -0.14 174.50 132. L(C 5,C 35,C 56,C 57, 2) 180.00 -0.000000 -0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.99 0.000611 -0.19 174.80 134. L(C 4,C 36,C 57,C 58, 2) 180.00 0.000000 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 175.19 0.000896 -0.22 174.97 136. L(C 3,C 37,C 58,C 59, 2) 180.00 0.000000 -0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.47 0.000608 -0.19 174.28 138. A(C 2,C 38,C 59) 174.02 0.000105 -0.07 173.94 139. A(C 1,C 39,C 40) 173.48 -0.000729 0.19 173.67 140. A(C 2,C 40,C 39) 173.72 -0.000829 0.24 173.96 141. A(C 1,C 41,C 20) 171.97 -0.002107 0.58 172.55 142. A(C 0,C 42,C 61) 172.93 -0.001095 0.27 173.20 143. L(C 19,C 43,C 22,C 18, 2) 180.00 0.000000 -0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 176.10 0.001596 -0.41 175.69 145. A(C 18,C 44,C 23) 172.71 -0.000921 0.29 173.01 146. A(C 17,C 45,C 24) 173.57 -0.000019 0.02 173.59 147. L(C 16,C 46,C 25,C 24, 2) 180.00 -0.000000 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 175.18 0.000725 -0.23 174.95 149. L(C 15,C 47,C 26,C 25, 1) 175.12 0.000388 -0.20 174.92 150. L(C 15,C 47,C 26,C 25, 2) 180.00 -0.000000 0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000000 0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 175.56 0.001224 -0.28 175.28 153. A(C 13,C 49,C 28) 175.17 0.000947 -0.14 175.04 154. A(C 12,C 50,C 29) 172.44 -0.002748 0.64 173.07 155. A(C 11,C 51,C 30) 173.06 0.000168 0.10 173.15 156. A(C 10,C 52,C 60) 174.21 0.001393 -0.26 173.94 157. L(C 9,C 53,C 32,C 8, 2) 180.00 0.000000 -0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.29 -0.001311 0.20 174.49 159. A(C 8,C 54,C 33) 173.78 -0.000536 0.15 173.93 160. A(C 7,C 55,C 34) 174.15 0.000420 -0.11 174.04 161. L(C 6,C 56,C 35,C 34, 2) 180.00 -0.000000 0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 174.19 0.000380 -0.14 174.05 163. L(C 5,C 57,C 36,C 35, 2) 180.00 -0.000000 0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 175.15 0.000863 -0.21 174.93 165. L(C 4,C 58,C 37,C 36, 2) 180.00 -0.000000 0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 175.21 0.000780 -0.23 174.99 167. A(C 3,C 59,C 38) 174.72 0.000486 -0.14 174.58 168. L(C 31,C 60,C 52,C 9, 2) 180.00 -0.000000 0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 177.21 0.003661 -0.84 176.37 170. L(C 21,C 61,C 42,C 19, 2) 180.00 -0.000000 0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 176.98 0.002531 -0.68 176.30 172. D(C 35,C 5,C 4,C 58) 0.00 0.000000 -0.00 -0.00 173. D(C 25,C 15,C 14,C 48) 0.00 0.000000 -0.00 -0.00 174. D(C 61,C 21,C 19,C 43) 0.00 0.000000 -0.00 -0.00 175. D(C 18,C 22,C 19,C 21) 0.00 0.000000 -0.00 -0.00 176. D(C 45,C 24,C 16,C 46) 0.00 0.000000 -0.00 -0.00 177. D(C 15,C 25,C 16,C 24) 0.00 0.000000 -0.00 -0.00 178. D(C 13,C 27,C 14,C 26) -0.00 -0.000000 0.00 0.00 179. D(C 60,C 31,C 9,C 53) -0.00 -0.000000 -0.00 -0.00 180. D(C 8,C 32,C 9,C 31) 0.00 0.000000 -0.00 -0.00 181. D(C 55,C 34,C 6,C 56) 0.00 0.000000 -0.00 -0.00 182. D(C 5,C 35,C 6,C 34) 0.00 0.000000 -0.00 -0.00 183. D(C 3,C 37,C 4,C 36) -0.00 -0.000000 0.00 0.00 184. D(C 2,C 40,C 39,C 1) -0.00 -0.000000 0.00 0.00 185. D(C 39,C 40,C 38,C 59) -0.00 -0.000000 0.00 0.00 186. D(C 1,C 41,C 0,C 42) -0.00 -0.000000 0.00 0.00 187. D(C 20,C 41,C 39,C 40) -0.00 -0.000000 0.00 0.00 188. D(C 0,C 42,C 21,C 19) -0.00 -0.000000 0.00 0.00 189. D(C 61,C 42,C 0,C 20) -0.00 -0.000000 0.00 0.00 190. D(C 18,C 44,C 23,C 17) 0.00 0.000000 -0.00 -0.00 191. D(C 23,C 44,C 22,C 43) 0.00 0.000000 -0.00 -0.00 192. D(C 17,C 45,C 24,C 16) 0.00 0.000000 -0.00 -0.00 193. D(C 24,C 45,C 23,C 44) 0.00 0.000000 -0.00 -0.00 194. D(C 16,C 46,C 15,C 47) 0.00 0.000000 -0.00 -0.00 195. D(C 14,C 48,C 13,C 49) -0.00 -0.000000 0.00 0.00 196. D(C 13,C 49,C 28,C 12) -0.00 -0.000000 0.00 0.00 197. D(C 28,C 49,C 13,C 27) -0.00 -0.000000 0.00 0.00 198. D(C 12,C 50,C 29,C 11) -0.00 -0.000000 0.00 0.00 199. D(C 29,C 50,C 28,C 49) -0.00 -0.000000 0.00 0.00 200. D(C 30,C 51,C 29,C 50) -0.00 -0.000000 0.00 0.00 201. D(C 11,C 51,C 10,C 52) -0.00 -0.000000 0.00 0.00 202. D(C 60,C 52,C 10,C 30) -0.00 -0.000000 0.00 0.00 203. D(C 10,C 52,C 31,C 9) -0.00 -0.000000 0.00 0.00 204. D(C 8,C 54,C 33,C 7) 0.00 0.000000 -0.00 -0.00 205. D(C 33,C 54,C 32,C 53) 0.00 0.000000 -0.00 -0.00 206. D(C 7,C 55,C 34,C 6) 0.00 0.000000 -0.00 -0.00 207. D(C 34,C 55,C 33,C 54) 0.00 0.000000 -0.00 -0.00 208. D(C 6,C 56,C 5,C 57) 0.00 0.000000 -0.00 -0.00 209. D(C 4,C 58,C 3,C 59) -0.00 -0.000000 0.00 0.00 210. D(C 3,C 59,C 38,C 2) -0.00 -0.000000 0.00 0.00 211. D(C 38,C 59,C 3,C 37) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.198 %) Internal coordinates : 0.000 s ( 0.475 %) B/P matrices and projection : 0.008 s (50.587 %) Hessian update/contruction : 0.001 s ( 5.388 %) Making the step : 0.004 s (25.415 %) Converting the step to Cartesian: 0.001 s ( 4.234 %) Storing new data : 0.000 s ( 0.264 %) Checking convergence : 0.000 s ( 0.706 %) Final printing : 0.002 s (12.721 %) Total time : 0.015 s Time for energy+gradient : 103.156 s Time for complete geometry iter : 115.436 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.358483 2.541168 0.000003 C 11.041868 6.118193 0.000001 C 8.692054 9.121466 -0.000002 C 5.552798 11.290713 -0.000004 C 1.909767 12.423123 -0.000004 C -1.908643 12.434068 -0.000003 C -5.550870 11.301936 -0.000001 C -8.667338 9.100351 0.000001 C -11.013851 6.093375 0.000003 C -12.360112 2.527193 0.000004 C -12.301370 -2.544276 0.000003 C -11.084777 -6.156134 0.000001 C -8.751698 -9.160422 -0.000002 C -5.560680 -11.252445 -0.000003 C -1.916164 -12.383396 -0.000004 C 1.899096 -12.354009 -0.000003 C 5.551133 -11.241543 -0.000001 C 8.757852 -9.174567 0.000001 C 11.057188 -6.141818 0.000003 C 12.292692 -2.532545 0.000004 C 12.047685 3.779061 0.000002 C 12.490895 -1.272099 0.000004 C 11.593385 -4.982971 0.000004 C 9.660992 -8.273428 0.000002 C 6.686054 -10.656812 -0.000001 C 3.144866 -12.080731 -0.000003 C -0.645087 -12.500351 -0.000004 C -4.382219 -11.737271 -0.000004 C -7.759101 -9.962645 -0.000002 C -10.453846 -7.262999 0.000000 C -12.003893 -3.782899 0.000002 C -12.529931 1.263601 0.000004 C -11.602260 4.959805 0.000004 C -9.550179 8.180002 0.000002 C -6.661534 10.671433 -0.000001 C -3.156551 12.172912 -0.000003 C 0.637867 12.538984 -0.000004 C 4.377934 11.783485 -0.000004 C 7.720835 9.950741 -0.000002 C 10.370405 7.201015 0.000000 C 9.580870 8.206685 -0.000001 C 11.621374 4.980199 0.000002 C 12.530615 1.277246 0.000004 C 11.988993 -3.771417 0.000004 C 10.425211 -7.248740 0.000003 C 7.762809 -9.974157 0.000000 C 4.367451 -11.713835 -0.000002 C 0.629142 -12.483697 -0.000004 C -3.162222 -12.111279 -0.000004 C -6.688720 -10.654687 -0.000003 C -9.659268 -8.264242 -0.000001 C -11.615964 -4.995315 0.000002 C -12.493909 -1.283342 0.000004 C -12.039323 3.762865 0.000004 C -10.338643 7.173646 0.000003 C -7.704288 9.938962 0.000000 C -4.377839 11.799161 -0.000002 C -0.636116 12.542880 -0.000004 C 3.156741 12.157612 -0.000004 C 6.669688 10.671385 -0.000003 C -12.552244 -0.010890 0.000004 C 12.551895 0.001695 0.000004 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.354148 4.802112 0.000006 1 C 6.0000 0 12.011 20.866106 11.561710 0.000002 2 C 6.0000 0 12.011 16.425602 17.237072 -0.000003 3 C 6.0000 0 12.011 10.493267 21.336355 -0.000007 4 C 6.0000 0 12.011 3.608936 23.476300 -0.000008 5 C 6.0000 0 12.011 -3.606813 23.496984 -0.000006 6 C 6.0000 0 12.011 -10.489625 21.357565 -0.000003 7 C 6.0000 0 12.011 -16.378894 17.197172 0.000002 8 C 6.0000 0 12.011 -20.813161 11.514810 0.000006 9 C 6.0000 0 12.011 -23.357227 4.775703 0.000008 10 C 6.0000 0 12.011 -23.246220 -4.807985 0.000006 11 C 6.0000 0 12.011 -20.947193 -11.633407 0.000002 12 C 6.0000 0 12.011 -16.538312 -17.310689 -0.000003 13 C 6.0000 0 12.011 -10.508163 -21.264039 -0.000007 14 C 6.0000 0 12.011 -3.621025 -23.401227 -0.000008 15 C 6.0000 0 12.011 3.588772 -23.345694 -0.000006 16 C 6.0000 0 12.011 10.490122 -21.243438 -0.000003 17 C 6.0000 0 12.011 16.549943 -17.337419 0.000002 18 C 6.0000 0 12.011 20.895058 -11.606353 0.000006 19 C 6.0000 0 12.011 23.229822 -4.785817 0.000008 20 C 6.0000 0 12.011 22.766826 7.141390 0.000005 21 C 6.0000 0 12.011 23.604372 -2.403919 0.000008 22 C 6.0000 0 12.011 21.908322 -9.416451 0.000007 23 C 6.0000 0 12.011 18.256630 -15.634514 0.000004 24 C 6.0000 0 12.011 12.634810 -20.138456 -0.000001 25 C 6.0000 0 12.011 5.942936 -22.829274 -0.000005 26 C 6.0000 0 12.011 -1.219037 -23.622239 -0.000008 27 C 6.0000 0 12.011 -8.281194 -22.180227 -0.000007 28 C 6.0000 0 12.011 -14.662576 -18.826670 -0.000004 29 C 6.0000 0 12.011 -19.754905 -13.725080 0.000000 30 C 6.0000 0 12.011 -22.684071 -7.148644 0.000005 31 C 6.0000 0 12.011 -23.678138 2.387860 0.000008 32 C 6.0000 0 12.011 -21.925095 9.372673 0.000007 33 C 6.0000 0 12.011 -18.047222 15.457964 0.000004 34 C 6.0000 0 12.011 -12.588475 20.166086 -0.000001 35 C 6.0000 0 12.011 -5.965017 23.003471 -0.000005 36 C 6.0000 0 12.011 1.205393 23.695246 -0.000007 37 C 6.0000 0 12.011 8.273096 22.267559 -0.000007 38 C 6.0000 0 12.011 14.590264 18.804176 -0.000004 39 C 6.0000 0 12.011 19.597226 13.607946 0.000000 40 C 6.0000 0 12.011 18.105219 15.508387 -0.000002 41 C 6.0000 0 12.011 21.961214 9.411211 0.000003 42 C 6.0000 0 12.011 23.679431 2.413646 0.000007 43 C 6.0000 0 12.011 22.655914 -7.126945 0.000008 44 C 6.0000 0 12.011 19.700794 -13.698133 0.000005 45 C 6.0000 0 12.011 14.669583 -18.848424 0.000001 46 C 6.0000 0 12.011 8.253286 -22.135941 -0.000004 47 C 6.0000 0 12.011 1.188905 -23.590768 -0.000007 48 C 6.0000 0 12.011 -5.975734 -22.887000 -0.000008 49 C 6.0000 0 12.011 -12.639848 -20.134440 -0.000006 50 C 6.0000 0 12.011 -18.253372 -15.617154 -0.000001 51 C 6.0000 0 12.011 -21.950990 -9.439777 0.000003 52 C 6.0000 0 12.011 -23.610067 -2.425165 0.000007 53 C 6.0000 0 12.011 -22.751023 7.110784 0.000008 54 C 6.0000 0 12.011 -19.537204 13.556227 0.000005 55 C 6.0000 0 12.011 -14.558994 18.781916 0.000000 56 C 6.0000 0 12.011 -8.272918 22.297183 -0.000004 57 C 6.0000 0 12.011 -1.202086 23.702608 -0.000007 58 C 6.0000 0 12.011 5.965376 22.974557 -0.000008 59 C 6.0000 0 12.011 12.603884 20.165995 -0.000006 60 C 6.0000 0 12.011 -23.720303 -0.020580 0.000008 61 C 6.0000 0 12.011 23.719644 0.003203 0.000007 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.811637819210 0.00000000 0.00000000 C 2 1 0 3.813301539115 162.16716772 0.00000000 C 3 2 1 3.815830485381 162.68498966 0.00000000 C 4 3 2 3.814974208264 162.62275630 0.00000000 C 5 4 3 3.818425671009 162.89674602 0.00000000 C 6 5 4 3.814123783549 162.56869223 0.00000000 C 7 6 5 3.815670885038 162.02831024 0.00000000 C 8 7 6 3.814188078117 163.20568591 0.00000000 C 9 8 7 3.811833433630 162.71498962 0.00000000 C 10 9 8 5.071809120460 158.65446749 0.00000000 C 11 10 9 3.811248407057 162.04839977 0.00000000 C 12 11 10 3.803814808706 160.78291762 0.00000000 C 13 12 11 3.815645713849 161.08104736 0.00000000 C 14 13 12 3.815960246749 163.99119736 0.00000000 C 15 14 13 3.815372940664 162.31875389 0.00000000 C 16 15 14 3.817716285395 163.49976900 0.00000000 C 17 16 15 3.815158808725 164.13665388 0.00000000 C 18 17 16 3.805852756146 159.97315095 0.00000000 C 19 18 17 3.814880787845 161.72851486 0.00000000 C 1 2 3 1.276312121532 6.11349535 180.00001219 C 20 19 18 1.275934548079 170.03971567 0.00000000 C 19 18 17 1.276883456043 167.66162677 0.00000000 C 18 17 16 1.275818455276 167.86843839 0.00000000 C 17 16 15 1.276696570165 169.68320352 0.00000000 C 16 15 14 1.275391795035 168.06861355 0.00000000 C 15 14 13 1.276446133301 168.01717756 0.00000000 C 14 13 12 1.274294528702 169.11380712 0.00000000 C 13 12 11 1.276248554305 166.77765064 0.00000000 C 12 11 10 1.274058992636 168.93138438 0.00000000 C 11 10 9 1.273844676118 167.15883121 0.00000000 C 10 9 8 1.274952138726 166.97241287 0.00000000 C 9 8 7 1.277187429746 169.46584592 0.00000000 C 8 7 6 1.275323789119 169.04712971 0.00000000 C 7 6 5 1.277148411438 167.68429080 0.00000000 C 6 5 4 1.274941472567 168.01578398 0.00000000 C 5 4 3 1.277166412309 167.93738443 0.00000000 C 4 3 2 1.274021160573 168.10986069 0.00000000 C 3 2 1 1.277092225885 168.53262244 0.00000000 C 2 1 21 1.274113021818 168.40420186 180.00000085 C 3 2 1 1.275467101010 6.13495444 180.00002267 C 21 1 2 1.274548239550 174.55299832 0.00000000 C 1 2 3 1.275589498639 167.54790437 0.00000000 C 23 19 24 1.274507837348 173.25351585 0.00000000 C 19 18 17 1.274626309879 7.44484406 179.99998554 C 25 17 26 1.274920072966 174.88392524 0.00000000 C 17 16 15 1.274427298223 4.81058594 179.99998769 C 27 15 28 1.274337189053 173.99408638 0.00000000 C 15 14 13 1.275425241719 4.92096107 180.00000512 C 29 13 30 1.274612934805 173.93884676 0.00000000 C 13 12 11 1.275469771655 7.52949878 180.00001697 C 31 11 12 1.272965253800 175.76198629 0.00000000 C 11 10 9 1.275549155918 8.01815302 180.00000209 C 33 9 34 1.274240218741 172.62689032 0.00000000 C 9 8 7 1.273927413444 5.96007811 179.99998497 C 35 7 36 1.274303421248 174.49707384 0.00000000 C 7 6 5 1.274061872701 5.70404990 179.99998817 C 37 5 38 1.273988770191 174.97035213 0.00000000 C 5 4 3 1.274928005971 5.24734358 180.00000308 C 39 3 41 1.274455683595 173.94133026 0.00000000 C 53 11 31 1.273788114863 173.94306206 0.00000000 C 22 20 44 1.275253938959 173.80517925 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.202951600004 0.00000000 0.00000000 C 2 1 0 7.206095574987 162.16716772 0.00000000 C 3 2 1 7.210874590839 162.68498966 0.00000000 C 4 3 2 7.209256461591 162.62275630 0.00000000 C 5 4 3 7.215778780942 162.89674602 0.00000000 C 6 5 4 7.207649391784 162.56869223 0.00000000 C 7 6 5 7.210572989899 162.02831024 0.00000000 C 8 7 6 7.207770890909 163.20568591 0.00000000 C 9 8 7 7.203321257685 162.71498962 0.00000000 C 10 9 8 9.584330241193 158.65446749 0.00000000 C 11 10 9 7.202215717681 162.04839977 0.00000000 C 12 11 10 7.188168252609 160.78291762 0.00000000 C 13 12 11 7.210525423246 161.08104736 0.00000000 C 14 13 12 7.211119804287 163.99119736 0.00000000 C 15 14 13 7.210009956629 162.31875389 0.00000000 C 16 15 14 7.214438236407 163.49976900 0.00000000 C 17 16 15 7.209605305907 164.13665388 0.00000000 C 18 17 16 7.192019415146 159.97315095 0.00000000 C 19 18 17 7.209079922584 161.72851486 0.00000000 C 1 2 3 2.411880371099 6.11349535 180.00001219 C 20 19 18 2.411166860678 170.03971567 0.00000000 C 19 18 17 2.412960036857 167.66162677 0.00000000 C 18 17 16 2.410947477073 167.86843839 0.00000000 C 17 16 15 2.412606873728 169.68320352 0.00000000 C 16 15 14 2.410141206066 168.06861355 0.00000000 C 15 14 13 2.412133616641 168.01717756 0.00000000 C 14 13 12 2.408067673202 169.11380712 0.00000000 C 13 12 11 2.411760246449 166.77765064 0.00000000 C 12 11 10 2.407622574542 168.93138438 0.00000000 C 11 10 9 2.407217575017 167.15883121 0.00000000 C 10 9 8 2.409310376050 166.97241287 0.00000000 C 9 8 7 2.413534463907 169.46584592 0.00000000 C 8 7 6 2.410012693510 169.04712971 0.00000000 C 7 6 5 2.413460729991 167.68429080 0.00000000 C 6 5 4 2.409290219929 168.01578398 0.00000000 C 5 4 3 2.413494746707 167.93738443 0.00000000 C 4 3 2 2.407551082303 168.10986069 0.00000000 C 3 2 1 2.413354554683 168.53262244 0.00000000 C 2 1 21 2.407724674899 168.40420186 180.00000085 C 3 2 1 2.410283513735 6.13495444 180.00002267 C 21 1 2 2.408547117221 174.55299832 0.00000000 C 1 2 3 2.410514811733 167.54790437 0.00000000 C 23 19 24 2.408470768125 173.25351585 0.00000000 C 19 18 17 2.408694648763 7.44484406 179.99998554 C 25 17 26 2.409249780544 174.88392524 0.00000000 C 17 16 15 2.408318571235 4.81058594 179.99998769 C 27 15 28 2.408148289581 173.99408638 0.00000000 C 15 14 13 2.410204411139 4.92096107 180.00000512 C 29 13 30 2.408669373535 173.93884676 0.00000000 C 13 12 11 2.410288560523 7.52949878 180.00001697 C 31 11 12 2.405555707680 175.76198629 0.00000000 C 11 10 9 2.410438575040 8.01815302 180.00000209 C 33 9 34 2.407965042248 172.62689032 0.00000000 C 9 8 7 2.407373925903 5.96007811 179.99998497 C 35 7 36 2.408084477678 174.49707384 0.00000000 C 7 6 5 2.407628017077 5.70404990 179.99998817 C 37 5 38 2.407489873353 174.97035213 0.00000000 C 5 4 3 2.409264771751 5.24734358 180.00000308 C 39 3 41 2.408372211814 173.94133026 0.00000000 C 53 11 31 2.407110689735 173.94306206 0.00000000 C 22 20 44 2.409880695838 173.80517925 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28160 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69560 la=0 lb=0: 7948 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.91 MB left = 7452.09 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.198169973557 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.595e-09 Time for diagonalization ... 0.185 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.227 sec Total time needed ... 0.437 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 ... 1.0000e-11 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 ... 375840 Total number of batches ... 5893 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 11.2 sec Maximum memory used throughout the entire GUESS-calculation: 95.8 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 -2360.3922236652701940 0.00e+00 9.21e-04 2.47e-03 2.34e-02 0.700 1.9 Warning: op=0 Small HOMO/LUMO gap ( 0.026) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3943259902575846 -2.10e-03 7.84e-04 2.00e-03 1.65e-02 0.700 2.8 ***Turning on AO-DIIS*** 3 -2360.3958434264736752 -1.52e-03 6.13e-04 1.59e-03 1.16e-02 0.700 2.1 4 -2360.3969034602300781 -1.06e-03 1.48e-03 3.91e-03 8.10e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.3993833405070291 -2.48e-03 6.74e-05 1.82e-04 1.01e-04 40.3 *** Restarting incremental Fock matrix formation *** 6 -2360.3993864452982052 -3.10e-06 7.46e-05 1.87e-04 1.66e-04 1.9 7 -2360.3993893012070657 -2.86e-06 1.24e-04 2.83e-04 1.54e-04 1.5 8 -2360.3993908386723888 -1.54e-06 5.51e-05 1.63e-04 1.05e-04 1.6 9 -2360.3993914370353195 -5.98e-07 4.41e-05 1.35e-04 6.65e-05 1.9 10 -2360.3993922154436405 -7.78e-07 2.25e-05 7.28e-05 3.67e-05 1.9 11 -2360.3993921481655889 6.73e-08 1.47e-05 5.04e-05 4.04e-05 1.8 12 -2360.3993923540060678 -2.06e-07 1.18e-05 3.95e-05 1.30e-05 1.9 13 -2360.3993923430575705 1.09e-08 6.80e-06 2.38e-05 1.77e-05 2.0 14 -2360.3993923747707413 -3.17e-08 8.22e-06 1.95e-05 6.37e-06 2.0 15 -2360.3993923282928336 4.65e-08 2.80e-06 9.59e-06 3.57e-06 2.5 16 -2360.3993923448929309 -1.66e-08 2.57e-06 9.18e-06 2.88e-06 2.2 17 -2360.3993923027633173 4.21e-08 3.74e-06 1.21e-05 4.30e-06 2.2 18 -2360.3993923503799124 -4.76e-08 2.05e-06 5.49e-06 1.09e-06 2.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.39939235653355 Eh -64229.73284 eV Components: Nuclear Repulsion : 3936.19816997355656 Eh 107109.39754 eV Electronic Energy : -6296.59756233009011 Eh -171339.13038 eV One Electron Energy: -10993.34155443259078 Eh -299144.03188 eV Two Electron Energy: 4696.74399210250067 Eh 127804.90150 eV Virial components: Potential Energy : -4710.99861635368052 Eh -128192.78955 eV Kinetic Energy : 2350.59922399714696 Eh 63963.05670 eV Virial Ratio : 2.00416922130295 DFT components: N(Alpha) : 185.999999415697 electrons N(Beta) : 185.999999415697 electrons N(Total) : 371.999998831393 electrons E(X) : -321.803831418866 Eh E(C) : -12.136255893381 Eh E(XC) : -333.940087312246 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.7617e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.4938e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0467e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0101e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0946e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5961e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 1 min 26 sec Finished LeanSCF after 86.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 66.4 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023688308 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225894 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.419854770859 ------------------------- -------------------- ************************************************************ * 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 : 0.000019935 0.000003761 0.000000000 2 C : 0.000017267 0.000009714 0.000000000 3 C : 0.000013205 0.000014035 -0.000000000 4 C : 0.000008566 0.000017542 -0.000000000 5 C : 0.000002907 0.000019213 -0.000000000 6 C : -0.000002860 0.000019614 -0.000000000 7 C : -0.000008976 0.000018069 -0.000000000 8 C : -0.000012947 0.000013522 0.000000000 9 C : -0.000016706 0.000009577 0.000000000 10 C : -0.000020406 0.000003967 0.000000000 11 C : -0.000016816 -0.000003208 0.000000000 12 C : -0.000018746 -0.000009779 0.000000000 13 C : -0.000013972 -0.000015644 -0.000000000 14 C : -0.000007755 -0.000016393 -0.000000000 15 C : -0.000002975 -0.000019694 -0.000000000 16 C : 0.000003003 -0.000018460 -0.000000000 17 C : 0.000007444 -0.000016371 -0.000000000 18 C : 0.000014866 -0.000016338 0.000000000 19 C : 0.000018022 -0.000009194 0.000000000 20 C : 0.000016855 -0.000003327 0.000000000 21 C : 0.000019499 0.000005949 0.000000000 22 C : 0.000017645 -0.000001927 0.000000000 23 C : 0.000018010 -0.000006969 0.000000000 24 C : 0.000017654 -0.000015261 0.000000000 25 C : 0.000009306 -0.000016476 -0.000000000 26 C : 0.000004360 -0.000016786 -0.000000000 27 C : -0.000000892 -0.000019696 -0.000000000 28 C : -0.000006257 -0.000017065 -0.000000000 29 C : -0.000011447 -0.000016048 -0.000000000 30 C : -0.000019221 -0.000013182 -0.000000000 31 C : -0.000017040 -0.000004732 0.000000000 32 C : -0.000019658 0.000001660 0.000000000 33 C : -0.000019002 0.000008411 0.000000000 34 C : -0.000014263 0.000012369 0.000000000 35 C : -0.000010426 0.000016524 -0.000000000 36 C : -0.000004773 0.000018976 -0.000000000 37 C : 0.000000998 0.000018777 -0.000000000 38 C : 0.000006633 0.000018093 -0.000000000 39 C : 0.000011817 0.000015420 -0.000000000 40 C : 0.000016303 0.000011548 -0.000000000 41 C : 0.000014808 0.000012934 -0.000000000 42 C : 0.000019217 0.000008284 0.000000000 43 C : 0.000019524 0.000001583 0.000000000 44 C : 0.000016803 -0.000004822 0.000000000 45 C : 0.000018525 -0.000012415 0.000000000 46 C : 0.000012060 -0.000016915 -0.000000000 47 C : 0.000005815 -0.000016373 -0.000000000 48 C : 0.000001149 -0.000018943 -0.000000000 49 C : -0.000004647 -0.000017975 -0.000000000 50 C : -0.000009250 -0.000015895 -0.000000000 51 C : -0.000016902 -0.000014924 -0.000000000 52 C : -0.000018629 -0.000007200 0.000000000 53 C : -0.000017464 -0.000001851 0.000000000 54 C : -0.000019668 0.000006173 0.000000000 55 C : -0.000015651 0.000011147 0.000000000 56 C : -0.000011879 0.000015154 -0.000000000 57 C : -0.000006925 0.000018743 -0.000000000 58 C : -0.000000877 0.000018916 -0.000000000 59 C : 0.000004661 0.000018378 -0.000000000 60 C : 0.000010117 0.000016393 -0.000000000 61 C : -0.000017576 -0.000000267 0.000000000 62 C : 0.000017632 -0.000000315 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 ... 0.0001537835 RMS gradient ... 0.0000112760 MAX gradient ... 0.0000204065 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000382276 -0.000109557 0.000000002 2 C : -0.001931120 0.000564996 0.000000000 3 C : -0.000782266 0.000136062 0.000000002 4 C : -0.001119164 0.001236600 -0.000000001 5 C : 0.000332878 0.001509948 -0.000000002 6 C : -0.000318040 0.001519376 -0.000000001 7 C : 0.000961202 0.001398240 -0.000000001 8 C : 0.000847644 0.000157823 0.000000001 9 C : 0.002081112 0.000672863 -0.000000001 10 C : -0.001038189 -0.001029033 0.000000002 11 C : 0.000753290 -0.001769875 -0.000000001 12 C : 0.002528252 -0.001199040 -0.000000000 13 C : 0.001087538 0.000071633 0.000000002 14 C : 0.001570320 -0.001114937 -0.000000001 15 C : -0.000051237 -0.001555364 -0.000000002 16 C : 0.000282521 -0.001392213 -0.000000001 17 C : -0.001511971 -0.001078315 -0.000000001 18 C : -0.000737705 0.000119865 0.000000002 19 C : -0.002081516 -0.000743664 -0.000000001 20 C : -0.000348510 -0.000189671 -0.000000000 21 C : -0.001211177 0.000888477 -0.000000003 22 C : 0.001414391 0.000357253 0.000000002 23 C : 0.002264789 0.001705883 0.000000003 24 C : 0.000387379 -0.002663393 0.000000000 25 C : 0.000680717 0.001003989 0.000000000 26 C : -0.000455464 0.000935572 -0.000000000 27 C : 0.001200119 -0.000088692 -0.000000000 28 C : -0.001105867 0.000542787 0.000000001 29 C : 0.000301376 -0.000685592 -0.000000003 30 C : -0.004160792 0.002071311 0.000000001 31 C : 0.001690663 -0.000823940 -0.000000002 32 C : -0.001074293 -0.001322965 0.000000001 33 C : -0.002132676 -0.001024935 0.000000003 34 C : 0.000486791 0.001239851 -0.000000001 35 C : -0.000577584 -0.000868529 0.000000001 36 C : 0.000609769 -0.000681426 -0.000000001 37 C : -0.001275634 -0.000709138 0.000000001 38 C : 0.001726774 -0.000698719 0.000000001 39 C : -0.000431125 0.000846238 -0.000000003 40 C : 0.002466407 -0.002463647 0.000000001 41 C : -0.000492766 0.001395019 -0.000000001 42 C : 0.002088404 -0.000749110 0.000000002 43 C : 0.001385348 -0.000362921 0.000000002 44 C : -0.001471114 -0.000934916 -0.000000002 45 C : 0.002192129 0.002487496 0.000000001 46 C : -0.000482149 -0.000683017 -0.000000003 47 C : 0.001493510 0.000652748 0.000000002 48 C : -0.001505378 0.000789123 0.000000001 49 C : -0.000115415 0.001164459 0.000000001 50 C : -0.000834931 0.001150502 0.000000001 51 C : 0.000803822 -0.001517831 -0.000000001 52 C : -0.002544788 0.003702682 0.000000004 53 C : -0.001353829 0.001561192 0.000000002 54 C : 0.001386670 0.001301550 -0.000000002 55 C : -0.002371189 -0.002395641 0.000000001 56 C : 0.000446296 0.000786978 -0.000000003 57 C : -0.001640636 -0.000667499 0.000000002 58 C : 0.001271880 -0.000720266 0.000000001 59 C : -0.000660711 -0.000663923 0.000000001 60 C : 0.000479575 -0.000750281 0.000000001 61 C : 0.002390452 -0.000298745 -0.000000003 62 C : -0.002177059 -0.000013724 -0.000000003 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000004 -0.0000000005 0.0000044167 Norm of the Cartesian gradient ... 0.0151043568 RMS gradient ... 0.0011075052 MAX gradient ... 0.0041607918 ------- TIMINGS ------- Total SCF gradient time .... 1.308 sec Densities .... 0.041 sec ( 3.1%) One electron gradient .... 0.086 sec ( 6.6%) RI-J Coulomb gradient .... 0.401 sec ( 30.7%) XC gradient .... 0.657 sec ( 50.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.5 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.419854771 Eh Current gradient norm .... 0.015104357 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 .... 0.994851683 Lowest eigenvalues of augmented Hessian: -0.000381335 0.009999984 0.009999986 0.009999996 0.009999997 Length of the computed step .... 0.101866079 The final length of the internal step .... 0.101866079 Converting the step to Cartesian space: Initial RMS(Int)= 0.0070127501 Transforming coordinates: Iter 0: RMS(Cart)= 0.0186856945 RMS(Int)= 0.0070137540 done Storing new coordinates .... done The predicted energy change is .... -0.000192646 Previously predicted energy change .... -0.000498382 Actually observed energy change .... -0.000630940 Ratio of predicted to observed change .... 1.265978385 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006309403 0.0000050000 NO RMS gradient 0.0008288810 0.0001000000 NO MAX gradient 0.0036101678 0.0003000000 NO RMS step 0.0070127501 0.0020000000 NO MAX step 0.0331394796 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0175 Max(Angles) 0.67 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 3,C 0) 11.0848 -0.000101 0.0063 11.0911 2. B(C 6,C 0) 19.9373 0.000018 0.0018 19.9391 3. B(C 6,C 3) 11.1037 0.000052 0.0004 11.1041 4. B(C 9,C 3) 19.9417 0.000038 0.0012 19.9429 5. B(C 9,C 6) 11.1068 0.000047 0.0025 11.1093 6. B(C 9,C 0) 24.7186 0.000040 -0.0043 24.7143 7. B(C 20,C 0) 1.2763 0.000296 -0.0002 1.2761 8. B(C 21,C 19) 1.2759 -0.000482 0.0004 1.2764 9. B(C 22,C 18) 1.2769 0.000378 0.0000 1.2769 10. B(C 23,C 3) 19.9908 0.000213 -0.0115 19.9794 11. B(C 23,C 6) 24.7910 0.000263 -0.0144 24.7767 12. B(C 23,C 17) 1.2758 0.000397 -0.0006 1.2752 13. B(C 23,C 9) 24.5272 0.000145 -0.0171 24.5101 14. B(C 23,C 0) 11.1459 0.000328 -0.0175 11.1284 15. B(C 24,C 16) 1.2767 0.000280 0.0007 1.2774 16. B(C 25,C 15) 1.2754 -0.000134 -0.0003 1.2751 17. B(C 26,C 23) 11.1392 0.000157 -0.0096 11.1296 18. B(C 26,C 0) 19.8832 0.000283 -0.0153 19.8679 19. B(C 26,C 3) 24.5851 0.000112 -0.0062 24.5790 20. B(C 26,C 6) 24.3026 0.000090 -0.0064 24.2962 21. B(C 26,C 14) 1.2764 -0.000065 0.0010 1.2774 22. B(C 26,C 9) 19.0544 -0.000063 -0.0089 19.0455 23. B(C 27,C 13) 1.2743 -0.001464 0.0004 1.2747 24. B(C 28,C 12) 1.2762 -0.000239 0.0009 1.2771 25. B(C 29,C 23) 20.1402 0.000231 -0.0147 20.1255 26. B(C 29,C 3) 24.5041 0.000051 -0.0111 24.4931 27. B(C 29,C 11) 1.2741 -0.001548 0.0015 1.2756 28. B(C 29,C 26) 11.1194 0.000061 -0.0004 11.1191 29. B(C 29,C 0) 24.8299 0.000191 -0.0152 24.8147 30. B(C 29,C 9) 9.9741 -0.000134 -0.0153 9.9587 31. B(C 29,C 6) 19.2015 0.000001 -0.0126 19.1889 32. B(C 30,C 10) 1.2738 -0.002333 0.0016 1.2754 33. B(C 31,C 9) 1.2750 -0.000539 0.0011 1.2761 34. B(C 32,C 8) 1.2772 0.000645 0.0001 1.2773 35. B(C 33,C 7) 1.2753 0.001126 -0.0011 1.2742 36. B(C 34,C 6) 1.2771 0.000517 0.0008 1.2780 37. B(C 35,C 5) 1.2749 0.000321 -0.0006 1.2743 38. B(C 36,C 4) 1.2772 0.000419 0.0006 1.2778 39. B(C 37,C 3) 1.2740 -0.001057 -0.0000 1.2740 40. B(C 38,C 2) 1.2771 0.000562 0.0004 1.2775 41. B(C 39,C 1) 1.2741 -0.000836 0.0004 1.2746 42. B(C 40,C 39) 1.2786 0.002574 -0.0007 1.2778 43. B(C 40,C 2) 1.2755 0.001217 -0.0013 1.2742 44. B(C 41,C 20) 1.2745 -0.000936 -0.0005 1.2740 45. B(C 41,C 1) 1.2771 0.000589 0.0002 1.2772 46. B(C 42,C 0) 1.2756 -0.000493 0.0004 1.2760 47. B(C 43,C 22) 1.2745 -0.002036 -0.0001 1.2744 48. B(C 43,C 19) 1.2756 -0.000709 0.0002 1.2757 49. B(C 44,C 23) 1.2783 0.001987 -0.0008 1.2775 50. B(C 44,C 18) 1.2746 -0.001238 0.0006 1.2752 51. B(C 45,C 24) 1.2749 -0.000816 -0.0018 1.2731 52. B(C 45,C 17) 1.2765 -0.000042 0.0005 1.2770 53. B(C 46,C 25) 1.2765 0.000099 0.0005 1.2769 54. B(C 46,C 16) 1.2744 -0.001544 0.0003 1.2747 55. B(C 47,C 26) 1.2743 -0.001535 -0.0016 1.2728 56. B(C 47,C 15) 1.2766 -0.000091 0.0008 1.2774 57. B(C 48,C 27) 1.2760 -0.000225 0.0007 1.2768 58. B(C 48,C 14) 1.2754 0.000147 -0.0004 1.2751 59. B(C 49,C 28) 1.2746 -0.000874 -0.0017 1.2729 60. B(C 49,C 13) 1.2766 0.000435 0.0008 1.2775 61. B(C 50,C 29) 1.2782 0.002097 -0.0006 1.2776 62. B(C 50,C 12) 1.2755 0.000495 -0.0005 1.2750 63. B(C 51,C 30) 1.2730 -0.003610 0.0011 1.2740 64. B(C 51,C 11) 1.2766 0.000727 0.0005 1.2771 65. B(C 52,C 10) 1.2755 -0.000481 0.0011 1.2766 66. B(C 53,C 32) 1.2742 -0.001188 -0.0005 1.2738 67. B(C 53,C 9) 1.2766 0.000476 -0.0002 1.2764 68. B(C 54,C 33) 1.2784 0.002362 -0.0006 1.2778 69. B(C 54,C 8) 1.2739 -0.000947 0.0006 1.2745 70. B(C 55,C 34) 1.2743 -0.000430 -0.0018 1.2725 71. B(C 55,C 7) 1.2770 0.000410 0.0005 1.2775 72. B(C 56,C 35) 1.2772 0.000771 0.0004 1.2776 73. B(C 56,C 6) 1.2741 -0.001017 -0.0001 1.2740 74. B(C 57,C 36) 1.2740 -0.000791 -0.0018 1.2722 75. B(C 57,C 5) 1.2772 0.000417 0.0006 1.2778 76. B(C 58,C 37) 1.2772 0.000820 0.0004 1.2776 77. B(C 58,C 4) 1.2749 0.000317 -0.0006 1.2743 78. B(C 59,C 38) 1.2745 -0.000293 -0.0019 1.2726 79. B(C 59,C 3) 1.2771 0.000514 0.0008 1.2779 80. B(C 60,C 52) 1.2738 -0.002153 0.0017 1.2755 81. B(C 60,C 31) 1.2747 -0.001839 0.0016 1.2763 82. B(C 61,C 42) 1.2757 -0.000912 0.0003 1.2761 83. B(C 61,C 21) 1.2753 -0.000955 0.0003 1.2756 84. A(C 20,C 0,C 42) 173.66 -0.000047 0.13 173.79 85. L(C 39,C 1,C 41,C 20, 1) 175.18 0.000563 -0.16 175.03 86. L(C 39,C 1,C 41,C 20, 2) 180.00 -0.000000 0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000000 -0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.67 0.000236 -0.10 174.56 89. A(C 37,C 3,C 59) 173.75 0.000019 0.01 173.75 90. A(C 36,C 4,C 58) 173.18 -0.001199 0.38 173.56 91. A(C 35,C 5,C 57) 173.07 -0.001291 0.41 173.47 92. A(C 34,C 6,C 56) 173.39 -0.000227 0.09 173.48 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000000 0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.86 0.000551 -0.18 174.68 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000000 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 175.43 0.000544 -0.19 175.24 97. A(C 31,C 9,C 53) 173.10 -0.001597 0.40 173.50 98. A(C 30,C 10,C 52) 175.18 0.001855 -0.47 174.70 99. L(C 29,C 11,C 51,C 30, 1) 174.90 0.000686 -0.15 174.75 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000000 0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.31 -0.000016 -0.01 174.30 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000000 -0.00 180.00 103. A(C 27,C 13,C 49) 174.44 0.000046 -0.01 174.43 104. A(C 26,C 14,C 48) 172.94 -0.001583 0.50 173.43 105. A(C 25,C 15,C 47) 173.46 -0.001038 0.31 173.77 106. A(C 24,C 16,C 46) 174.49 0.000138 -0.04 174.45 107. L(C 23,C 17,C 45,C 44, 1) 173.85 -0.000109 0.12 173.96 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000000 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 175.11 0.000975 -0.29 174.81 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000000 0.00 180.00 111. A(C 21,C 19,C 43) 175.16 0.000705 -0.30 174.86 112. L(C 0,C 20,C 41,C 1, 1) 174.55 0.000233 0.01 174.56 113. L(C 0,C 20,C 41,C 1, 2) 180.00 0.000000 -0.00 180.00 114. A(C 19,C 21,C 61) 173.81 -0.000421 0.01 173.81 115. A(C 18,C 22,C 43) 173.25 -0.000813 0.16 173.42 116. A(C 17,C 23,C 44) 171.65 -0.001531 0.55 172.20 117. A(C 16,C 24,C 45) 174.88 0.000614 -0.14 174.75 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000000 0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 175.67 0.001041 -0.31 175.36 120. L(C 14,C 26,C 47,C 48, 2) 180.00 -0.000000 0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 173.99 -0.000213 0.01 174.00 122. L(C 13,C 27,C 48,C 49, 2) 180.00 -0.000000 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.68 0.000479 -0.15 174.53 124. A(C 12,C 28,C 49) 173.94 -0.000256 0.02 173.96 125. A(C 11,C 29,C 50) 171.25 -0.002731 0.62 171.87 126. L(C 10,C 30,C 51,C 11, 2) 180.00 0.000000 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 175.76 0.002398 -0.52 175.24 128. A(C 9,C 31,C 60) 173.35 -0.000823 0.24 173.59 129. A(C 8,C 32,C 53) 172.63 -0.001981 0.51 173.14 130. A(C 7,C 33,C 54) 174.27 -0.000281 0.09 174.36 131. A(C 6,C 34,C 55) 174.50 0.000445 -0.10 174.39 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000000 0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.80 0.000491 -0.14 174.66 134. L(C 4,C 36,C 57,C 58, 2) 180.00 -0.000000 0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.97 0.000589 -0.18 174.79 136. L(C 3,C 37,C 58,C 59, 2) 180.00 -0.000000 0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.28 0.000395 -0.13 174.15 138. A(C 2,C 38,C 59) 173.94 -0.000153 -0.01 173.93 139. A(C 1,C 39,C 40) 173.67 -0.000650 0.16 173.83 140. A(C 2,C 40,C 39) 173.96 -0.000626 0.18 174.14 141. A(C 1,C 41,C 20) 172.55 -0.001590 0.47 173.03 142. A(C 0,C 42,C 61) 173.20 -0.000784 0.23 173.43 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000000 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 175.69 0.001217 -0.37 175.32 145. A(C 18,C 44,C 23) 173.01 -0.000790 0.26 173.27 146. A(C 17,C 45,C 24) 173.59 -0.000137 0.04 173.63 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000000 -0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.95 0.000662 -0.20 174.75 149. L(C 15,C 47,C 26,C 25, 1) 174.92 0.000342 -0.12 174.79 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000000 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000000 -0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 175.28 0.000767 -0.22 175.05 153. A(C 13,C 49,C 28) 175.04 0.000559 -0.15 174.88 154. A(C 12,C 50,C 29) 173.07 -0.001685 0.48 173.56 155. A(C 11,C 51,C 30) 173.15 0.000085 0.06 173.22 156. A(C 10,C 52,C 60) 173.94 0.000635 -0.17 173.78 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000000 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.49 -0.000700 0.14 174.63 159. A(C 8,C 54,C 33) 173.93 -0.000461 0.10 174.03 160. A(C 7,C 55,C 34) 174.04 0.000081 -0.05 173.99 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000000 -0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 174.04 0.000196 -0.07 173.97 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000000 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.94 0.000562 -0.17 174.77 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000000 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.99 0.000633 -0.19 174.80 167. A(C 3,C 59,C 38) 174.58 0.000412 -0.12 174.46 168. L(C 31,C 60,C 52,C 9, 2) 180.00 0.000000 -0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 176.37 0.002628 -0.67 175.70 170. L(C 21,C 61,C 42,C 19, 2) 180.00 0.000000 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 176.30 0.001949 -0.56 175.74 172. D(C 35,C 5,C 4,C 58) -0.00 -0.000000 0.00 0.00 173. D(C 25,C 15,C 14,C 48) -0.00 -0.000000 0.00 0.00 174. D(C 61,C 21,C 19,C 43) -0.00 0.000000 0.00 -0.00 175. D(C 18,C 22,C 19,C 21) -0.00 -0.000000 0.00 0.00 176. D(C 45,C 24,C 16,C 46) -0.00 -0.000000 0.00 0.00 177. D(C 15,C 25,C 16,C 24) -0.00 -0.000000 0.00 0.00 178. D(C 13,C 27,C 14,C 26) 0.00 0.000000 -0.00 -0.00 179. D(C 60,C 31,C 9,C 53) -0.00 0.000000 0.00 -0.00 180. D(C 8,C 32,C 9,C 31) -0.00 -0.000000 0.00 0.00 181. D(C 55,C 34,C 6,C 56) -0.00 -0.000000 0.00 0.00 182. D(C 5,C 35,C 6,C 34) -0.00 -0.000000 0.00 0.00 183. D(C 3,C 37,C 4,C 36) 0.00 0.000000 -0.00 -0.00 184. D(C 2,C 40,C 39,C 1) 0.00 0.000000 -0.00 -0.00 185. D(C 39,C 40,C 38,C 59) 0.00 0.000000 -0.00 -0.00 186. D(C 1,C 41,C 0,C 42) 0.00 0.000000 -0.00 -0.00 187. D(C 20,C 41,C 39,C 40) 0.00 0.000000 -0.00 -0.00 188. D(C 0,C 42,C 21,C 19) 0.00 0.000000 -0.00 -0.00 189. D(C 61,C 42,C 0,C 20) 0.00 0.000000 -0.00 -0.00 190. D(C 18,C 44,C 23,C 17) -0.00 -0.000000 0.00 0.00 191. D(C 23,C 44,C 22,C 43) -0.00 -0.000000 0.00 0.00 192. D(C 17,C 45,C 24,C 16) -0.00 -0.000000 0.00 0.00 193. D(C 24,C 45,C 23,C 44) -0.00 -0.000000 0.00 0.00 194. D(C 16,C 46,C 15,C 47) -0.00 -0.000000 0.00 0.00 195. D(C 14,C 48,C 13,C 49) 0.00 0.000000 -0.00 -0.00 196. D(C 13,C 49,C 28,C 12) 0.00 0.000000 -0.00 -0.00 197. D(C 28,C 49,C 13,C 27) 0.00 0.000000 -0.00 -0.00 198. D(C 12,C 50,C 29,C 11) 0.00 0.000000 -0.00 -0.00 199. D(C 29,C 50,C 28,C 49) 0.00 0.000000 -0.00 -0.00 200. D(C 30,C 51,C 29,C 50) 0.00 0.000000 -0.00 -0.00 201. D(C 11,C 51,C 10,C 52) 0.00 0.000000 -0.00 -0.00 202. D(C 60,C 52,C 10,C 30) 0.00 0.000000 -0.00 -0.00 203. D(C 10,C 52,C 31,C 9) 0.00 0.000000 -0.00 -0.00 204. D(C 8,C 54,C 33,C 7) -0.00 -0.000000 0.00 0.00 205. D(C 33,C 54,C 32,C 53) -0.00 -0.000000 0.00 0.00 206. D(C 7,C 55,C 34,C 6) -0.00 -0.000000 0.00 0.00 207. D(C 34,C 55,C 33,C 54) -0.00 -0.000000 0.00 0.00 208. D(C 6,C 56,C 5,C 57) -0.00 -0.000000 0.00 0.00 209. D(C 4,C 58,C 3,C 59) 0.00 0.000000 -0.00 -0.00 210. D(C 3,C 59,C 38,C 2) 0.00 0.000000 -0.00 -0.00 211. D(C 38,C 59,C 3,C 37) 0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.204 %) Internal coordinates : 0.000 s ( 0.492 %) B/P matrices and projection : 0.008 s (50.860 %) Hessian update/contruction : 0.001 s ( 5.318 %) Making the step : 0.004 s (25.538 %) Converting the step to Cartesian: 0.001 s ( 3.880 %) Storing new data : 0.000 s ( 0.263 %) Checking convergence : 0.000 s ( 0.676 %) Final printing : 0.002 s (12.763 %) Total time : 0.015 s Time for energy+gradient : 145.922 s Time for complete geometry iter : 157.443 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.357426 2.534953 -0.000008 C 11.028123 6.108078 -0.000002 C 8.686156 9.116560 0.000005 C 5.553777 11.294099 0.000010 C 1.910126 12.421769 0.000011 C -1.907131 12.430148 0.000008 C -5.550288 11.303177 0.000003 C -8.665429 9.101040 -0.000004 C -11.002251 6.087424 -0.000009 C -12.356850 2.523221 -0.000012 C -12.350883 -2.551551 -0.000008 C -11.095342 -6.152393 -0.000002 C -8.743445 -9.146677 0.000005 C -5.558687 -11.247584 0.000010 C -1.911723 -12.370726 0.000011 C 1.903571 -12.350617 0.000009 C 5.557020 -11.244435 0.000003 C 8.753624 -9.163338 -0.000004 C 11.069038 -6.140842 -0.000009 C 12.325427 -2.539075 -0.000011 C 12.038846 3.770713 -0.000006 C 12.520087 -1.277648 -0.000011 C 11.612309 -4.985265 -0.000010 C 9.653764 -8.260042 -0.000006 C 6.690693 -10.655753 0.000001 C 3.150816 -12.085529 0.000007 C -0.640038 -12.491645 0.000011 C -4.380279 -11.733635 0.000011 C -7.753002 -9.952919 0.000007 C -10.446395 -7.250558 0.000001 C -12.046961 -3.790249 -0.000006 C -12.544331 1.261020 -0.000012 C -11.585538 4.951030 -0.000011 C -9.543192 8.177377 -0.000006 C -6.662443 10.673599 0.000001 C -3.155363 12.173472 0.000007 C 0.637858 12.540679 0.000011 C 4.379592 11.788521 0.000011 C 7.717671 9.949652 0.000007 C 10.355854 7.190935 0.000001 C 9.569081 8.197866 0.000003 C 11.605278 4.968693 -0.000004 C 12.540391 1.272139 -0.000009 C 12.018694 -3.777394 -0.000011 C 10.424354 -7.241086 -0.000008 C 7.762053 -9.968076 -0.000001 C 4.374254 -11.719797 0.000005 C 0.632660 -12.479068 0.000010 C -3.158940 -12.105691 0.000011 C -6.686745 -10.648109 0.000009 C -9.647412 -8.247545 0.000003 C -11.641727 -4.998124 -0.000004 C -12.539329 -1.288916 -0.000010 C -12.027654 3.756431 -0.000011 C -10.328147 7.169077 -0.000008 C -7.703266 9.941472 -0.000001 C -4.377457 11.800778 0.000005 C -0.634363 12.543654 0.000010 C 3.157643 12.161668 0.000011 C 6.670514 10.672856 0.000009 C -12.589719 -0.014439 -0.000011 C 12.577628 -0.003374 -0.000011 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.352151 4.790366 -0.000015 1 C 6.0000 0 12.011 20.840132 11.542595 -0.000003 2 C 6.0000 0 12.011 16.414457 17.227801 0.000010 3 C 6.0000 0 12.011 10.495117 21.342754 0.000019 4 C 6.0000 0 12.011 3.609615 23.473742 0.000021 5 C 6.0000 0 12.011 -3.603956 23.489576 0.000016 6 C 6.0000 0 12.011 -10.488525 21.359910 0.000006 7 C 6.0000 0 12.011 -16.375287 17.198472 -0.000007 8 C 6.0000 0 12.011 -20.791241 11.503565 -0.000018 9 C 6.0000 0 12.011 -23.351063 4.768197 -0.000022 10 C 6.0000 0 12.011 -23.339786 -4.821732 -0.000015 11 C 6.0000 0 12.011 -20.967158 -11.626339 -0.000003 12 C 6.0000 0 12.011 -16.522716 -17.284714 0.000010 13 C 6.0000 0 12.011 -10.504396 -21.254853 0.000019 14 C 6.0000 0 12.011 -3.612632 -23.377285 0.000021 15 C 6.0000 0 12.011 3.597228 -23.339283 0.000016 16 C 6.0000 0 12.011 10.501247 -21.248904 0.000006 17 C 6.0000 0 12.011 16.541953 -17.316200 -0.000007 18 C 6.0000 0 12.011 20.917450 -11.604510 -0.000018 19 C 6.0000 0 12.011 23.291682 -4.798157 -0.000022 20 C 6.0000 0 12.011 22.750121 7.125616 -0.000011 21 C 6.0000 0 12.011 23.659536 -2.414404 -0.000021 22 C 6.0000 0 12.011 21.944085 -9.420786 -0.000020 23 C 6.0000 0 12.011 18.242969 -15.609218 -0.000011 24 C 6.0000 0 12.011 12.643578 -20.136454 0.000002 25 C 6.0000 0 12.011 5.954180 -22.838339 0.000013 26 C 6.0000 0 12.011 -1.209496 -23.605789 0.000020 27 C 6.0000 0 12.011 -8.277527 -22.173356 0.000020 28 C 6.0000 0 12.011 -14.651050 -18.808290 0.000013 29 C 6.0000 0 12.011 -19.740825 -13.701568 0.000001 30 C 6.0000 0 12.011 -22.765457 -7.162533 -0.000011 31 C 6.0000 0 12.011 -23.705350 2.382982 -0.000022 32 C 6.0000 0 12.011 -21.893494 9.356091 -0.000020 33 C 6.0000 0 12.011 -18.034020 15.453002 -0.000011 34 C 6.0000 0 12.011 -12.590193 20.170178 0.000002 35 C 6.0000 0 12.011 -5.962771 23.004528 0.000013 36 C 6.0000 0 12.011 1.205377 23.698448 0.000020 37 C 6.0000 0 12.011 8.276229 22.277076 0.000020 38 C 6.0000 0 12.011 14.584284 18.802118 0.000013 39 C 6.0000 0 12.011 19.569728 13.588898 0.000001 40 C 6.0000 0 12.011 18.082942 15.491721 0.000006 41 C 6.0000 0 12.011 21.930797 9.389468 -0.000008 42 C 6.0000 0 12.011 23.697906 2.403995 -0.000018 43 C 6.0000 0 12.011 22.712040 -7.138240 -0.000021 44 C 6.0000 0 12.011 19.699174 -13.683669 -0.000015 45 C 6.0000 0 12.011 14.668155 -18.836934 -0.000003 46 C 6.0000 0 12.011 8.266141 -22.147207 0.000010 47 C 6.0000 0 12.011 1.195553 -23.582021 0.000019 48 C 6.0000 0 12.011 -5.969532 -22.876442 0.000021 49 C 6.0000 0 12.011 -12.636116 -20.122010 0.000016 50 C 6.0000 0 12.011 -18.230966 -15.585602 0.000006 51 C 6.0000 0 12.011 -21.999675 -9.445085 -0.000007 52 C 6.0000 0 12.011 -23.695898 -2.435697 -0.000018 53 C 6.0000 0 12.011 -22.728972 7.098627 -0.000022 54 C 6.0000 0 12.011 -19.517370 13.547592 -0.000014 55 C 6.0000 0 12.011 -14.557063 18.786659 -0.000002 56 C 6.0000 0 12.011 -8.272195 22.300239 0.000010 57 C 6.0000 0 12.011 -1.198773 23.704071 0.000018 58 C 6.0000 0 12.011 5.967080 22.982222 0.000021 59 C 6.0000 0 12.011 12.605445 20.168775 0.000016 60 C 6.0000 0 12.011 -23.791121 -0.027286 -0.000020 61 C 6.0000 0 12.011 23.768273 -0.006376 -0.000020 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.812384098349 0.00000000 0.00000000 C 2 1 0 3.812580441095 162.50747281 0.00000000 C 3 2 1 3.814902305951 162.70504909 0.00000000 C 4 3 2 3.814161672032 162.39081623 0.00000000 C 5 4 3 3.817266510266 162.92904104 0.00000000 C 6 5 4 3.813483635381 162.68535367 0.00000000 C 7 6 5 3.814906382072 161.93183996 0.00000000 C 8 7 6 3.813477837648 163.04781248 0.00000000 C 9 8 7 3.812936679410 163.01885989 0.00000000 C 10 9 8 5.074775239534 159.12299503 0.00000000 C 11 10 9 3.813456572981 160.84474985 0.00000000 C 12 11 10 3.807512735654 161.07431348 0.00000000 C 13 12 11 3.815297242288 161.56017758 0.00000000 C 14 13 12 3.815992663764 163.70520643 0.00000000 C 15 14 13 3.815346584064 162.58093095 0.00000000 C 16 15 14 3.817241002600 163.45688173 0.00000000 C 17 16 15 3.814346896754 163.77962625 0.00000000 C 18 17 16 3.807442720897 160.51977158 0.00000000 C 19 18 17 3.814608934033 161.77580734 0.00000000 C 1 2 3 1.276165440070 5.95048183 179.99996700 C 20 19 18 1.276359038271 169.54244124 0.00000000 C 19 18 17 1.276911333849 167.72535054 0.00000000 C 18 17 16 1.275223196938 167.96519248 0.00000000 C 17 16 15 1.277403977493 169.40359482 0.00000000 C 16 15 14 1.275104953401 168.30297439 0.00000000 C 15 14 13 1.277420452152 168.31460083 0.00000000 C 14 13 12 1.274712262218 169.00250111 0.00000000 C 13 12 11 1.277107519667 167.29464604 0.00000000 C 12 11 10 1.275577485360 168.64214078 0.00000000 C 11 10 9 1.275438172362 166.28183756 0.00000000 C 10 9 8 1.276049201878 167.63899980 0.00000000 C 9 8 7 1.277346980604 169.37969637 0.00000000 C 8 7 6 1.274214187505 168.79748582 0.00000000 C 7 6 5 1.277989554874 167.67515133 0.00000000 C 6 5 4 1.274348617952 168.25436131 0.00000000 C 5 4 3 1.277812868953 168.14277236 0.00000000 C 4 3 2 1.274034021625 168.02890073 0.00000000 C 3 2 1 1.277500342984 168.60130428 0.00000000 C 2 1 21 1.274568288653 168.57341008 180.00000000 C 3 2 1 1.274187629111 5.96344756 179.99993792 C 21 1 2 1.274023152886 174.56013690 0.00000000 C 1 2 3 1.275998935670 167.83744680 0.00000000 C 23 19 24 1.274402565008 173.41571457 0.00000000 C 19 18 17 1.275206820395 7.08626843 180.00003832 C 25 17 26 1.273071763869 174.74623921 0.00000000 C 17 16 15 1.274718159698 5.05040318 180.00003436 C 27 15 28 1.272759717437 174.00211307 0.00000000 C 15 14 13 1.275066883017 5.12012072 179.99999065 C 29 13 30 1.272868410285 173.95766675 0.00000000 C 13 12 11 1.274987758763 7.00534535 179.99995025 C 31 11 12 1.274039097866 175.23925965 0.00000000 C 11 10 9 1.276620379006 8.42127812 179.99998848 C 33 9 34 1.273787044936 173.13883903 0.00000000 C 9 8 7 1.274514763597 5.85894210 180.00004056 C 35 7 36 1.272525734312 174.39073687 0.00000000 C 7 6 5 1.274025270147 5.80133024 180.00003234 C 37 5 38 1.272224646774 174.79451171 0.00000000 C 5 4 3 1.274342936557 5.41954045 179.99999447 C 39 3 41 1.272619526640 173.92817379 0.00000000 C 53 11 31 1.275472308981 173.77551197 0.00000000 C 22 20 44 1.275571835884 173.81295751 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.204361863195 0.00000000 0.00000000 C 2 1 0 7.204732897214 162.50747281 0.00000000 C 3 2 1 7.209120585913 162.70504909 0.00000000 C 4 3 2 7.207720990640 162.39081623 0.00000000 C 5 4 3 7.213588284592 162.92904104 0.00000000 C 6 5 4 7.206439687061 162.68535367 0.00000000 C 7 6 5 7.209128288665 161.93183996 0.00000000 C 8 7 6 7.206428730933 163.04781248 0.00000000 C 9 8 7 7.205406090067 163.01885989 0.00000000 C 10 9 8 9.589935393924 159.12299503 0.00000000 C 11 10 9 7.206388546536 160.84474985 0.00000000 C 12 11 10 7.195156321804 161.07431348 0.00000000 C 13 12 11 7.209866907429 161.56017758 0.00000000 C 14 13 12 7.211181063567 163.70520643 0.00000000 C 15 14 13 7.209960149874 162.58093095 0.00000000 C 16 15 14 7.213540082090 163.45688173 0.00000000 C 17 16 15 7.208071014638 163.77962625 0.00000000 C 18 17 16 7.195024013086 160.51977158 0.00000000 C 19 18 17 7.208566193332 161.77580734 0.00000000 C 1 2 3 2.411603183307 5.95048183 179.99996700 C 20 19 18 2.411969030888 169.54244124 0.00000000 C 19 18 17 2.413012718275 167.72535054 0.00000000 C 18 17 16 2.409822601836 167.96519248 0.00000000 C 17 16 15 2.413943679843 169.40359482 0.00000000 C 16 15 14 2.409599153934 168.30297439 0.00000000 C 15 14 13 2.413974812437 168.31460083 0.00000000 C 14 13 12 2.408857075143 169.00250111 0.00000000 C 13 12 11 2.413383455741 167.29464604 0.00000000 C 12 11 10 2.410492109926 168.64214078 0.00000000 C 11 10 9 2.410228846514 166.28183756 0.00000000 C 10 9 8 2.411383524957 167.63899980 0.00000000 C 9 8 7 2.413835971333 169.37969637 0.00000000 C 8 7 6 2.407915850341 168.79748582 0.00000000 C 7 6 5 2.415050260723 167.67515133 0.00000000 C 6 5 4 2.408169887071 168.25436131 0.00000000 C 5 4 3 2.414716372722 168.14277236 0.00000000 C 4 3 2 2.407575386170 168.02890073 0.00000000 C 3 2 1 2.414125784231 168.60130428 0.00000000 C 2 1 21 2.408585004535 168.57341008 180.00000000 C 3 2 1 2.407865662251 5.96344756 179.99993792 C 21 1 2 2.407554847229 174.56013690 0.00000000 C 1 2 3 2.411288535591 167.83744680 0.00000000 C 23 19 24 2.408271832233 173.41571457 0.00000000 C 19 18 17 2.409791654656 7.08626843 180.00003832 C 25 17 26 2.405756982540 174.74623921 0.00000000 C 17 16 15 2.408868219764 5.05040318 180.00003436 C 27 15 28 2.405167300243 174.00211307 0.00000000 C 15 14 13 2.409527211335 5.12012072 179.99999065 C 29 13 30 2.405372699958 173.95766675 0.00000000 C 13 12 11 2.409377688165 7.00534535 179.99995025 C 31 11 12 2.407584978874 175.23925965 0.00000000 C 11 10 9 2.412462893304 8.42127812 179.99998848 C 33 9 34 2.407108667866 173.13883903 0.00000000 C 9 8 7 2.408483856838 5.85894210 180.00004056 C 35 7 36 2.404725136216 174.39073687 0.00000000 C 7 6 5 2.407558848274 5.80133024 180.00003234 C 37 5 38 2.404156163228 174.79451171 0.00000000 C 5 4 3 2.408159150789 5.41954045 179.99999447 C 39 3 41 2.404902378030 173.92817379 0.00000000 C 53 11 31 2.410293355375 173.77551197 0.00000000 C 22 20 44 2.410481433964 173.81295751 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28154 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69536 la=0 lb=0: 7942 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.90 MB left = 7452.10 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3935.770541978050 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.325e-09 Time for diagonalization ... 0.185 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.044e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.840 sec Total time needed ... 1.057 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 ... 1.0000e-11 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 ... 375847 Total number of batches ... 5893 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 4.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 11.4 sec Maximum memory used throughout the entire GUESS-calculation: 95.8 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 -2360.3950896823353105 0.00e+00 5.82e-04 2.29e-03 1.81e-02 0.700 1.9 Warning: op=0 Small HOMO/LUMO gap ( 0.026) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3964405716214969 -1.35e-03 4.92e-04 1.82e-03 1.28e-02 0.700 3.0 ***Turning on AO-DIIS*** 3 -2360.3974079327081199 -9.67e-04 3.62e-04 1.29e-03 8.93e-03 0.700 2.1 4 -2360.3980849323761504 -6.77e-04 8.54e-04 3.05e-03 6.25e-03 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.3996668685649638 -1.58e-03 3.78e-05 1.18e-04 6.28e-05 2.6 *** Restarting incremental Fock matrix formation *** 6 -2360.3996670907672524 -2.22e-07 4.79e-05 1.56e-04 7.09e-05 1.6 7 -2360.3996657841025808 1.31e-06 2.82e-05 1.03e-04 1.31e-04 1.5 8 -2360.3996675590105951 -1.77e-06 1.39e-05 3.98e-05 1.91e-05 1.6 9 -2360.3996675824892009 -2.35e-08 9.14e-06 2.74e-05 2.04e-05 2.2 10 -2360.3996676256901992 -4.32e-08 9.43e-06 2.31e-05 1.09e-05 1.7 11 -2360.3996675552789384 7.04e-08 4.87e-06 1.66e-05 1.96e-05 1.8 12 -2360.3996675838297961 -2.86e-08 3.20e-06 1.04e-05 3.61e-06 1.9 13 -2360.3996676014776313 -1.76e-08 1.80e-06 5.50e-06 7.66e-06 2.0 14 -2360.3996675650150792 3.65e-08 1.33e-05 3.51e-05 9.23e-07 2.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.39966763862867 Eh -64229.74033 eV Components: Nuclear Repulsion : 3935.77054197804955 Eh 107097.76119 eV Electronic Energy : -6296.17020961667822 Eh -171327.50153 eV One Electron Energy: -10992.48594854264957 Eh -299120.74966 eV Two Electron Energy: 4696.31573892597135 Eh 127793.24814 eV Virial components: Potential Energy : -4710.97888606808192 Eh -128192.25266 eV Kinetic Energy : 2350.57921842945370 Eh 63962.51232 eV Virial Ratio : 2.00417788480906 DFT components: N(Alpha) : 185.999999581931 electrons N(Beta) : 185.999999581931 electrons N(Total) : 371.999999163863 electrons E(X) : -321.799871574752 Eh E(C) : -12.136101327106 Eh E(XC) : -333.935972901858 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.6463e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5111e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3305e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 6.2790e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.2269e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0340e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 40 sec Finished LeanSCF after 40.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 66.4 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023685566 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225763 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420127440771 ------------------------- -------------------- ************************************************************ * 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 ( 1.1 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000019641 0.000003875 -0.000000000 2 C : 0.000016986 0.000009516 -0.000000000 3 C : 0.000013261 0.000013990 0.000000000 4 C : 0.000008659 0.000017742 0.000000000 5 C : 0.000002852 0.000019098 0.000000000 6 C : -0.000002817 0.000019398 0.000000000 7 C : -0.000008975 0.000018152 0.000000000 8 C : -0.000013111 0.000013634 -0.000000000 9 C : -0.000016470 0.000009313 -0.000000000 10 C : -0.000019733 0.000004031 -0.000000000 11 C : -0.000017983 -0.000003458 -0.000000000 12 C : -0.000018419 -0.000009857 -0.000000000 13 C : -0.000013686 -0.000015219 0.000000000 14 C : -0.000007860 -0.000016599 0.000000000 15 C : -0.000002898 -0.000019340 0.000000000 16 C : 0.000002901 -0.000018429 0.000000000 17 C : 0.000007624 -0.000016639 0.000000000 18 C : 0.000014518 -0.000015914 -0.000000000 19 C : 0.000017933 -0.000009348 -0.000000000 20 C : 0.000017587 -0.000003478 -0.000000000 21 C : 0.000019078 0.000005919 -0.000000000 22 C : 0.000018259 -0.000001911 -0.000000000 23 C : 0.000018154 -0.000007196 -0.000000000 24 C : 0.000017037 -0.000014773 -0.000000000 25 C : 0.000009482 -0.000016541 0.000000000 26 C : 0.000004384 -0.000017150 0.000000000 27 C : -0.000000901 -0.000019451 0.000000000 28 C : -0.000006291 -0.000017287 0.000000000 29 C : -0.000011466 -0.000015851 0.000000000 30 C : -0.000018396 -0.000012784 0.000000000 31 C : -0.000017926 -0.000005157 -0.000000000 32 C : -0.000019530 0.000001880 -0.000000000 33 C : -0.000018316 0.000008031 -0.000000000 34 C : -0.000014312 0.000012294 -0.000000000 35 C : -0.000010526 0.000016694 0.000000000 36 C : -0.000004763 0.000018977 0.000000000 37 C : 0.000000968 0.000018794 0.000000000 38 C : 0.000006693 0.000018315 0.000000000 39 C : 0.000011944 0.000015469 0.000000000 40 C : 0.000016065 0.000011300 0.000000000 41 C : 0.000014695 0.000012721 0.000000000 42 C : 0.000018671 0.000008056 -0.000000000 43 C : 0.000019517 0.000001757 -0.000000000 44 C : 0.000017403 -0.000005090 -0.000000000 45 C : 0.000018020 -0.000012216 -0.000000000 46 C : 0.000012021 -0.000016673 -0.000000000 47 C : 0.000005939 -0.000016786 0.000000000 48 C : 0.000001071 -0.000018854 0.000000000 49 C : -0.000004619 -0.000018037 0.000000000 50 C : -0.000009412 -0.000015996 0.000000000 51 C : -0.000016198 -0.000014331 0.000000000 52 C : -0.000018799 -0.000007528 -0.000000000 53 C : -0.000018481 -0.000001840 -0.000000000 54 C : -0.000018921 0.000006004 -0.000000000 55 C : -0.000015558 0.000010949 -0.000000000 56 C : -0.000012025 0.000015302 0.000000000 57 C : -0.000006914 0.000018809 0.000000000 58 C : -0.000000877 0.000018898 0.000000000 59 C : 0.000004680 0.000018527 0.000000000 60 C : 0.000010274 0.000016569 0.000000000 61 C : -0.000018348 -0.000000090 -0.000000000 62 C : 0.000018217 -0.000000189 -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 ... 0.0001535641 RMS gradient ... 0.0000112599 MAX gradient ... 0.0000197328 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000145570 0.000938648 -0.000000002 2 C : -0.001258194 0.000152666 -0.000000002 3 C : 0.000259656 -0.000780382 -0.000000006 4 C : -0.000938803 0.001080654 0.000000003 5 C : 0.000585600 0.000972218 0.000000005 6 C : -0.000577527 0.000978692 0.000000002 7 C : 0.000920811 0.001252812 0.000000003 8 C : -0.000195742 -0.000715422 -0.000000006 9 C : 0.001324358 0.000191855 0.000000001 10 C : -0.000472829 0.000998822 -0.000000004 11 C : 0.000368309 -0.001250660 0.000000000 12 C : 0.001459965 -0.000131369 -0.000000003 13 C : 0.000041093 0.000721862 -0.000000007 14 C : 0.001070894 -0.000831181 0.000000002 15 C : -0.000591785 -0.000972391 0.000000005 16 C : 0.000580943 -0.000932586 0.000000002 17 C : -0.001084505 -0.000818209 0.000000003 18 C : -0.000080919 0.000652981 -0.000000007 19 C : -0.001334774 -0.000252458 0.000000001 20 C : -0.000302940 -0.000602106 -0.000000000 21 C : -0.001150189 0.001160163 0.000000008 22 C : 0.001201906 0.000501103 -0.000000005 23 C : 0.002031169 0.001996511 -0.000000007 24 C : 0.000378319 -0.001923690 -0.000000001 25 C : 0.002985388 0.002316917 -0.000000006 26 C : -0.000365709 0.000649759 0.000000001 27 C : 0.003643629 -0.000284350 -0.000000000 28 C : -0.000511866 0.000119747 -0.000000000 29 C : 0.002557008 -0.002285489 0.000000010 30 C : -0.002195796 -0.000254134 0.000000003 31 C : 0.001488033 -0.001564944 0.000000008 32 C : -0.000958958 -0.000594380 -0.000000004 33 C : -0.002078650 -0.001855198 -0.000000007 34 C : 0.000730243 0.001163568 0.000000002 35 C : -0.002682969 -0.002205666 -0.000000006 36 C : 0.000689249 -0.000446179 0.000000002 37 C : -0.003363492 -0.000425653 -0.000000003 38 C : 0.001105421 -0.000324836 -0.000000001 39 C : -0.002051588 0.001950472 0.000000009 40 C : 0.001144749 -0.000776651 0.000000002 41 C : -0.000816591 0.001334409 0.000000004 42 C : 0.001986905 -0.001583815 -0.000000006 43 C : 0.001157476 -0.000623078 -0.000000005 44 C : -0.001353491 -0.001352712 0.000000005 45 C : 0.001003713 0.000905779 0.000000000 46 C : -0.002494377 -0.002092702 0.000000012 47 C : 0.000810062 0.000253458 -0.000000003 48 C : -0.003727935 0.000472411 -0.000000000 49 C : 0.000123909 0.000764067 -0.000000002 50 C : -0.003118014 0.002456148 -0.000000005 51 C : 0.000825333 -0.001097922 0.000000003 52 C : -0.002216941 0.002912249 -0.000000008 53 C : -0.001243688 0.000804454 -0.000000005 54 C : 0.001339116 0.001523802 0.000000005 55 C : -0.001071189 -0.000707666 0.000000000 56 C : 0.002135216 0.001994476 0.000000010 57 C : -0.001099016 -0.000321224 -0.000000004 58 C : 0.003364055 -0.000442968 0.000000000 59 C : -0.000711066 -0.000436219 -0.000000002 60 C : 0.002594897 -0.002085468 -0.000000004 61 C : 0.001611203 -0.000262065 0.000000005 62 C : -0.001614653 0.000013071 0.000000005 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000041 -0.0000000012 0.0000245246 Norm of the Cartesian gradient ... 0.0160985209 RMS gradient ... 0.0011804008 MAX gradient ... 0.0037279352 ------- TIMINGS ------- Total SCF gradient time .... 1.798 sec Densities .... 0.046 sec ( 2.5%) One electron gradient .... 0.086 sec ( 4.8%) RI-J Coulomb gradient .... 0.404 sec ( 22.5%) XC gradient .... 1.137 sec ( 63.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420127441 Eh Current gradient norm .... 0.016098521 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 .... 0.990827155 Lowest eigenvalues of augmented Hessian: -0.000327140 0.008874634 0.009999984 0.009999986 0.009999996 Length of the computed step .... 0.136386353 The final length of the internal step .... 0.136386353 Converting the step to Cartesian space: Initial RMS(Int)= 0.0093892237 Transforming coordinates: Iter 0: RMS(Cart)= 0.0191934680 RMS(Int)= 0.0093889238 Iter 5: RMS(Cart)= 0.0000000496 RMS(Int)= 0.0000000102 done Storing new coordinates .... done The predicted energy change is .... -0.000166613 Previously predicted energy change .... -0.000192646 Actually observed energy change .... -0.000272670 Ratio of predicted to observed change .... 1.415393573 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002726699 0.0000050000 NO RMS gradient 0.0006920075 0.0001000000 NO MAX gradient 0.0030456130 0.0003000000 NO RMS step 0.0093892237 0.0020000000 NO MAX step 0.0438633045 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0232 Max(Angles) 0.75 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 3,C 0) 11.0911 -0.000147 0.0081 11.0992 2. B(C 6,C 0) 19.9391 -0.000042 0.0011 19.9402 3. B(C 6,C 3) 11.1041 0.000027 -0.0009 11.1031 4. B(C 9,C 3) 19.9429 -0.000028 -0.0001 19.9428 5. B(C 9,C 6) 11.1093 -0.000085 0.0019 11.1112 6. B(C 9,C 0) 24.7143 0.000046 -0.0061 24.7082 7. B(C 20,C 0) 1.2762 0.000086 -0.0004 1.2758 8. B(C 21,C 19) 1.2764 0.000292 -0.0002 1.2761 9. B(C 22,C 18) 1.2769 0.000581 -0.0007 1.2762 10. B(C 23,C 3) 19.9793 0.000145 -0.0159 19.9634 11. B(C 23,C 6) 24.7767 0.000193 -0.0209 24.7558 12. B(C 23,C 17) 1.2752 0.000002 0.0004 1.2756 13. B(C 23,C 9) 24.5101 0.000231 -0.0232 24.4869 14. B(C 23,C 0) 11.1284 0.000292 -0.0230 11.1055 15. B(C 24,C 16) 1.2774 0.000910 -0.0004 1.2770 16. B(C 25,C 15) 1.2751 0.000230 -0.0001 1.2750 17. B(C 26,C 23) 11.1296 0.000045 -0.0119 11.1178 18. B(C 26,C 0) 19.8679 0.000182 -0.0191 19.8488 19. B(C 26,C 3) 24.5790 0.000043 -0.0086 24.5703 20. B(C 26,C 6) 24.2962 0.000076 -0.0101 24.2861 21. B(C 26,C 14) 1.2774 0.000587 -0.0001 1.2774 22. B(C 26,C 9) 19.0455 0.000173 -0.0123 19.0332 23. B(C 27,C 13) 1.2747 -0.000418 0.0008 1.2756 24. B(C 28,C 12) 1.2771 0.000391 0.0000 1.2771 25. B(C 29,C 23) 20.1255 0.000176 -0.0216 20.1039 26. B(C 29,C 3) 24.4931 0.000178 -0.0169 24.4762 27. B(C 29,C 11) 1.2756 0.000011 0.0014 1.2770 28. B(C 29,C 26) 11.1191 0.000030 -0.0029 11.1161 29. B(C 29,C 0) 24.8147 0.000228 -0.0216 24.7932 30. B(C 29,C 9) 9.9587 0.000282 -0.0197 9.9391 31. B(C 29,C 6) 19.1889 0.000193 -0.0184 19.1705 32. B(C 30,C 10) 1.2754 -0.000774 0.0013 1.2768 33. B(C 31,C 9) 1.2760 0.000505 -0.0002 1.2758 34. B(C 32,C 8) 1.2773 0.000837 -0.0006 1.2767 35. B(C 33,C 7) 1.2742 -0.000140 0.0008 1.2750 36. B(C 34,C 6) 1.2780 0.001025 -0.0003 1.2777 37. B(C 35,C 5) 1.2743 0.000253 -0.0000 1.2743 38. B(C 36,C 4) 1.2778 0.000682 -0.0003 1.2775 39. B(C 37,C 3) 1.2740 -0.000318 0.0005 1.2745 40. B(C 38,C 2) 1.2775 0.000602 -0.0003 1.2772 41. B(C 39,C 1) 1.2746 0.000134 0.0005 1.2751 42. B(C 40,C 39) 1.2779 0.001408 -0.0016 1.2763 43. B(C 40,C 2) 1.2742 -0.000125 0.0008 1.2750 44. B(C 41,C 20) 1.2740 -0.001382 0.0004 1.2744 45. B(C 41,C 1) 1.2772 0.000872 -0.0006 1.2766 46. B(C 42,C 0) 1.2760 0.000385 -0.0004 1.2756 47. B(C 43,C 22) 1.2744 -0.002031 0.0009 1.2753 48. B(C 43,C 19) 1.2757 -0.000334 -0.0000 1.2757 49. B(C 44,C 23) 1.2775 0.001013 -0.0016 1.2760 50. B(C 44,C 18) 1.2752 -0.000260 0.0008 1.2760 51. B(C 45,C 24) 1.2731 -0.002844 0.0001 1.2732 52. B(C 45,C 17) 1.2770 0.000399 -0.0002 1.2768 53. B(C 46,C 25) 1.2769 0.000442 -0.0003 1.2766 54. B(C 46,C 16) 1.2747 -0.000420 0.0008 1.2755 55. B(C 47,C 26) 1.2728 -0.003046 0.0005 1.2732 56. B(C 47,C 15) 1.2774 0.000647 -0.0002 1.2772 57. B(C 48,C 27) 1.2768 0.000115 -0.0000 1.2767 58. B(C 48,C 14) 1.2751 0.000165 -0.0000 1.2750 59. B(C 49,C 28) 1.2729 -0.003027 0.0003 1.2732 60. B(C 49,C 13) 1.2775 0.000912 -0.0003 1.2771 61. B(C 50,C 29) 1.2776 0.001269 -0.0015 1.2762 62. B(C 50,C 12) 1.2750 -0.000066 0.0006 1.2756 63. B(C 51,C 30) 1.2740 -0.002706 0.0023 1.2763 64. B(C 51,C 11) 1.2771 0.000825 -0.0004 1.2766 65. B(C 52,C 10) 1.2766 0.000497 -0.0003 1.2763 66. B(C 53,C 32) 1.2738 -0.001717 0.0006 1.2744 67. B(C 53,C 9) 1.2764 0.000154 -0.0005 1.2759 68. B(C 54,C 33) 1.2778 0.001208 -0.0014 1.2764 69. B(C 54,C 8) 1.2745 0.000031 0.0007 1.2752 70. B(C 55,C 34) 1.2725 -0.002422 -0.0000 1.2725 71. B(C 55,C 7) 1.2775 0.000496 -0.0002 1.2773 72. B(C 56,C 35) 1.2777 0.000827 -0.0005 1.2772 73. B(C 56,C 6) 1.2740 -0.000331 0.0005 1.2745 74. B(C 57,C 36) 1.2722 -0.002638 0.0001 1.2724 75. B(C 57,C 5) 1.2778 0.000683 -0.0003 1.2775 76. B(C 58,C 37) 1.2777 0.000845 -0.0005 1.2771 77. B(C 58,C 4) 1.2743 0.000248 -0.0000 1.2743 78. B(C 59,C 38) 1.2726 -0.002218 -0.0002 1.2725 79. B(C 59,C 3) 1.2779 0.001091 -0.0003 1.2776 80. B(C 60,C 52) 1.2755 -0.000400 0.0013 1.2768 81. B(C 60,C 31) 1.2763 -0.000135 0.0011 1.2773 82. B(C 61,C 42) 1.2761 -0.000306 0.0002 1.2763 83. B(C 61,C 21) 1.2756 -0.000305 0.0002 1.2757 84. A(C 20,C 0,C 42) 173.79 -0.000019 0.15 173.94 85. L(C 39,C 1,C 41,C 20, 1) 175.03 0.000646 -0.20 174.83 86. L(C 39,C 1,C 41,C 20, 2) 180.00 0.000000 -0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 -0.000000 0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.56 0.000290 -0.12 174.45 89. A(C 37,C 3,C 59) 173.75 -0.000150 0.02 173.77 90. A(C 36,C 4,C 58) 173.56 -0.000783 0.39 173.95 91. A(C 35,C 5,C 57) 173.48 -0.000829 0.43 173.91 92. A(C 34,C 6,C 56) 173.48 -0.000283 0.14 173.62 93. L(C 33,C 7,C 55,C 54, 2) 180.00 0.000000 -0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.68 0.000391 -0.20 174.47 95. L(C 32,C 8,C 54,C 53, 2) 180.00 0.000000 -0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 175.24 0.000737 -0.27 174.97 97. A(C 31,C 9,C 53) 173.50 -0.000447 0.43 173.93 98. A(C 30,C 10,C 52) 174.70 0.000319 -0.47 174.23 99. L(C 29,C 11,C 51,C 30, 1) 174.75 0.000756 -0.20 174.55 100. L(C 29,C 11,C 51,C 30, 2) 180.00 -0.000000 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.30 0.000403 -0.05 174.25 102. L(C 28,C 12,C 50,C 29, 2) 180.00 -0.000000 0.00 180.00 103. A(C 27,C 13,C 49) 174.43 -0.000108 -0.04 174.39 104. A(C 26,C 14,C 48) 173.43 -0.001129 0.57 174.01 105. A(C 25,C 15,C 47) 173.77 -0.000617 0.32 174.10 106. A(C 24,C 16,C 46) 174.45 0.000191 -0.09 174.36 107. L(C 23,C 17,C 45,C 44, 1) 173.96 0.000125 0.14 174.10 108. L(C 23,C 17,C 45,C 44, 2) 180.00 0.000000 -0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 174.81 0.000653 -0.34 174.47 110. L(C 22,C 18,C 44,C 43, 2) 180.00 0.000000 -0.00 180.00 111. A(C 21,C 19,C 43) 174.86 0.000277 -0.36 174.50 112. L(C 0,C 20,C 41,C 1, 1) 174.56 0.000332 -0.01 174.55 113. L(C 0,C 20,C 41,C 1, 2) 180.00 -0.000000 0.00 180.00 114. A(C 19,C 21,C 61) 173.81 -0.000615 0.05 173.86 115. A(C 18,C 22,C 43) 173.42 -0.000780 0.19 173.61 116. A(C 17,C 23,C 44) 172.20 -0.000992 0.70 172.90 117. A(C 16,C 24,C 45) 174.75 0.000548 -0.20 174.55 118. L(C 15,C 25,C 46,C 47, 2) 180.00 -0.000000 -0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 175.36 0.000832 -0.40 174.96 120. L(C 14,C 26,C 47,C 48, 2) 180.00 0.000000 -0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.00 -0.000234 0.08 174.08 122. L(C 13,C 27,C 48,C 49, 2) 180.00 0.000000 -0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.53 0.000062 -0.15 174.38 124. A(C 12,C 28,C 49) 173.96 -0.000185 0.04 173.99 125. A(C 11,C 29,C 50) 171.87 -0.001099 0.75 172.62 126. L(C 10,C 30,C 51,C 11, 2) 180.00 -0.000000 0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 175.24 0.000960 -0.58 174.66 128. A(C 9,C 31,C 60) 173.59 -0.000629 0.28 173.87 129. A(C 8,C 32,C 53) 173.14 -0.001008 0.56 173.70 130. A(C 7,C 33,C 54) 174.36 -0.000068 0.07 174.43 131. A(C 6,C 34,C 55) 174.39 0.000240 -0.11 174.28 132. L(C 5,C 35,C 56,C 57, 2) 180.00 -0.000000 -0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.66 0.000364 -0.17 174.49 134. L(C 4,C 36,C 57,C 58, 2) 180.00 0.000000 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.79 0.000404 -0.21 174.58 136. L(C 3,C 37,C 58,C 59, 2) 180.00 0.000000 -0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.15 0.000089 -0.12 174.02 138. A(C 2,C 38,C 59) 173.93 -0.000183 0.02 173.95 139. A(C 1,C 39,C 40) 173.83 -0.000288 0.18 174.01 140. A(C 2,C 40,C 39) 174.14 -0.000230 0.18 174.32 141. A(C 1,C 41,C 20) 173.03 -0.000992 0.55 173.58 142. A(C 0,C 42,C 61) 173.43 -0.000700 0.29 173.72 143. L(C 19,C 43,C 22,C 18, 2) 180.00 0.000000 -0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 175.32 0.000742 -0.46 174.85 145. A(C 18,C 44,C 23) 173.27 -0.000516 0.32 173.59 146. A(C 17,C 45,C 24) 173.63 -0.000109 0.08 173.71 147. L(C 16,C 46,C 25,C 24, 2) 180.00 -0.000000 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.75 0.000479 -0.25 174.50 149. L(C 15,C 47,C 26,C 25, 1) 174.79 0.000261 -0.12 174.67 150. L(C 15,C 47,C 26,C 25, 2) 180.00 -0.000000 0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 -0.000000 0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 175.05 0.000411 -0.25 174.80 153. A(C 13,C 49,C 28) 174.88 0.000380 -0.21 174.67 154. A(C 12,C 50,C 29) 173.55 -0.000410 0.49 174.05 155. A(C 11,C 51,C 30) 173.22 -0.000445 0.09 173.31 156. A(C 10,C 52,C 60) 173.78 -0.000581 -0.08 173.70 157. L(C 9,C 53,C 32,C 8, 2) 180.00 0.000000 -0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.64 0.000167 0.11 174.74 159. A(C 8,C 54,C 33) 174.03 -0.000159 0.10 174.13 160. A(C 7,C 55,C 34) 173.99 -0.000109 -0.02 173.97 161. L(C 6,C 56,C 35,C 34, 2) 180.00 -0.000000 0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 173.97 -0.000017 -0.05 173.92 163. L(C 5,C 57,C 36,C 35, 2) 180.00 -0.000000 0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.77 0.000391 -0.20 174.57 165. L(C 4,C 58,C 37,C 36, 2) 180.00 -0.000000 0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.80 0.000435 -0.23 174.56 167. A(C 3,C 59,C 38) 174.46 0.000252 -0.13 174.32 168. L(C 31,C 60,C 52,C 9, 2) 180.00 -0.000000 0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 175.70 0.001314 -0.75 174.95 170. L(C 21,C 61,C 42,C 19, 2) 180.00 -0.000000 0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 175.74 0.001263 -0.66 175.08 172. D(C 35,C 5,C 4,C 58) 0.00 0.000000 -0.00 -0.00 173. D(C 25,C 15,C 14,C 48) 0.00 0.000000 -0.00 -0.00 174. D(C 61,C 21,C 19,C 43) 0.00 -0.000000 0.00 0.00 175. D(C 18,C 22,C 19,C 21) 0.00 0.000000 -0.00 -0.00 176. D(C 45,C 24,C 16,C 46) 0.00 0.000000 -0.00 -0.00 177. D(C 15,C 25,C 16,C 24) 0.00 0.000000 -0.00 -0.00 178. D(C 13,C 27,C 14,C 26) -0.00 -0.000000 0.00 0.00 179. D(C 60,C 31,C 9,C 53) -0.00 -0.000000 0.00 0.00 180. D(C 8,C 32,C 9,C 31) 0.00 0.000000 -0.00 -0.00 181. D(C 55,C 34,C 6,C 56) 0.00 0.000000 -0.00 -0.00 182. D(C 5,C 35,C 6,C 34) 0.00 0.000000 -0.00 -0.00 183. D(C 3,C 37,C 4,C 36) -0.00 -0.000000 0.00 0.00 184. D(C 2,C 40,C 39,C 1) -0.00 -0.000000 0.00 0.00 185. D(C 39,C 40,C 38,C 59) -0.00 -0.000000 0.00 0.00 186. D(C 1,C 41,C 0,C 42) -0.00 -0.000000 0.00 0.00 187. D(C 20,C 41,C 39,C 40) -0.00 -0.000000 0.00 0.00 188. D(C 0,C 42,C 21,C 19) -0.00 -0.000000 0.00 0.00 189. D(C 61,C 42,C 0,C 20) -0.00 -0.000000 0.00 0.00 190. D(C 18,C 44,C 23,C 17) 0.00 0.000000 -0.00 -0.00 191. D(C 23,C 44,C 22,C 43) 0.00 0.000000 -0.00 -0.00 192. D(C 17,C 45,C 24,C 16) 0.00 0.000000 -0.00 -0.00 193. D(C 24,C 45,C 23,C 44) 0.00 0.000000 -0.00 -0.00 194. D(C 16,C 46,C 15,C 47) 0.00 0.000000 -0.00 -0.00 195. D(C 14,C 48,C 13,C 49) -0.00 -0.000000 0.00 0.00 196. D(C 13,C 49,C 28,C 12) -0.00 -0.000000 0.00 0.00 197. D(C 28,C 49,C 13,C 27) -0.00 -0.000000 0.00 0.00 198. D(C 12,C 50,C 29,C 11) -0.00 -0.000000 0.00 0.00 199. D(C 29,C 50,C 28,C 49) -0.00 -0.000000 0.00 0.00 200. D(C 30,C 51,C 29,C 50) -0.00 -0.000000 0.00 0.00 201. D(C 11,C 51,C 10,C 52) -0.00 -0.000000 0.00 0.00 202. D(C 60,C 52,C 10,C 30) -0.00 -0.000000 0.00 0.00 203. D(C 10,C 52,C 31,C 9) -0.00 -0.000000 0.00 0.00 204. D(C 8,C 54,C 33,C 7) 0.00 0.000000 -0.00 -0.00 205. D(C 33,C 54,C 32,C 53) 0.00 0.000000 -0.00 -0.00 206. D(C 7,C 55,C 34,C 6) 0.00 0.000000 -0.00 -0.00 207. D(C 34,C 55,C 33,C 54) 0.00 0.000000 -0.00 -0.00 208. D(C 6,C 56,C 5,C 57) 0.00 0.000000 -0.00 -0.00 209. D(C 4,C 58,C 3,C 59) -0.00 -0.000000 0.00 0.00 210. D(C 3,C 59,C 38,C 2) -0.00 -0.000000 0.00 0.00 211. D(C 38,C 59,C 3,C 37) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.204 %) Internal coordinates : 0.000 s ( 0.488 %) B/P matrices and projection : 0.008 s (50.864 %) Hessian update/contruction : 0.001 s ( 5.204 %) Making the step : 0.004 s (25.307 %) Converting the step to Cartesian: 0.001 s ( 4.214 %) Storing new data : 0.000 s ( 0.270 %) Checking convergence : 0.000 s ( 0.686 %) Final printing : 0.002 s (12.756 %) Total time : 0.015 s Time for energy+gradient : 100.286 s Time for complete geometry iter : 112.204 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.355312 2.526447 0.000028 C 11.012910 6.095531 0.000004 C 8.678075 9.110358 -0.000021 C 5.553513 11.297357 -0.000038 C 1.909874 12.422426 -0.000041 C -1.906143 12.427148 -0.000031 C -5.549627 11.302910 -0.000010 C -8.664673 9.101879 0.000016 C -10.993452 6.081445 0.000036 C -12.352830 2.517894 0.000045 C -12.397441 -2.556290 0.000029 C -11.103206 -6.145884 0.000004 C -8.734215 -9.131653 -0.000022 C -5.556657 -11.242782 -0.000039 C -1.906545 -12.355630 -0.000042 C 1.908993 -12.349185 -0.000031 C 5.564002 -11.251387 -0.000010 C 8.746563 -9.150237 0.000017 C 11.080183 -6.138678 0.000037 C 12.361266 -2.545885 0.000044 C 12.028565 3.759704 0.000021 C 12.551331 -1.283970 0.000042 C 11.631623 -4.987707 0.000041 C 9.643027 -8.242710 0.000025 C 6.694646 -10.657785 -0.000001 C 3.158291 -12.094484 -0.000025 C -0.635312 -12.480778 -0.000040 C -4.377639 -11.729619 -0.000042 C -7.747050 -9.941958 -0.000029 C -10.435588 -7.234493 -0.000005 C -12.087677 -3.794961 0.000021 C -12.556765 1.258421 0.000043 C -11.569780 4.942174 0.000041 C -9.539153 8.173967 0.000023 C -6.662572 10.675274 -0.000002 C -3.155107 12.174205 -0.000024 C 0.638201 12.544738 -0.000039 C 4.379926 11.794480 -0.000041 C 7.712915 9.946849 -0.000028 C 10.339619 7.178347 -0.000005 C 9.556289 8.186017 -0.000013 C 11.586641 4.955047 0.000012 C 12.549861 1.265739 0.000034 C 12.051231 -3.783360 0.000043 C 10.420531 -7.230941 0.000031 C 7.760578 -9.961482 0.000008 C 4.381911 -11.730524 -0.000017 C 0.637933 -12.474250 -0.000036 C -3.155488 -12.098930 -0.000043 C -6.683809 -10.642316 -0.000035 C -9.634054 -8.227543 -0.000014 C -11.664172 -4.999032 0.000013 C -12.581132 -1.293228 0.000035 C -12.016768 3.748708 0.000044 C -10.320308 7.164500 0.000030 C -7.703157 9.942797 0.000007 C -4.376758 11.801637 -0.000017 C -0.634174 12.546414 -0.000035 C 3.158436 12.167458 -0.000042 C 6.668863 10.674287 -0.000034 C -12.625191 -0.017137 0.000040 C 12.605336 -0.009336 0.000039 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.348156 4.774292 0.000053 1 C 6.0000 0 12.011 20.811383 11.518884 0.000007 2 C 6.0000 0 12.011 16.399184 17.216081 -0.000040 3 C 6.0000 0 12.011 10.494619 21.348910 -0.000073 4 C 6.0000 0 12.011 3.609139 23.474984 -0.000078 5 C 6.0000 0 12.011 -3.602089 23.483906 -0.000058 6 C 6.0000 0 12.011 -10.487276 21.359404 -0.000019 7 C 6.0000 0 12.011 -16.373859 17.200058 0.000029 8 C 6.0000 0 12.011 -20.774614 11.492265 0.000069 9 C 6.0000 0 12.011 -23.343466 4.758130 0.000084 10 C 6.0000 0 12.011 -23.427768 -4.830689 0.000055 11 C 6.0000 0 12.011 -20.982018 -11.614038 0.000008 12 C 6.0000 0 12.011 -16.505275 -17.256324 -0.000041 13 C 6.0000 0 12.011 -10.500561 -21.245779 -0.000074 14 C 6.0000 0 12.011 -3.602848 -23.348756 -0.000080 15 C 6.0000 0 12.011 3.607474 -23.336578 -0.000059 16 C 6.0000 0 12.011 10.514440 -21.262041 -0.000018 17 C 6.0000 0 12.011 16.528608 -17.291442 0.000031 18 C 6.0000 0 12.011 20.938512 -11.600420 0.000070 19 C 6.0000 0 12.011 23.359408 -4.811026 0.000082 20 C 6.0000 0 12.011 22.730693 7.104811 0.000039 21 C 6.0000 0 12.011 23.718578 -2.426352 0.000080 22 C 6.0000 0 12.011 21.980581 -9.425401 0.000077 23 C 6.0000 0 12.011 18.222681 -15.576465 0.000046 24 C 6.0000 0 12.011 12.651047 -20.140295 -0.000002 25 C 6.0000 0 12.011 5.968305 -22.855262 -0.000047 26 C 6.0000 0 12.011 -1.200565 -23.585253 -0.000076 27 C 6.0000 0 12.011 -8.272539 -22.165768 -0.000079 28 C 6.0000 0 12.011 -14.639802 -18.787578 -0.000054 29 C 6.0000 0 12.011 -19.720404 -13.671211 -0.000010 30 C 6.0000 0 12.011 -22.842399 -7.171437 0.000040 31 C 6.0000 0 12.011 -23.728848 2.378072 0.000082 32 C 6.0000 0 12.011 -21.863716 9.339355 0.000077 33 C 6.0000 0 12.011 -18.026387 15.446559 0.000044 34 C 6.0000 0 12.011 -12.590436 20.173345 -0.000003 35 C 6.0000 0 12.011 -5.962289 23.005913 -0.000046 36 C 6.0000 0 12.011 1.206026 23.706119 -0.000074 37 C 6.0000 0 12.011 8.276860 22.288338 -0.000077 38 C 6.0000 0 12.011 14.575296 18.796821 -0.000054 39 C 6.0000 0 12.011 19.539048 13.565109 -0.000009 40 C 6.0000 0 12.011 18.058770 15.469330 -0.000025 41 C 6.0000 0 12.011 21.895578 9.363682 0.000024 42 C 6.0000 0 12.011 23.715800 2.391900 0.000065 43 C 6.0000 0 12.011 22.773526 -7.149514 0.000081 44 C 6.0000 0 12.011 19.691950 -13.664499 0.000059 45 C 6.0000 0 12.011 14.665368 -18.824472 0.000014 46 C 6.0000 0 12.011 8.280612 -22.167477 -0.000033 47 C 6.0000 0 12.011 1.205519 -23.572915 -0.000068 48 C 6.0000 0 12.011 -5.963008 -22.863664 -0.000081 49 C 6.0000 0 12.011 -12.630568 -20.111063 -0.000065 50 C 6.0000 0 12.011 -18.205724 -15.547804 -0.000026 51 C 6.0000 0 12.011 -22.042091 -9.446802 0.000024 52 C 6.0000 0 12.011 -23.774893 -2.443847 0.000067 53 C 6.0000 0 12.011 -22.708400 7.084032 0.000082 54 C 6.0000 0 12.011 -19.502555 13.538943 0.000057 55 C 6.0000 0 12.011 -14.556858 18.789164 0.000013 56 C 6.0000 0 12.011 -8.270873 22.301862 -0.000033 57 C 6.0000 0 12.011 -1.198416 23.709287 -0.000067 58 C 6.0000 0 12.011 5.968579 22.993164 -0.000079 59 C 6.0000 0 12.011 12.602325 20.171478 -0.000064 60 C 6.0000 0 12.011 -23.858153 -0.032385 0.000076 61 C 6.0000 0 12.011 23.820633 -0.017642 0.000074 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.813188042353 0.00000000 0.00000000 C 2 1 0 3.813218781873 162.85624312 0.00000000 C 3 2 1 3.813902244732 162.74564686 0.00000000 C 4 3 2 3.813382591822 162.16982053 0.00000000 C 5 4 3 3.816020040147 162.91144501 0.00000000 C 6 5 4 3.812989413250 162.78090366 0.00000000 C 7 6 5 3.814190201436 161.90391021 0.00000000 C 8 7 6 3.813952589869 162.87680944 0.00000000 C 9 8 7 3.814027388764 163.24769756 0.00000000 C 10 9 8 5.074380396581 159.62349780 0.00000000 C 11 10 9 3.815786933369 159.66941393 0.00000000 C 12 11 10 3.811420978285 161.39742907 0.00000000 C 13 12 11 3.814936406100 162.02899834 0.00000000 C 14 13 12 3.815986078438 163.35588119 0.00000000 C 15 14 13 3.815543696542 162.94778558 0.00000000 C 16 15 14 3.816313797190 163.37891246 0.00000000 C 17 16 15 3.813597418984 163.28477312 0.00000000 C 18 17 16 3.809891200002 161.20476332 0.00000000 C 19 18 17 3.814359027860 161.85305036 0.00000000 C 1 2 3 1.275808330114 5.77289164 180.00011956 C 20 19 18 1.276148252316 168.94056883 0.00000000 C 19 18 17 1.276252106800 167.82778403 0.00000000 C 18 17 16 1.275638255184 168.08176265 0.00000000 C 17 16 15 1.276995801534 169.01782255 0.00000000 C 16 15 14 1.274997228152 168.57350068 0.00000000 C 15 14 13 1.277378901944 168.66700988 0.00000000 C 14 13 12 1.275576106507 168.83703986 0.00000000 C 13 12 11 1.277141329656 167.80995632 0.00000000 C 12 11 10 1.277020904351 168.30708751 0.00000000 C 11 10 9 1.276815616254 165.45583086 0.00000000 C 10 9 8 1.275876335721 168.31733969 0.00000000 C 9 8 7 1.276750800349 169.20115853 0.00000000 C 8 7 6 1.275043740874 168.54626181 0.00000000 C 7 6 5 1.277721181683 167.72774529 0.00000000 C 6 5 4 1.274320171746 168.48026794 0.00000000 C 5 4 3 1.277541027527 168.33446155 0.00000000 C 4 3 2 1.274534716608 167.96755854 0.00000000 C 3 2 1 1.277204876418 168.67106129 0.00000000 C 2 1 21 1.275072929108 168.73907966 179.99999915 C 3 2 1 1.275016765599 5.77813428 180.00022973 C 21 1 2 1.274418184940 174.54978345 0.00000000 C 1 2 3 1.275630641149 168.16027525 0.00000000 C 23 19 24 1.275352289833 173.60946906 0.00000000 C 19 18 17 1.276001391005 6.64258227 179.99985570 C 25 17 26 1.273205004865 174.54611038 0.00000000 C 17 16 15 1.275504131927 5.34630179 179.99986629 C 27 15 28 1.273261655250 174.08377338 0.00000000 C 15 14 13 1.275050242361 5.34097050 180.00002480 C 29 13 30 1.273178371303 173.99242882 0.00000000 C 13 12 11 1.275587943561 6.43490725 180.00021008 C 31 11 12 1.276379572755 174.66229004 0.00000000 C 11 10 9 1.276349774025 8.77838439 180.00004870 C 33 9 34 1.274424371795 173.69870149 0.00000000 C 9 8 7 1.275198773605 5.77058803 179.99984979 C 35 7 36 1.272533257444 174.27841897 0.00000000 C 7 6 5 1.274500805408 5.88795145 179.99987634 C 37 5 38 1.272376812267 174.58157406 0.00000000 C 5 4 3 1.274329571153 5.61781332 180.00001436 C 39 3 41 1.272480856994 173.95160963 0.00000000 C 53 11 31 1.276851351796 173.70277129 0.00000000 C 22 20 44 1.275777915168 173.86082835 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.205881097190 0.00000000 0.00000000 C 2 1 0 7.205939186465 162.85624312 0.00000000 C 3 2 1 7.207230744092 162.74564686 0.00000000 C 4 3 2 7.206248742406 162.16982053 0.00000000 C 5 4 3 7.211232797434 162.91144501 0.00000000 C 6 5 4 7.205505742584 162.78090366 0.00000000 C 7 6 5 7.207774903400 161.90391021 0.00000000 C 8 7 6 7.207325882612 162.87680944 0.00000000 C 9 8 7 7.207467232038 163.24769756 0.00000000 C 10 9 8 9.589189248877 159.62349780 0.00000000 C 11 10 9 7.210792289463 159.66941393 0.00000000 C 12 11 10 7.202541830042 161.39742907 0.00000000 C 13 12 11 7.209185025854 162.02899834 0.00000000 C 14 13 12 7.211168619104 163.35588119 0.00000000 C 15 14 13 7.210332638474 162.94778558 0.00000000 C 16 15 14 7.211787917794 163.37891246 0.00000000 C 17 16 15 7.206654706908 163.28477312 0.00000000 C 18 17 16 7.199650968041 161.20476332 0.00000000 C 19 18 17 7.208093939105 161.85305036 0.00000000 C 1 2 3 2.410928343292 5.77289164 180.00011956 C 20 19 18 2.411570703159 168.94056883 0.00000000 C 19 18 17 2.411766959691 167.82778403 0.00000000 C 18 17 16 2.410606948250 168.08176265 0.00000000 C 17 16 15 2.413172339066 169.01782255 0.00000000 C 16 15 14 2.409395582715 168.57350068 0.00000000 C 15 14 13 2.413896293923 168.66700988 0.00000000 C 14 13 12 2.410489504272 168.83703986 0.00000000 C 13 12 11 2.413447347362 167.80995632 0.00000000 C 12 11 10 2.413219776515 168.30708751 0.00000000 C 11 10 9 2.412831838233 165.45583086 0.00000000 C 10 9 8 2.411056855263 168.31733969 0.00000000 C 9 8 7 2.412709353925 169.20115853 0.00000000 C 8 7 6 2.409483479022 168.54626181 0.00000000 C 7 6 5 2.414543108891 167.72774529 0.00000000 C 6 5 4 2.408116131531 168.48026794 0.00000000 C 5 4 3 2.414202666875 168.33446155 0.00000000 C 4 3 2 2.408521562564 167.96755854 0.00000000 C 3 2 1 2.413567433340 168.67106129 0.00000000 C 2 1 21 2.409538636790 168.73907966 179.99999915 C 3 2 1 2.409432503141 5.77813428 180.00022973 C 21 1 2 2.408301349625 174.54978345 0.00000000 C 1 2 3 2.410592559809 168.16027525 0.00000000 C 23 19 24 2.410066552054 173.60946906 0.00000000 C 19 18 17 2.411293175502 6.64258227 179.99985570 C 25 17 26 2.406008771533 174.54611038 0.00000000 C 17 16 15 2.410353492027 5.34630179 179.99986629 C 27 15 28 2.406115825245 174.08377338 0.00000000 C 15 14 13 2.409495765053 5.34097050 180.00002480 C 29 13 30 2.405958441394 173.99242882 0.00000000 C 13 12 11 2.410511873062 6.43490725 180.00021008 C 31 11 12 2.412007835438 174.66229004 0.00000000 C 11 10 9 2.411951524000 8.77838439 180.00004870 C 33 9 34 2.408313041088 173.69870149 0.00000000 C 9 8 7 2.409776448425 5.77058803 179.99984979 C 35 7 36 2.404739352876 174.27841897 0.00000000 C 7 6 5 2.408457479683 5.88795145 179.99987634 C 37 5 38 2.404443714336 174.58157406 0.00000000 C 5 4 3 2.408133893836 5.61781332 180.00001436 C 39 3 41 2.404640330377 173.95160963 0.00000000 C 53 11 31 2.412899368621 173.70277129 0.00000000 C 22 20 44 2.410870867373 173.86082835 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69516 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3935.455938883314 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.351e-09 Time for diagonalization ... 0.192 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.043e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.228 sec Total time needed ... 0.444 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 ... 1.0000e-11 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 ... 375871 Total number of batches ... 5892 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 9.9 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.3947648553112231 0.00e+00 6.44e-04 1.89e-03 1.73e-02 0.700 1.9 Warning: op=0 Small HOMO/LUMO gap ( 0.026) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3962781291756983 -1.51e-03 5.41e-04 1.52e-03 1.22e-02 0.700 2.8 ***Turning on AO-DIIS*** 3 -2360.3973624266509432 -1.08e-03 3.93e-04 1.19e-03 8.57e-03 0.700 2.0 4 -2360.3981214801979149 -7.59e-04 9.27e-04 2.77e-03 6.00e-03 0.000 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.3998946017864000 -1.77e-03 3.78e-05 1.48e-04 6.35e-05 3.2 *** Restarting incremental Fock matrix formation *** 6 -2360.3998947947475244 -1.93e-07 4.14e-05 1.45e-04 5.06e-05 1.6 7 -2360.3998940453466275 7.49e-07 2.24e-05 8.31e-05 9.00e-05 1.5 8 -2360.3998950927625629 -1.05e-06 1.15e-05 4.10e-05 1.38e-05 1.6 9 -2360.3998951237363144 -3.10e-08 7.55e-06 2.13e-05 1.42e-05 3.2 10 -2360.3998951433595721 -1.96e-08 8.26e-06 2.66e-05 7.60e-06 2.0 11 -2360.3998950815412172 6.18e-08 3.99e-06 1.62e-05 1.40e-05 1.8 12 -2360.3998951410267182 -5.95e-08 6.14e-06 2.33e-05 3.02e-06 1.9 13 -2360.3998951097310055 3.13e-08 1.30e-06 4.95e-06 6.13e-06 2.0 14 -2360.3998951194553229 -9.72e-09 5.24e-06 2.12e-05 5.02e-07 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.39989517962476 Eh -64229.74653 eV Components: Nuclear Repulsion : 3935.45593888331405 Eh 107089.20041 eV Electronic Energy : -6295.85583406293881 Eh -171318.94693 eV One Electron Energy: -10991.85622602884541 Eh -299103.61404 eV Two Electron Energy: 4696.00039196590660 Eh 127784.66711 eV Virial components: Potential Energy : -4710.96251498484708 Eh -128191.80718 eV Kinetic Energy : 2350.56261980522277 Eh 63962.06065 eV Virial Ratio : 2.00418507266793 DFT components: N(Alpha) : 185.999999683288 electrons N(Beta) : 185.999999683288 electrons N(Total) : 371.999999366576 electrons E(X) : -321.796570236221 Eh E(C) : -12.135985752510 Eh E(XC) : -333.932555988731 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.7243e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1187e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.2395e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.3542e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.0161e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.3603e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 39 sec Finished LeanSCF after 39.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 66.4 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023683453 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225669 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420352963063 ------------------------- -------------------- ************************************************************ * 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 ( 0.9 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000019310 0.000003987 0.000000000 2 C : 0.000016677 0.000009349 0.000000000 3 C : 0.000013307 0.000013931 -0.000000000 4 C : 0.000008773 0.000017911 -0.000000000 5 C : 0.000002818 0.000019029 -0.000000000 6 C : -0.000002799 0.000019190 -0.000000000 7 C : -0.000008954 0.000018154 -0.000000000 8 C : -0.000013279 0.000013768 0.000000000 9 C : -0.000016289 0.000009136 0.000000000 10 C : -0.000019056 0.000004073 0.000000000 11 C : -0.000019133 -0.000003713 0.000000000 12 C : -0.000018060 -0.000009961 0.000000000 13 C : -0.000013438 -0.000014801 -0.000000000 14 C : -0.000007986 -0.000016865 -0.000000000 15 C : -0.000002819 -0.000018872 -0.000000000 16 C : 0.000002786 -0.000018437 -0.000000000 17 C : 0.000007889 -0.000017026 -0.000000000 18 C : 0.000014107 -0.000015369 0.000000000 19 C : 0.000017791 -0.000009549 0.000000000 20 C : 0.000018443 -0.000003656 0.000000000 21 C : 0.000018617 0.000005881 0.000000000 22 C : 0.000018944 -0.000001899 0.000000000 23 C : 0.000018308 -0.000007492 0.000000000 24 C : 0.000016263 -0.000014135 0.000000000 25 C : 0.000009742 -0.000016656 -0.000000000 26 C : 0.000004418 -0.000017649 -0.000000000 27 C : -0.000000927 -0.000019084 -0.000000000 28 C : -0.000006317 -0.000017527 -0.000000000 29 C : -0.000011521 -0.000015691 -0.000000000 30 C : -0.000017499 -0.000012321 -0.000000000 31 C : -0.000018820 -0.000005606 0.000000000 32 C : -0.000019377 0.000002104 0.000000000 33 C : -0.000017634 0.000007692 0.000000000 34 C : -0.000014395 0.000012254 0.000000000 35 C : -0.000010603 0.000016816 -0.000000000 36 C : -0.000004768 0.000018963 -0.000000000 37 C : 0.000000943 0.000018880 -0.000000000 38 C : 0.000006773 0.000018533 -0.000000000 39 C : 0.000012049 0.000015491 -0.000000000 40 C : 0.000015807 0.000011041 -0.000000000 41 C : 0.000014571 0.000012489 -0.000000000 42 C : 0.000018049 0.000007837 0.000000000 43 C : 0.000019488 0.000001960 0.000000000 44 C : 0.000018114 -0.000005416 0.000000000 45 C : 0.000017378 -0.000011954 0.000000000 46 C : 0.000011991 -0.000016372 0.000000000 47 C : 0.000006113 -0.000017344 -0.000000000 48 C : 0.000000970 -0.000018718 -0.000000000 49 C : -0.000004574 -0.000018070 -0.000000000 50 C : -0.000009621 -0.000016173 -0.000000000 51 C : -0.000015480 -0.000013691 -0.000000000 52 C : -0.000018937 -0.000007891 0.000000000 53 C : -0.000019440 -0.000001838 0.000000000 54 C : -0.000018202 0.000005827 0.000000000 55 C : -0.000015512 0.000010798 0.000000000 56 C : -0.000012134 0.000015435 0.000000000 57 C : -0.000006897 0.000018811 -0.000000000 58 C : -0.000000893 0.000018935 -0.000000000 59 C : 0.000004721 0.000018717 -0.000000000 60 C : 0.000010443 0.000016718 -0.000000000 61 C : -0.000019113 0.000000097 0.000000000 62 C : 0.000018873 -0.000000034 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 ... 0.0001534205 RMS gradient ... 0.0000112493 MAX gradient ... 0.0000194882 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000083848 0.000784281 0.000000008 2 C : -0.000645198 -0.000142681 0.000000013 3 C : -0.000101759 -0.000184436 0.000000017 4 C : -0.000516752 0.000744744 -0.000000008 5 C : 0.000751012 0.000395470 -0.000000010 6 C : -0.000756931 0.000394687 0.000000002 7 C : 0.000637650 0.000908685 -0.000000008 8 C : -0.000011176 -0.000244337 0.000000021 9 C : 0.000586649 -0.000225139 0.000000005 10 C : -0.000132248 0.001171052 0.000000009 11 C : -0.000327616 0.001120054 0.000000014 12 C : 0.000379894 0.000847468 0.000000021 13 C : -0.000369497 0.000671327 0.000000024 14 C : 0.000227839 -0.000345275 -0.000000004 15 C : -0.001110745 -0.000306085 -0.000000011 16 C : 0.001071717 -0.000376344 0.000000003 17 C : -0.000269441 -0.000348486 -0.000000005 18 C : 0.000043006 0.000599456 0.000000025 19 C : -0.000472757 0.000344902 0.000000006 20 C : -0.000069413 -0.000039227 0.000000001 21 C : -0.000735367 0.000510147 -0.000000023 22 C : 0.000752348 -0.000220881 0.000000014 23 C : 0.001167934 0.000794901 0.000000016 24 C : 0.001008328 -0.000304964 0.000000009 25 C : 0.003067152 0.002249313 0.000000022 26 C : -0.000616813 0.000271293 -0.000000010 27 C : 0.003560058 -0.000412950 -0.000000000 28 C : 0.000009406 -0.000232595 -0.000000002 29 C : 0.002961581 -0.002596501 -0.000000039 30 C : -0.000122732 -0.002287221 -0.000000031 31 C : 0.000712166 -0.000797521 -0.000000022 32 C : -0.000482813 0.001442984 0.000000016 33 C : -0.001322027 -0.001156335 0.000000018 34 C : -0.000497860 -0.000540150 0.000000003 35 C : -0.003013037 -0.002328353 0.000000024 36 C : 0.000583264 -0.000246208 -0.000000011 37 C : -0.003413753 -0.000157775 0.000000007 38 C : 0.000368346 0.000033346 -0.000000001 39 C : -0.002560468 0.002263909 -0.000000033 40 C : -0.000030978 0.000632820 -0.000000018 41 C : 0.000534862 -0.000565711 0.000000001 42 C : 0.001274784 -0.001107185 0.000000015 43 C : 0.000668214 0.000198016 0.000000004 44 C : -0.000806682 -0.000635719 -0.000000012 45 C : -0.000290701 -0.000710254 -0.000000013 46 C : -0.002765403 -0.002352890 -0.000000047 47 C : -0.000003997 -0.000149162 0.000000008 48 C : -0.003403081 0.000224722 -0.000000002 49 C : 0.000606948 0.000277839 0.000000005 50 C : -0.003091829 0.002296421 0.000000017 51 C : -0.000035763 0.000303078 -0.000000002 52 C : -0.001048175 0.000134755 0.000000009 53 C : -0.000784839 -0.001392030 0.000000004 54 C : 0.000816436 0.000503990 -0.000000015 55 C : 0.000081503 0.000713280 -0.000000012 56 C : 0.002615426 0.002319058 -0.000000042 57 C : -0.000417249 0.000017161 0.000000010 58 C : 0.003415919 -0.000165901 -0.000000003 59 C : -0.000557113 -0.000250088 0.000000004 60 C : 0.003004868 -0.002295904 0.000000017 61 C : 0.000743624 -0.000088354 -0.000000004 62 C : -0.000950569 0.000037499 -0.000000005 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000186 0.0000000034 0.0000316251 Norm of the Cartesian gradient ... 0.0142501283 RMS gradient ... 0.0010448701 MAX gradient ... 0.0035600583 ------- TIMINGS ------- Total SCF gradient time .... 1.822 sec Densities .... 0.038 sec ( 2.1%) One electron gradient .... 0.089 sec ( 4.9%) RI-J Coulomb gradient .... 0.873 sec ( 47.9%) XC gradient .... 0.697 sec ( 38.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420352963 Eh Current gradient norm .... 0.014250128 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 .... 0.992373484 Lowest eigenvalues of augmented Hessian: -0.000194668 0.006294593 0.009999984 0.009999987 0.009999996 Length of the computed step .... 0.124214794 The final length of the internal step .... 0.124214794 Converting the step to Cartesian space: Initial RMS(Int)= 0.0085512991 Transforming coordinates: Iter 0: RMS(Cart)= 0.0123491480 RMS(Int)= 0.0085503083 Iter 5: RMS(Cart)= 0.0000001332 RMS(Int)= 0.0000000248 done Storing new coordinates .... done The predicted energy change is .... -0.000098836 Previously predicted energy change .... -0.000166613 Actually observed energy change .... -0.000225522 Ratio of predicted to observed change .... 1.353572659 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002255223 0.0000050000 NO RMS gradient 0.0006117838 0.0001000000 NO MAX gradient 0.0030534168 0.0003000000 NO RMS step 0.0085512991 0.0020000000 NO MAX step 0.0405182134 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0214 Max(Angles) 0.56 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 3,C 0) 11.0992 -0.000115 0.0054 11.1046 2. B(C 6,C 0) 19.9402 -0.000055 -0.0007 19.9395 3. B(C 6,C 3) 11.1031 -0.000000 -0.0015 11.1016 4. B(C 9,C 3) 19.9428 -0.000037 -0.0022 19.9406 5. B(C 9,C 6) 11.1113 -0.000105 -0.0008 11.1105 6. B(C 9,C 0) 24.7081 0.000056 -0.0065 24.7016 7. B(C 20,C 0) 1.2758 -0.000255 -0.0002 1.2756 8. B(C 21,C 19) 1.2761 0.000134 -0.0001 1.2761 9. B(C 22,C 18) 1.2763 0.000432 -0.0008 1.2754 10. B(C 23,C 3) 19.9634 0.000071 -0.0148 19.9486 11. B(C 23,C 6) 24.7558 0.000120 -0.0200 24.7357 12. B(C 23,C 17) 1.2756 0.000258 0.0000 1.2757 13. B(C 23,C 9) 24.4869 0.000251 -0.0213 24.4656 14. B(C 23,C 0) 11.1055 0.000166 -0.0185 11.0870 15. B(C 24,C 16) 1.2770 0.000864 -0.0010 1.2760 16. B(C 25,C 15) 1.2750 -0.000115 0.0005 1.2755 17. B(C 26,C 23) 11.1178 -0.000005 -0.0099 11.1079 18. B(C 26,C 0) 19.8488 0.000075 -0.0150 19.8338 19. B(C 26,C 3) 24.5703 0.000016 -0.0084 24.5619 20. B(C 26,C 6) 24.2861 0.000085 -0.0108 24.2753 21. B(C 26,C 14) 1.2774 0.000865 -0.0008 1.2765 22. B(C 26,C 9) 19.0331 0.000289 -0.0115 19.0216 23. B(C 27,C 13) 1.2756 0.000418 0.0003 1.2759 24. B(C 28,C 12) 1.2771 0.000887 -0.0008 1.2764 25. B(C 29,C 23) 20.1039 0.000147 -0.0214 20.0825 26. B(C 29,C 3) 24.4761 0.000237 -0.0176 24.4585 27. B(C 29,C 11) 1.2770 0.001234 -0.0001 1.2769 28. B(C 29,C 26) 11.1162 0.000037 -0.0052 11.1110 29. B(C 29,C 0) 24.7932 0.000213 -0.0205 24.7727 30. B(C 29,C 9) 9.9391 0.000453 -0.0167 9.9224 31. B(C 29,C 6) 19.1705 0.000291 -0.0186 19.1519 32. B(C 30,C 10) 1.2768 0.001070 -0.0001 1.2767 33. B(C 31,C 9) 1.2759 -0.000054 -0.0001 1.2758 34. B(C 32,C 8) 1.2768 0.000464 -0.0007 1.2760 35. B(C 33,C 7) 1.2750 0.000467 -0.0003 1.2748 36. B(C 34,C 6) 1.2777 0.000941 -0.0010 1.2767 37. B(C 35,C 5) 1.2743 -0.000023 0.0005 1.2748 38. B(C 36,C 4) 1.2775 0.000665 -0.0008 1.2768 39. B(C 37,C 3) 1.2745 0.000118 0.0005 1.2750 40. B(C 38,C 2) 1.2772 0.000658 -0.0007 1.2765 41. B(C 39,C 1) 1.2751 0.000372 0.0004 1.2754 42. B(C 40,C 39) 1.2763 -0.000176 -0.0011 1.2752 43. B(C 40,C 2) 1.2750 0.000610 -0.0003 1.2747 44. B(C 41,C 20) 1.2744 -0.000973 0.0007 1.2752 45. B(C 41,C 1) 1.2767 0.000557 -0.0007 1.2760 46. B(C 42,C 0) 1.2756 0.000115 -0.0001 1.2756 47. B(C 43,C 22) 1.2754 -0.000750 0.0008 1.2762 48. B(C 43,C 19) 1.2757 0.000102 -0.0003 1.2755 49. B(C 44,C 23) 1.2760 -0.000250 -0.0011 1.2749 50. B(C 44,C 18) 1.2760 0.000519 0.0002 1.2762 51. B(C 45,C 24) 1.2732 -0.002929 0.0014 1.2746 52. B(C 45,C 17) 1.2768 0.000698 -0.0008 1.2761 53. B(C 46,C 25) 1.2766 0.000425 -0.0006 1.2760 54. B(C 46,C 16) 1.2755 0.000469 0.0004 1.2759 55. B(C 47,C 26) 1.2733 -0.002502 0.0015 1.2747 56. B(C 47,C 15) 1.2772 0.000885 -0.0008 1.2763 57. B(C 48,C 27) 1.2767 0.000339 -0.0004 1.2763 58. B(C 48,C 14) 1.2751 -0.000185 0.0004 1.2755 59. B(C 49,C 28) 1.2732 -0.003053 0.0015 1.2747 60. B(C 49,C 13) 1.2771 0.000780 -0.0010 1.2761 61. B(C 50,C 29) 1.2762 -0.000080 -0.0012 1.2750 62. B(C 50,C 12) 1.2756 0.000178 0.0000 1.2756 63. B(C 51,C 30) 1.2764 0.000101 0.0010 1.2774 64. B(C 51,C 11) 1.2767 0.000653 -0.0011 1.2756 65. B(C 52,C 10) 1.2763 -0.000118 -0.0002 1.2761 66. B(C 53,C 32) 1.2744 -0.001124 0.0009 1.2753 67. B(C 53,C 9) 1.2759 -0.000379 -0.0003 1.2756 68. B(C 54,C 33) 1.2764 -0.000272 -0.0010 1.2754 69. B(C 54,C 8) 1.2752 0.000375 0.0004 1.2756 70. B(C 55,C 34) 1.2725 -0.002857 0.0014 1.2739 71. B(C 55,C 7) 1.2774 0.000639 -0.0007 1.2767 72. B(C 56,C 35) 1.2772 0.000486 -0.0007 1.2765 73. B(C 56,C 6) 1.2745 0.000089 0.0005 1.2750 74. B(C 57,C 36) 1.2724 -0.002730 0.0014 1.2738 75. B(C 57,C 5) 1.2775 0.000668 -0.0008 1.2768 76. B(C 58,C 37) 1.2772 0.000463 -0.0007 1.2764 77. B(C 58,C 4) 1.2743 -0.000019 0.0005 1.2748 78. B(C 59,C 38) 1.2725 -0.002760 0.0013 1.2738 79. B(C 59,C 3) 1.2776 0.001010 -0.0010 1.2766 80. B(C 60,C 52) 1.2769 0.001224 -0.0002 1.2767 81. B(C 60,C 31) 1.2774 0.001324 -0.0004 1.2770 82. B(C 61,C 42) 1.2763 0.000261 -0.0001 1.2761 83. B(C 61,C 21) 1.2758 0.000297 -0.0002 1.2756 84. A(C 20,C 0,C 42) 173.93 0.000001 0.11 174.04 85. L(C 39,C 1,C 41,C 20, 1) 174.83 0.000528 -0.18 174.65 86. L(C 39,C 1,C 41,C 20, 2) 180.00 -0.000000 0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000000 -0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.45 0.000230 -0.09 174.36 89. A(C 37,C 3,C 59) 173.77 -0.000202 0.04 173.81 90. A(C 36,C 4,C 58) 173.95 -0.000323 0.27 174.22 91. A(C 35,C 5,C 57) 173.91 -0.000315 0.30 174.21 92. A(C 34,C 6,C 56) 173.62 -0.000201 0.14 173.75 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000000 0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.47 0.000122 -0.15 174.33 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000000 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.97 0.000664 -0.25 174.72 97. A(C 31,C 9,C 53) 173.93 0.000540 0.26 174.19 98. A(C 30,C 10,C 52) 174.23 -0.000828 -0.26 173.97 99. L(C 29,C 11,C 51,C 30, 1) 174.55 0.000729 -0.20 174.35 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000000 0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.24 0.000585 -0.09 174.16 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000000 -0.00 180.00 103. A(C 27,C 13,C 49) 174.39 -0.000274 -0.02 174.37 104. A(C 26,C 14,C 48) 174.01 -0.000478 0.43 174.43 105. A(C 25,C 15,C 47) 174.10 -0.000232 0.23 174.33 106. A(C 24,C 16,C 46) 174.36 0.000043 -0.08 174.29 107. L(C 23,C 17,C 45,C 44, 1) 174.10 0.000283 0.08 174.18 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000000 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 174.47 0.000375 -0.27 174.20 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000000 0.00 180.00 111. A(C 21,C 19,C 43) 174.50 -0.000025 -0.27 174.23 112. L(C 0,C 20,C 41,C 1, 1) 174.55 0.000358 -0.04 174.51 113. L(C 0,C 20,C 41,C 1, 2) 180.00 0.000000 -0.00 180.00 114. A(C 19,C 21,C 61) 173.86 -0.000596 0.08 173.94 115. A(C 18,C 22,C 43) 173.61 -0.000585 0.17 173.78 116. A(C 17,C 23,C 44) 172.89 -0.000373 0.56 173.45 117. A(C 16,C 24,C 45) 174.55 0.000279 -0.17 174.38 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000000 0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 174.96 0.000468 -0.33 174.63 120. L(C 14,C 26,C 47,C 48, 2) 180.00 -0.000000 0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.08 -0.000039 0.09 174.18 122. L(C 13,C 27,C 48,C 49, 2) 180.00 -0.000000 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.38 -0.000287 -0.09 174.29 124. A(C 12,C 28,C 49) 173.99 -0.000189 0.05 174.04 125. A(C 11,C 29,C 50) 172.61 0.000236 0.56 173.18 126. L(C 10,C 30,C 51,C 11, 2) 180.00 0.000000 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.66 -0.000194 -0.41 174.25 128. A(C 9,C 31,C 60) 173.87 -0.000304 0.22 174.09 129. A(C 8,C 32,C 53) 173.70 -0.000192 0.41 174.11 130. A(C 7,C 33,C 54) 174.43 0.000004 0.04 174.47 131. A(C 6,C 34,C 55) 174.28 0.000070 -0.08 174.20 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000000 0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.49 0.000270 -0.15 174.34 134. L(C 4,C 36,C 57,C 58, 2) 180.00 -0.000000 0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.58 0.000225 -0.18 174.40 136. L(C 3,C 37,C 58,C 59, 2) 180.00 -0.000000 0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.02 -0.000125 -0.07 173.95 138. A(C 2,C 38,C 59) 173.95 -0.000223 0.05 174.01 139. A(C 1,C 39,C 40) 174.01 -0.000108 0.15 174.16 140. A(C 2,C 40,C 39) 174.33 0.000043 0.12 174.45 141. A(C 1,C 41,C 20) 173.58 -0.000463 0.43 174.02 142. A(C 0,C 42,C 61) 173.72 -0.000483 0.25 173.96 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000000 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.86 0.000372 -0.38 174.48 145. A(C 18,C 44,C 23) 173.59 -0.000175 0.25 173.84 146. A(C 17,C 45,C 24) 173.71 -0.000179 0.09 173.79 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000000 -0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.50 0.000139 -0.18 174.32 149. L(C 15,C 47,C 26,C 25, 1) 174.67 0.000256 -0.09 174.58 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000000 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000000 -0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.80 0.000131 -0.20 174.60 153. A(C 13,C 49,C 28) 174.67 0.000118 -0.18 174.49 154. A(C 12,C 50,C 29) 174.04 0.000629 0.29 174.34 155. A(C 11,C 51,C 30) 173.31 -0.000784 0.13 173.44 156. A(C 10,C 52,C 60) 173.70 -0.001325 0.07 173.78 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000000 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.74 0.000841 -0.00 174.74 159. A(C 8,C 54,C 33) 174.13 -0.000070 0.07 174.20 160. A(C 7,C 55,C 34) 173.97 -0.000295 0.03 174.00 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000000 -0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 173.92 -0.000121 -0.01 173.92 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000000 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.57 0.000227 -0.17 174.40 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000000 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.56 0.000259 -0.20 174.36 167. A(C 3,C 59,C 38) 174.32 0.000108 -0.10 174.22 168. L(C 31,C 60,C 52,C 9, 2) 180.00 0.000000 -0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.95 0.000220 -0.55 174.41 170. L(C 21,C 61,C 42,C 19, 2) 180.00 0.000000 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 175.08 0.000636 -0.53 174.55 172. D(C 35,C 5,C 4,C 58) -0.00 -0.000000 0.00 0.00 173. D(C 25,C 15,C 14,C 48) -0.00 -0.000000 0.00 0.00 174. D(C 61,C 21,C 19,C 43) 0.00 0.000000 -0.00 -0.00 175. D(C 18,C 22,C 19,C 21) -0.00 -0.000000 0.00 0.00 176. D(C 45,C 24,C 16,C 46) -0.00 -0.000000 0.00 0.00 177. D(C 15,C 25,C 16,C 24) -0.00 -0.000000 0.00 0.00 178. D(C 13,C 27,C 14,C 26) 0.00 -0.000000 -0.00 0.00 179. D(C 60,C 31,C 9,C 53) 0.00 0.000000 -0.00 -0.00 180. D(C 8,C 32,C 9,C 31) -0.00 -0.000000 0.00 0.00 181. D(C 55,C 34,C 6,C 56) -0.00 -0.000000 0.00 0.00 182. D(C 5,C 35,C 6,C 34) -0.00 -0.000000 0.00 0.00 183. D(C 3,C 37,C 4,C 36) 0.00 -0.000000 -0.00 0.00 184. D(C 2,C 40,C 39,C 1) 0.00 0.000000 -0.00 -0.00 185. D(C 39,C 40,C 38,C 59) 0.00 0.000000 -0.00 -0.00 186. D(C 1,C 41,C 0,C 42) 0.00 0.000000 -0.00 -0.00 187. D(C 20,C 41,C 39,C 40) 0.00 0.000000 -0.00 -0.00 188. D(C 0,C 42,C 21,C 19) 0.00 0.000000 -0.00 -0.00 189. D(C 61,C 42,C 0,C 20) 0.00 0.000000 -0.00 -0.00 190. D(C 18,C 44,C 23,C 17) -0.00 -0.000000 0.00 0.00 191. D(C 23,C 44,C 22,C 43) -0.00 -0.000000 0.00 0.00 192. D(C 17,C 45,C 24,C 16) -0.00 -0.000000 0.00 0.00 193. D(C 24,C 45,C 23,C 44) -0.00 -0.000000 0.00 0.00 194. D(C 16,C 46,C 15,C 47) -0.00 -0.000000 0.00 0.00 195. D(C 14,C 48,C 13,C 49) 0.00 0.000000 -0.00 0.00 196. D(C 13,C 49,C 28,C 12) 0.00 0.000000 -0.00 -0.00 197. D(C 28,C 49,C 13,C 27) 0.00 0.000000 -0.00 -0.00 198. D(C 12,C 50,C 29,C 11) 0.00 0.000000 -0.00 -0.00 199. D(C 29,C 50,C 28,C 49) 0.00 0.000000 -0.00 -0.00 200. D(C 30,C 51,C 29,C 50) 0.00 0.000000 -0.00 -0.00 201. D(C 11,C 51,C 10,C 52) 0.00 0.000000 -0.00 -0.00 202. D(C 60,C 52,C 10,C 30) 0.00 0.000000 -0.00 -0.00 203. D(C 10,C 52,C 31,C 9) 0.00 0.000000 -0.00 -0.00 204. D(C 8,C 54,C 33,C 7) -0.00 -0.000000 0.00 0.00 205. D(C 33,C 54,C 32,C 53) -0.00 -0.000000 0.00 0.00 206. D(C 7,C 55,C 34,C 6) -0.00 -0.000000 0.00 0.00 207. D(C 34,C 55,C 33,C 54) -0.00 -0.000000 0.00 0.00 208. D(C 6,C 56,C 5,C 57) -0.00 -0.000000 0.00 0.00 209. D(C 4,C 58,C 3,C 59) 0.00 0.000000 -0.00 0.00 210. D(C 3,C 59,C 38,C 2) 0.00 0.000000 -0.00 -0.00 211. D(C 38,C 59,C 3,C 37) 0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.203 %) Internal coordinates : 0.000 s ( 0.492 %) B/P matrices and projection : 0.008 s (50.347 %) Hessian update/contruction : 0.001 s ( 5.147 %) Making the step : 0.004 s (25.387 %) Converting the step to Cartesian: 0.001 s ( 4.793 %) Storing new data : 0.000 s ( 0.249 %) Checking convergence : 0.000 s ( 0.675 %) Final printing : 0.002 s (12.707 %) Total time : 0.015 s Time for energy+gradient : 93.121 s Time for complete geometry iter : 103.467 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.352557 2.519488 -0.000077 C 11.001007 6.086027 -0.000002 C 8.671217 9.104251 0.000072 C 5.552146 11.298316 0.000119 C 1.908947 12.423768 0.000123 C -1.906265 12.425274 0.000085 C -5.549468 11.300258 0.000021 C -8.665199 9.100892 -0.000055 C -10.989449 6.077776 -0.000114 C -12.349041 2.513429 -0.000134 C -12.420021 -2.558201 -0.000081 C -11.103962 -6.139126 -0.000003 C -8.727670 -9.120321 0.000074 C -5.555529 -11.238619 0.000122 C -1.903387 -12.343799 0.000126 C 1.911998 -12.348776 0.000087 C 5.568064 -11.257099 0.000020 C 8.739168 -9.139555 -0.000058 C 11.085797 -6.136575 -0.000116 C 12.385579 -2.551162 -0.000132 C 12.020239 3.751095 -0.000053 C 12.572044 -1.288759 -0.000126 C 11.643141 -4.989361 -0.000127 C 9.632155 -8.228568 -0.000081 C 6.695573 -10.659734 -0.000005 C 3.163471 -12.102067 0.000067 C -0.633287 -12.472021 0.000117 C -4.376256 -11.725729 0.000128 C -7.743408 -9.932961 0.000095 C -10.424997 -7.220617 0.000025 C -12.107536 -3.796099 -0.000056 C -12.561517 1.255475 -0.000129 C -11.560084 4.936458 -0.000126 C -9.537451 8.171219 -0.000078 C -6.662317 10.674458 -0.000004 C -3.156121 12.174129 0.000066 C 0.638297 12.548761 0.000114 C 4.379155 11.798084 0.000125 C 7.708525 9.942495 0.000092 C 10.326567 7.168582 0.000025 C 9.545620 8.176716 0.000049 C 11.571797 4.944810 -0.000028 C 12.555147 1.260102 -0.000098 C 12.073251 -3.787809 -0.000132 C 10.414897 -7.222256 -0.000100 C 7.758016 -9.955484 -0.000031 C 4.386796 -11.739227 0.000044 C 0.641472 -12.470681 0.000104 C -3.154007 -12.093204 0.000129 C -6.681447 -10.638047 0.000110 C -9.623516 -8.212203 0.000051 C -11.672486 -4.997187 -0.000030 C -12.600694 -1.294884 -0.000102 C -12.010231 3.743216 -0.000133 C -10.316406 7.161357 -0.000098 C -7.703915 9.941018 -0.000029 C -4.376716 11.800502 0.000045 C -0.635514 12.549300 0.000102 C 3.158670 12.171919 0.000126 C 6.665755 10.674067 0.000108 C -12.643396 -0.018915 -0.000119 C 12.624225 -0.014196 -0.000114 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.342950 4.761143 -0.000146 1 C 6.0000 0 12.011 20.788891 11.500924 -0.000004 2 C 6.0000 0 12.011 16.386226 17.204540 0.000136 3 C 6.0000 0 12.011 10.492035 21.350722 0.000225 4 C 6.0000 0 12.011 3.607386 23.477520 0.000232 5 C 6.0000 0 12.011 -3.602319 23.480365 0.000162 6 C 6.0000 0 12.011 -10.486974 21.354392 0.000040 7 C 6.0000 0 12.011 -16.374852 17.198193 -0.000103 8 C 6.0000 0 12.011 -20.767049 11.485331 -0.000216 9 C 6.0000 0 12.011 -23.336306 4.749692 -0.000254 10 C 6.0000 0 12.011 -23.470439 -4.834299 -0.000153 11 C 6.0000 0 12.011 -20.983447 -11.601268 -0.000005 12 C 6.0000 0 12.011 -16.492906 -17.234909 0.000140 13 C 6.0000 0 12.011 -10.498428 -21.237912 0.000230 14 C 6.0000 0 12.011 -3.596880 -23.326399 0.000237 15 C 6.0000 0 12.011 3.613153 -23.335805 0.000164 16 C 6.0000 0 12.011 10.522116 -21.272834 0.000038 17 C 6.0000 0 12.011 16.514633 -17.271257 -0.000109 18 C 6.0000 0 12.011 20.949121 -11.596446 -0.000220 19 C 6.0000 0 12.011 23.405353 -4.820997 -0.000249 20 C 6.0000 0 12.011 22.714959 7.088542 -0.000100 21 C 6.0000 0 12.011 23.757721 -2.435402 -0.000238 22 C 6.0000 0 12.011 22.002348 -9.428526 -0.000240 23 C 6.0000 0 12.011 18.202134 -15.549739 -0.000153 24 C 6.0000 0 12.011 12.652800 -20.143978 -0.000010 25 C 6.0000 0 12.011 5.978094 -22.869592 0.000126 26 C 6.0000 0 12.011 -1.196738 -23.568705 0.000221 27 C 6.0000 0 12.011 -8.269926 -22.158417 0.000242 28 C 6.0000 0 12.011 -14.632920 -18.770576 0.000179 29 C 6.0000 0 12.011 -19.700389 -13.644989 0.000048 30 C 6.0000 0 12.011 -22.879927 -7.173588 -0.000106 31 C 6.0000 0 12.011 -23.737828 2.372504 -0.000245 32 C 6.0000 0 12.011 -21.845393 9.328554 -0.000239 33 C 6.0000 0 12.011 -18.023170 15.441366 -0.000146 34 C 6.0000 0 12.011 -12.589954 20.171803 -0.000007 35 C 6.0000 0 12.011 -5.964205 23.005769 0.000125 36 C 6.0000 0 12.011 1.206206 23.713722 0.000216 37 C 6.0000 0 12.011 8.275403 22.295149 0.000237 38 C 6.0000 0 12.011 14.567001 18.788592 0.000174 39 C 6.0000 0 12.011 19.514383 13.546658 0.000046 40 C 6.0000 0 12.011 18.038607 15.451755 0.000093 41 C 6.0000 0 12.011 21.867526 9.344336 -0.000053 42 C 6.0000 0 12.011 23.725790 2.381248 -0.000185 43 C 6.0000 0 12.011 22.815137 -7.157922 -0.000249 44 C 6.0000 0 12.011 19.681303 -13.648086 -0.000190 45 C 6.0000 0 12.011 14.660525 -18.813137 -0.000059 46 C 6.0000 0 12.011 8.289843 -22.183923 0.000083 47 C 6.0000 0 12.011 1.212206 -23.566171 0.000196 48 C 6.0000 0 12.011 -5.960209 -22.852844 0.000244 49 C 6.0000 0 12.011 -12.626105 -20.102995 0.000209 50 C 6.0000 0 12.011 -18.185810 -15.518815 0.000096 51 C 6.0000 0 12.011 -22.057802 -9.443315 -0.000056 52 C 6.0000 0 12.011 -23.811861 -2.446976 -0.000193 53 C 6.0000 0 12.011 -22.696048 7.073653 -0.000251 54 C 6.0000 0 12.011 -19.495182 13.533003 -0.000184 55 C 6.0000 0 12.011 -14.558289 18.785802 -0.000055 56 C 6.0000 0 12.011 -8.270794 22.299717 0.000084 57 C 6.0000 0 12.011 -1.200948 23.714741 0.000192 58 C 6.0000 0 12.011 5.969021 23.001593 0.000239 59 C 6.0000 0 12.011 12.596452 20.171063 0.000204 60 C 6.0000 0 12.011 -23.892556 -0.035745 -0.000224 61 C 6.0000 0 12.011 23.856328 -0.026827 -0.000216 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.814038000721 0.00000000 0.00000000 C 2 1 0 3.812819913332 163.08952092 0.00000000 C 3 2 1 3.813466609325 162.78873332 0.00000000 C 4 3 2 3.813075359173 162.04299885 0.00000000 C 5 4 3 3.815212253201 162.85570760 0.00000000 C 6 5 4 3.812949910737 162.81676337 0.00000000 C 7 6 5 3.813789238100 161.94270264 0.00000000 C 8 7 6 3.813315082412 162.77194555 0.00000000 C 9 8 7 3.814847262834 163.32493526 0.00000000 C 10 9 8 5.072126105915 159.92287020 0.00000000 C 11 10 9 3.815107043507 159.01881430 0.00000000 C 12 11 10 3.812385485074 161.62122230 0.00000000 C 13 12 11 3.814402575672 162.29241349 0.00000000 C 14 13 12 3.815699502614 163.10213226 0.00000000 C 15 14 13 3.815388570090 163.23833391 0.00000000 C 16 15 14 3.815570377194 163.29997217 0.00000000 C 17 16 15 3.813120364228 162.89177384 0.00000000 C 18 17 16 3.811110581660 161.73876728 0.00000000 C 19 18 17 3.813740994509 161.92130521 0.00000000 C 1 2 3 1.275652990396 5.65410226 179.99965269 C 20 19 18 1.276099036016 168.47565343 0.00000000 C 19 18 17 1.275434102682 167.90633463 0.00000000 C 18 17 16 1.275666428321 168.16180870 0.00000000 C 17 16 15 1.275978508184 168.71022153 0.00000000 C 16 15 14 1.275558644162 168.77322929 0.00000000 C 15 14 13 1.276556278453 168.92832585 0.00000000 C 14 13 12 1.275915238924 168.70926443 0.00000000 C 13 12 11 1.276384212446 168.10235269 0.00000000 C 12 11 10 1.276955698115 168.05855843 0.00000000 C 11 10 9 1.276730076879 165.03085676 0.00000000 C 10 9 8 1.275771893044 168.70815335 0.00000000 C 9 8 7 1.276021135006 169.01007842 0.00000000 C 8 7 6 1.274800199952 168.39273929 0.00000000 C 7 6 5 1.276737142206 167.80983797 0.00000000 C 6 5 4 1.274838871793 168.61569913 0.00000000 C 5 4 3 1.276782712806 168.45115813 0.00000000 C 4 3 2 1.275020202615 167.95319087 0.00000000 C 3 2 1 1.276490793203 168.71186333 0.00000000 C 2 1 21 1.275459289862 168.83112185 179.99999915 C 3 2 1 1.274715535313 5.64625638 179.99932485 C 21 1 2 1.275168832075 174.51058246 0.00000000 C 1 2 3 1.275576649728 168.38420134 0.00000000 C 20 19 18 1.275479008155 5.75232242 180.00026312 C 24 18 25 1.274891485109 173.44864839 0.00000000 C 25 17 26 1.274658194235 174.37626255 0.00000000 C 17 16 15 1.275868835121 5.57726131 180.00040968 C 27 15 28 1.274758959327 174.17500036 0.00000000 C 15 14 13 1.275479126360 5.50574832 179.99998124 C 29 13 30 1.274718149624 174.03783579 0.00000000 C 30 12 31 1.274995564283 173.17282075 0.00000000 C 12 11 10 1.275634989674 6.28745237 179.99908121 C 11 10 9 1.276170925053 8.94077167 179.99980057 C 33 9 34 1.275327065577 174.10473915 0.00000000 C 34 8 35 1.275379593755 174.46991888 0.00000000 C 35 7 36 1.273915174776 174.19953983 0.00000000 C 7 6 5 1.274987005662 5.94033269 180.00037309 C 37 5 38 1.273811268827 174.40619020 0.00000000 C 5 4 3 1.274847691222 5.77302429 179.99999105 C 39 3 41 1.273800352041 174.00517613 0.00000000 C 53 11 31 1.276682663942 173.77782335 0.00000000 C 22 20 44 1.275631005096 173.94215235 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.207487285731 0.00000000 0.00000000 C 2 1 0 7.205185434159 163.08952092 0.00000000 C 3 2 1 7.206407512478 162.78873332 0.00000000 C 4 3 2 7.205668156841 162.04299885 0.00000000 C 5 4 3 7.209706301330 162.85570760 0.00000000 C 6 5 4 7.205431093652 162.81676337 0.00000000 C 7 6 5 7.207017192505 161.94270264 0.00000000 C 8 7 6 7.206121168110 162.77194555 0.00000000 C 9 8 7 7.209016569496 163.32493526 0.00000000 C 10 9 8 9.584929256892 159.92287020 0.00000000 C 11 10 9 7.209507483821 159.01881430 0.00000000 C 12 11 10 7.204364483726 161.62122230 0.00000000 C 13 12 11 7.208176232543 162.29241349 0.00000000 C 14 13 12 7.210627069280 163.10213226 0.00000000 C 15 14 13 7.210039491963 163.23833391 0.00000000 C 16 15 14 7.210383057600 163.29997217 0.00000000 C 17 16 15 7.205753204068 162.89177384 0.00000000 C 18 17 16 7.201955265427 161.73876728 0.00000000 C 19 18 17 7.206926025331 161.92130521 0.00000000 C 1 2 3 2.410634793767 5.65410226 179.99965269 C 20 19 18 2.411477697831 168.47565343 0.00000000 C 19 18 17 2.410221155933 167.90633463 0.00000000 C 18 17 16 2.410660187764 168.16180870 0.00000000 C 17 16 15 2.411249933237 168.71022153 0.00000000 C 16 15 14 2.410456505223 168.77322929 0.00000000 C 15 14 13 2.412341760814 168.92832585 0.00000000 C 14 13 12 2.411130371663 168.70926443 0.00000000 C 13 12 11 2.412016603184 168.10235269 0.00000000 C 12 11 10 2.413096554588 168.05855843 0.00000000 C 11 10 9 2.412670192241 165.03085676 0.00000000 C 10 9 8 2.410859487207 168.70815335 0.00000000 C 9 8 7 2.411330486257 169.01007842 0.00000000 C 8 7 6 2.409023253377 168.39273929 0.00000000 C 7 6 5 2.412683543775 167.80983797 0.00000000 C 6 5 4 2.409096332565 168.61569913 0.00000000 C 5 4 3 2.412769659728 168.45115813 0.00000000 C 4 3 2 2.409438998159 167.95319087 0.00000000 C 3 2 1 2.412218011626 168.71186333 0.00000000 C 2 1 21 2.410268752805 168.83112185 179.99999915 C 3 2 1 2.408863260397 5.64625638 179.99932485 C 21 1 2 2.409719867134 174.51058246 0.00000000 C 1 2 3 2.410490530810 168.38420134 0.00000000 C 20 19 18 2.410306014979 5.75232242 180.00026312 C 24 18 25 2.409195757323 173.44864839 0.00000000 C 25 17 26 2.408754901462 174.37626255 0.00000000 C 17 16 15 2.411042681184 5.57726131 180.00040968 C 27 15 28 2.408945319890 174.17500036 0.00000000 C 15 14 13 2.410306238353 5.50574832 179.99998124 C 29 13 30 2.408868200728 174.03783579 0.00000000 C 30 12 31 2.409392438459 173.17282075 0.00000000 C 12 11 10 2.410600777331 6.28745237 179.99908121 C 11 10 9 2.411613548423 8.94077167 179.99980057 C 33 9 34 2.410018885117 174.10473915 0.00000000 C 34 8 35 2.410118148989 174.46991888 0.00000000 C 35 7 36 2.407350798172 174.19953983 0.00000000 C 7 6 5 2.409376265010 5.94033269 180.00037309 C 37 5 38 2.407154444385 174.40619020 0.00000000 C 5 4 3 2.409112998871 5.77302429 179.99999105 C 39 3 41 2.407133814649 174.00517613 0.00000000 C 53 11 31 2.412580594776 173.77782335 0.00000000 C 22 20 44 2.410593247569 173.94215235 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69510 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3935.707405435782 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.297e-09 Time for diagonalization ... 1.069 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.044e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.226 sec Total time needed ... 1.320 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 ... 1.0000e-11 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 ... 375873 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 4.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 10.1 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.3977087005682733 0.00e+00 4.89e-04 1.43e-03 1.04e-02 0.700 2.8 Warning: op=0 Small HOMO/LUMO gap ( 0.026) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3983898874407714 -6.81e-04 4.10e-04 1.10e-03 7.37e-03 0.700 2.8 ***Turning on AO-DIIS*** 3 -2360.3988796779808581 -4.90e-04 3.04e-04 8.07e-04 5.16e-03 0.700 1.9 4 -2360.3992224361995795 -3.43e-04 7.23e-04 1.89e-03 3.61e-03 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.4000232679895817 -8.01e-04 3.05e-05 9.07e-05 2.53e-05 2.8 *** Restarting incremental Fock matrix formation *** 6 -2360.4000236518636484 -3.84e-07 3.22e-05 7.53e-05 4.93e-05 1.5 7 -2360.4000238768107920 -2.25e-07 4.29e-05 8.83e-05 7.04e-05 1.7 8 -2360.4000243128616603 -4.36e-07 2.07e-05 5.88e-05 2.95e-05 1.5 9 -2360.4000242871093178 2.58e-08 1.08e-05 3.98e-05 2.15e-05 1.7 10 -2360.4000243747427703 -8.76e-08 8.09e-06 1.92e-05 5.71e-06 1.9 11 -2360.4000244143130658 -3.96e-08 3.56e-06 1.25e-05 8.61e-06 1.8 12 -2360.4000244348940214 -2.06e-08 9.85e-06 3.48e-05 1.49e-06 2.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40002435306951 Eh -64229.75004 eV Components: Nuclear Repulsion : 3935.70740543578222 Eh 107096.04316 eV Electronic Energy : -6296.10742978885173 Eh -171325.79320 eV One Electron Energy: -10992.35893320425021 Eh -299117.29340 eV Two Electron Energy: 4696.25150341539847 Eh 127791.50020 eV Virial components: Potential Energy : -4710.98258779227581 Eh -128192.35339 eV Kinetic Energy : 2350.58256343920584 Eh 63962.60335 eV Virial Ratio : 2.00417660756383 DFT components: N(Alpha) : 185.999999629802 electrons N(Beta) : 185.999999629802 electrons N(Total) : 371.999999259604 electrons E(X) : -321.800793577029 Eh E(C) : -12.136148255102 Eh E(XC) : -333.936941832131 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.0581e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4785e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.8473e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.5299e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4903e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0511e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 34 sec Finished LeanSCF after 34.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 66.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023685305 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225673 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420483985565 ------------------------- -------------------- ************************************************************ * 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 : 0.000019076 0.000004062 -0.000000000 2 C : 0.000016485 0.000009230 0.000000000 3 C : 0.000013341 0.000013877 0.000000000 4 C : 0.000008824 0.000018013 0.000000001 5 C : 0.000002806 0.000019022 0.000000001 6 C : -0.000002802 0.000019071 0.000000000 7 C : -0.000008893 0.000018110 0.000000000 8 C : -0.000013388 0.000013859 -0.000000000 9 C : -0.000016256 0.000009065 -0.000000001 10 C : -0.000018675 0.000004088 -0.000000001 11 C : -0.000019787 -0.000003854 -0.000000001 12 C : -0.000017841 -0.000010021 0.000000000 13 C : -0.000013326 -0.000014581 0.000000000 14 C : -0.000008058 -0.000017079 0.000000001 15 C : -0.000002750 -0.000018510 0.000000001 16 C : 0.000002696 -0.000018471 0.000000000 17 C : 0.000008092 -0.000017346 0.000000000 18 C : 0.000013802 -0.000014943 -0.000000000 19 C : 0.000017683 -0.000009698 -0.000000001 20 C : 0.000019083 -0.000003781 -0.000000001 21 C : 0.000018301 0.000005860 -0.000000000 22 C : 0.000019434 -0.000001873 -0.000000001 23 C : 0.000018417 -0.000007717 -0.000000001 24 C : 0.000015650 -0.000013634 -0.000000000 25 C : 0.000009941 -0.000016759 0.000000000 26 C : 0.000004457 -0.000018062 0.000000000 27 C : -0.000000941 -0.000018790 0.000000001 28 C : -0.000006328 -0.000017691 0.000000001 29 C : -0.000011582 -0.000015631 0.000000001 30 C : -0.000016897 -0.000012007 0.000000000 31 C : -0.000019354 -0.000005900 -0.000000000 32 C : -0.000019284 0.000002231 -0.000000001 33 C : -0.000017249 0.000007502 -0.000000001 34 C : -0.000014457 0.000012260 -0.000000000 35 C : -0.000010607 0.000016866 0.000000000 36 C : -0.000004788 0.000018953 0.000000000 37 C : 0.000000926 0.000018998 0.000000001 38 C : 0.000006833 0.000018673 0.000000001 39 C : 0.000012104 0.000015470 0.000000001 40 C : 0.000015615 0.000010867 0.000000000 41 C : 0.000014475 0.000012336 0.000000000 42 C : 0.000017609 0.000007667 -0.000000000 43 C : 0.000019459 0.000002105 -0.000000001 44 C : 0.000018657 -0.000005674 -0.000000001 45 C : 0.000016871 -0.000011748 -0.000000001 46 C : 0.000011971 -0.000016129 -0.000000000 47 C : 0.000006262 -0.000017789 0.000000000 48 C : 0.000000884 -0.000018622 0.000000001 49 C : -0.000004538 -0.000018085 0.000000001 50 C : -0.000009770 -0.000016349 0.000000001 51 C : -0.000015034 -0.000013302 0.000000000 52 C : -0.000018988 -0.000008107 -0.000000000 53 C : -0.000019947 -0.000001805 -0.000000001 54 C : -0.000017823 0.000005749 -0.000000001 55 C : -0.000015509 0.000010739 -0.000000001 56 C : -0.000012172 0.000015488 -0.000000000 57 C : -0.000006879 0.000018770 0.000000000 58 C : -0.000000912 0.000019015 0.000000001 59 C : 0.000004770 0.000018875 0.000000001 60 C : 0.000010534 0.000016804 0.000000001 61 C : -0.000019587 0.000000234 -0.000000001 62 C : 0.000019363 0.000000095 -0.000000001 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 ... 0.0001534064 RMS gradient ... 0.0000112483 MAX gradient ... 0.0000199468 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000074638 0.000642933 -0.000000022 2 C : -0.000124220 -0.000434956 -0.000000053 3 C : 0.000446333 -0.000602822 -0.000000057 4 C : -0.000052373 0.000367946 0.000000014 5 C : 0.000452390 0.000046645 0.000000017 6 C : -0.000458717 0.000041933 -0.000000014 7 C : 0.000177922 0.000468525 0.000000008 8 C : -0.000561390 -0.000649151 -0.000000077 9 C : 0.000042071 -0.000519085 -0.000000031 10 C : 0.000009385 0.000937932 -0.000000017 11 C : -0.000488920 0.001590500 -0.000000058 12 C : -0.000051476 0.001047439 -0.000000075 13 C : -0.000733191 0.000729815 -0.000000069 14 C : -0.000147114 -0.000026859 0.000000004 15 C : -0.000856927 0.000096231 0.000000017 16 C : 0.000661518 -0.000091846 -0.000000017 17 C : 0.000087910 -0.000049749 0.000000003 18 C : 0.000313854 0.000721482 -0.000000077 19 C : 0.000022784 0.000536068 -0.000000032 20 C : 0.000045707 0.000089139 -0.000000004 21 C : -0.000279492 -0.000188949 0.000000051 22 C : 0.000390512 -0.000260108 -0.000000029 23 C : 0.000285881 -0.000475692 -0.000000027 24 C : 0.000860456 0.000295554 -0.000000022 25 C : 0.001364036 0.001079354 -0.000000026 26 C : -0.000373511 0.000070414 0.000000036 27 C : 0.001915472 -0.000417791 0.000000017 28 C : -0.000295600 -0.000162115 0.000000010 29 C : 0.001499267 -0.001485456 0.000000082 30 C : 0.000563019 -0.002300023 0.000000105 31 C : 0.000096037 0.000093986 0.000000050 32 C : -0.000185368 0.001204905 -0.000000039 33 C : -0.000414154 0.000070862 -0.000000029 34 C : -0.000303831 -0.000611901 -0.000000004 35 C : -0.001442120 -0.001190696 -0.000000031 36 C : 0.000245543 -0.000134235 0.000000032 37 C : -0.001901180 0.000013145 -0.000000001 38 C : 0.000101649 0.000152946 0.000000006 39 C : -0.001311428 0.001241497 0.000000067 40 C : -0.000761684 0.001438331 0.000000075 41 C : 0.000355127 -0.000700112 -0.000000005 42 C : 0.000423602 -0.000073999 -0.000000015 43 C : 0.000315505 0.000149570 0.000000009 44 C : -0.000270183 0.000175861 0.000000020 45 C : -0.000825646 -0.001209288 0.000000053 46 C : -0.001369875 -0.001374215 0.000000100 47 C : 0.000088400 -0.000143586 -0.000000025 48 C : -0.001729637 0.000077972 -0.000000006 49 C : 0.000714829 -0.000031875 -0.000000010 50 C : -0.001270839 0.001037986 -0.000000018 51 C : -0.000127062 0.000761412 -0.000000005 52 C : 0.000018463 -0.001801164 0.000000022 53 C : -0.000399390 -0.001468635 0.000000008 54 C : 0.000287570 -0.000418020 0.000000031 55 C : 0.000719735 0.001401918 0.000000052 56 C : 0.001350879 0.001290198 0.000000093 57 C : -0.000178151 0.000125686 -0.000000025 58 C : 0.001905492 0.000014942 0.000000001 59 C : -0.000196362 -0.000147351 -0.000000010 60 C : 0.001501018 -0.001226891 -0.000000024 61 C : 0.000200076 0.000149007 -0.000000016 62 C : -0.000427243 0.000034435 -0.000000011 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000269 -0.0000000064 0.0000207027 Norm of the Cartesian gradient ... 0.0088429220 RMS gradient ... 0.0006483945 MAX gradient ... 0.0023000231 ------- TIMINGS ------- Total SCF gradient time .... 1.332 sec Densities .... 0.043 sec ( 3.2%) One electron gradient .... 0.098 sec ( 7.4%) RI-J Coulomb gradient .... 0.401 sec ( 30.1%) XC gradient .... 0.661 sec ( 49.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420483986 Eh Current gradient norm .... 0.008842922 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 .... 0.996713312 Lowest eigenvalues of augmented Hessian: -0.000082345 0.005018137 0.009999984 0.009999994 0.009999996 Length of the computed step .... 0.081276846 The final length of the internal step .... 0.081276846 Converting the step to Cartesian space: Initial RMS(Int)= 0.0055953288 Transforming coordinates: Iter 0: RMS(Cart)= 0.0052085629 RMS(Int)= 0.0055949271 Iter 5: RMS(Cart)= 0.0000002144 RMS(Int)= 0.0000000371 done Storing new coordinates .... done The predicted energy change is .... -0.000041444 Previously predicted energy change .... -0.000098836 Actually observed energy change .... -0.000131023 Ratio of predicted to observed change .... 1.325660369 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001310225 0.0000050000 NO RMS gradient 0.0004274373 0.0001000000 NO MAX gradient 0.0016164871 0.0003000000 NO RMS step 0.0055953288 0.0020000000 NO MAX step 0.0296097166 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0157 Max(Angles) 0.30 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 3,C 0) 11.1047 -0.000078 0.0023 11.1070 2. B(C 6,C 0) 19.9395 -0.000018 -0.0021 19.9374 3. B(C 6,C 3) 11.1016 0.000041 -0.0027 11.0989 4. B(C 9,C 3) 19.9406 -0.000005 -0.0031 19.9374 5. B(C 9,C 6) 11.1105 -0.000076 -0.0017 11.1088 6. B(C 9,C 0) 24.7016 0.000023 -0.0041 24.6975 7. B(C 20,C 0) 1.2757 -0.000199 -0.0000 1.2756 8. B(C 21,C 19) 1.2761 0.000164 -0.0002 1.2759 9. B(C 22,C 18) 1.2754 0.000032 -0.0004 1.2750 10. B(C 23,C 3) 19.9486 0.000024 -0.0100 19.9386 11. B(C 23,C 6) 24.7357 0.000085 -0.0142 24.7215 12. B(C 23,C 17) 1.2757 -0.000191 0.0003 1.2760 13. B(C 23,C 9) 24.4656 0.000166 -0.0136 24.4520 14. B(C 23,C 0) 11.0870 0.000059 -0.0100 11.0770 15. B(C 24,C 16) 1.2760 0.000326 -0.0008 1.2752 16. B(C 25,C 15) 1.2756 0.000077 0.0000 1.2756 17. B(C 26,C 23) 11.1079 0.000003 -0.0059 11.1020 18. B(C 26,C 0) 19.8337 0.000013 -0.0074 19.8264 19. B(C 26,C 3) 24.5619 0.000012 -0.0055 24.5564 20. B(C 26,C 6) 24.2753 0.000067 -0.0075 24.2678 21. B(C 26,C 14) 1.2766 0.000753 -0.0010 1.2756 22. B(C 26,C 9) 19.0216 0.000197 -0.0065 19.0152 23. B(C 27,C 13) 1.2759 0.000357 -0.0000 1.2759 24. B(C 28,C 12) 1.2764 0.000720 -0.0009 1.2755 25. B(C 29,C 23) 20.0825 0.000122 -0.0157 20.0668 26. B(C 29,C 3) 24.4585 0.000188 -0.0133 24.4452 27. B(C 29,C 11) 1.2770 0.000940 -0.0007 1.2762 28. B(C 29,C 26) 11.1110 0.000045 -0.0050 11.1060 29. B(C 29,C 0) 24.7727 0.000136 -0.0137 24.7590 30. B(C 29,C 9) 9.9224 0.000305 -0.0092 9.9131 31. B(C 29,C 6) 19.1519 0.000206 -0.0130 19.1389 32. B(C 30,C 10) 1.2767 0.001550 -0.0010 1.2757 33. B(C 31,C 9) 1.2758 0.000033 -0.0004 1.2753 34. B(C 32,C 8) 1.2760 0.000039 -0.0004 1.2756 35. B(C 33,C 7) 1.2748 -0.000438 0.0006 1.2754 36. B(C 34,C 6) 1.2767 0.000408 -0.0008 1.2759 37. B(C 35,C 5) 1.2748 0.000005 0.0001 1.2750 38. B(C 36,C 4) 1.2768 0.000446 -0.0007 1.2761 39. B(C 37,C 3) 1.2750 0.000106 0.0003 1.2753 40. B(C 38,C 2) 1.2765 0.000336 -0.0005 1.2759 41. B(C 39,C 1) 1.2755 0.000457 -0.0000 1.2754 42. B(C 40,C 39) 1.2752 -0.001163 -0.0002 1.2751 43. B(C 40,C 2) 1.2747 -0.000396 0.0007 1.2754 44. B(C 41,C 20) 1.2752 -0.000105 0.0004 1.2755 45. B(C 41,C 1) 1.2760 0.000136 -0.0004 1.2756 46. B(C 42,C 0) 1.2756 0.000238 -0.0003 1.2752 47. B(C 43,C 22) 1.2762 0.000360 0.0002 1.2764 48. B(C 43,C 19) 1.2755 0.000274 -0.0003 1.2752 49. B(C 44,C 23) 1.2749 -0.000948 -0.0003 1.2746 50. B(C 44,C 18) 1.2762 0.000522 -0.0002 1.2761 51. B(C 45,C 24) 1.2747 -0.001403 0.0012 1.2759 52. B(C 45,C 17) 1.2761 0.000525 -0.0007 1.2754 53. B(C 46,C 25) 1.2760 0.000421 -0.0005 1.2755 54. B(C 46,C 16) 1.2759 0.000381 0.0001 1.2759 55. B(C 47,C 26) 1.2748 -0.001007 0.0011 1.2759 56. B(C 47,C 15) 1.2764 0.000719 -0.0009 1.2755 57. B(C 48,C 27) 1.2763 0.000586 -0.0006 1.2757 58. B(C 48,C 14) 1.2755 -0.000109 0.0001 1.2755 59. B(C 49,C 28) 1.2747 -0.001381 0.0012 1.2759 60. B(C 49,C 13) 1.2761 0.000242 -0.0008 1.2753 61. B(C 50,C 29) 1.2750 -0.000944 -0.0003 1.2746 62. B(C 50,C 12) 1.2756 -0.000292 0.0003 1.2759 63. B(C 51,C 30) 1.2775 0.001616 -0.0005 1.2769 64. B(C 51,C 11) 1.2756 -0.000025 -0.0007 1.2750 65. B(C 52,C 10) 1.2762 -0.000122 -0.0003 1.2759 66. B(C 53,C 32) 1.2753 -0.000054 0.0004 1.2757 67. B(C 53,C 9) 1.2756 -0.000354 -0.0000 1.2756 68. B(C 54,C 33) 1.2754 -0.001102 -0.0002 1.2752 69. B(C 54,C 8) 1.2756 0.000469 -0.0001 1.2755 70. B(C 55,C 34) 1.2739 -0.001452 0.0012 1.2751 71. B(C 55,C 7) 1.2767 0.000410 -0.0006 1.2760 72. B(C 56,C 35) 1.2765 0.000207 -0.0005 1.2760 73. B(C 56,C 6) 1.2750 0.000076 0.0003 1.2753 74. B(C 57,C 36) 1.2738 -0.001454 0.0013 1.2751 75. B(C 57,C 5) 1.2768 0.000451 -0.0007 1.2761 76. B(C 58,C 37) 1.2765 0.000156 -0.0005 1.2760 77. B(C 58,C 4) 1.2748 0.000006 0.0001 1.2750 78. B(C 59,C 38) 1.2738 -0.001468 0.0012 1.2750 79. B(C 59,C 3) 1.2766 0.000457 -0.0007 1.2759 80. B(C 60,C 52) 1.2767 0.001323 -0.0010 1.2757 81. B(C 60,C 31) 1.2770 0.001192 -0.0010 1.2760 82. B(C 61,C 42) 1.2762 0.000359 -0.0003 1.2759 83. B(C 61,C 21) 1.2756 0.000394 -0.0003 1.2753 84. A(C 20,C 0,C 42) 174.04 -0.000098 0.06 174.10 85. L(C 39,C 1,C 41,C 20, 1) 174.65 0.000394 -0.13 174.52 86. L(C 39,C 1,C 41,C 20, 2) 180.00 0.000000 -0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 -0.000000 0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.36 0.000196 -0.06 174.30 89. A(C 37,C 3,C 59) 173.80 -0.000207 0.05 173.86 90. A(C 36,C 4,C 58) 174.22 -0.000042 0.11 174.34 91. A(C 35,C 5,C 57) 174.21 -0.000007 0.13 174.34 92. A(C 34,C 6,C 56) 173.75 -0.000134 0.11 173.86 93. L(C 33,C 7,C 55,C 54, 2) 180.00 0.000000 -0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.33 0.000024 -0.07 174.25 95. L(C 32,C 8,C 54,C 53, 2) 180.00 0.000000 -0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.72 0.000460 -0.18 174.54 97. A(C 31,C 9,C 53) 174.18 0.000609 0.09 174.27 98. A(C 30,C 10,C 52) 173.97 -0.000942 -0.06 173.91 99. L(C 29,C 11,C 51,C 30, 1) 174.35 0.000525 -0.14 174.21 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000000 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.15 0.000451 -0.08 174.07 102. L(C 28,C 12,C 50,C 29, 2) 180.00 -0.000000 0.00 180.00 103. A(C 27,C 13,C 49) 174.37 -0.000230 -0.01 174.36 104. A(C 26,C 14,C 48) 174.43 0.000011 0.19 174.63 105. A(C 25,C 15,C 47) 174.33 -0.000019 0.11 174.44 106. A(C 24,C 16,C 46) 174.29 -0.000078 -0.04 174.25 107. L(C 23,C 17,C 45,C 44, 1) 174.18 0.000316 0.01 174.19 108. L(C 23,C 17,C 45,C 44, 2) 180.00 0.000000 -0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 174.20 0.000183 -0.15 174.05 110. L(C 22,C 18,C 44,C 43, 2) 180.00 0.000000 -0.00 180.00 111. A(C 21,C 19,C 43) 174.23 -0.000151 -0.13 174.10 112. L(C 0,C 20,C 41,C 1, 1) 174.51 0.000277 -0.05 174.46 113. L(C 0,C 20,C 41,C 1, 2) 180.00 -0.000000 0.00 180.00 114. A(C 19,C 21,C 61) 173.94 -0.000454 0.08 174.03 115. A(C 18,C 22,C 43) 173.78 -0.000341 0.12 173.90 116. A(C 17,C 23,C 44) 173.45 0.000031 0.30 173.74 117. A(C 16,C 24,C 45) 174.38 0.000072 -0.10 174.28 118. L(C 15,C 25,C 46,C 47, 2) 180.00 -0.000000 -0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 174.63 0.000152 -0.18 174.45 120. L(C 14,C 26,C 47,C 48, 2) 180.00 0.000000 -0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.18 -0.000007 0.07 174.25 122. L(C 13,C 27,C 48,C 49, 2) 180.00 0.000000 -0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.29 -0.000347 -0.02 174.27 124. A(C 12,C 28,C 49) 174.04 -0.000165 0.04 174.08 125. A(C 11,C 29,C 50) 173.17 0.000520 0.29 173.47 126. L(C 10,C 30,C 51,C 11, 2) 180.00 -0.000000 0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.26 -0.000489 -0.18 174.08 128. A(C 9,C 31,C 60) 174.09 -0.000141 0.12 174.20 129. A(C 8,C 32,C 53) 174.10 0.000161 0.19 174.29 130. A(C 7,C 33,C 54) 174.47 0.000123 -0.00 174.47 131. A(C 6,C 34,C 55) 174.20 0.000027 -0.03 174.17 132. L(C 5,C 35,C 56,C 57, 2) 180.00 -0.000000 -0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.34 0.000142 -0.09 174.25 134. L(C 4,C 36,C 57,C 58, 2) 180.00 0.000000 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.41 0.000043 -0.10 174.31 136. L(C 3,C 37,C 58,C 59, 2) 180.00 0.000000 -0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 173.95 -0.000257 -0.00 173.95 138. A(C 2,C 38,C 59) 174.01 -0.000154 0.05 174.06 139. A(C 1,C 39,C 40) 174.16 0.000042 0.07 174.23 140. A(C 2,C 40,C 39) 174.45 0.000251 0.03 174.49 141. A(C 1,C 41,C 20) 174.02 -0.000096 0.22 174.24 142. A(C 0,C 42,C 61) 173.96 -0.000324 0.15 174.12 143. L(C 19,C 43,C 22,C 18, 2) 180.00 0.000000 -0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.48 0.000165 -0.21 174.26 145. A(C 18,C 44,C 23) 173.84 0.000065 0.13 173.96 146. A(C 17,C 45,C 24) 173.79 -0.000207 0.07 173.86 147. L(C 16,C 46,C 25,C 24, 2) 180.00 -0.000000 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.32 -0.000114 -0.08 174.24 149. L(C 15,C 47,C 26,C 25, 1) 174.58 0.000165 -0.05 174.53 150. L(C 15,C 47,C 26,C 25, 2) 180.00 -0.000000 0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 -0.000000 0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.60 0.000031 -0.12 174.48 153. A(C 13,C 49,C 28) 174.49 0.000026 -0.11 174.38 154. A(C 12,C 50,C 29) 174.34 0.000910 0.07 174.41 155. A(C 11,C 51,C 30) 173.44 -0.000708 0.13 173.57 156. A(C 10,C 52,C 60) 173.78 -0.001160 0.14 173.92 157. L(C 9,C 53,C 32,C 8, 2) 180.00 0.000000 -0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.73 0.000849 -0.08 174.66 159. A(C 8,C 54,C 33) 174.20 0.000002 0.03 174.24 160. A(C 7,C 55,C 34) 174.00 -0.000258 0.05 174.05 161. L(C 6,C 56,C 35,C 34, 2) 180.00 -0.000000 0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 173.92 -0.000194 0.03 173.95 163. L(C 5,C 57,C 36,C 35, 2) 180.00 -0.000000 0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.40 0.000052 -0.10 174.30 165. L(C 4,C 58,C 37,C 36, 2) 180.00 -0.000000 0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.36 0.000091 -0.11 174.25 167. A(C 3,C 59,C 38) 174.22 0.000047 -0.05 174.17 168. L(C 31,C 60,C 52,C 9, 2) 180.00 -0.000000 0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.41 -0.000263 -0.26 174.15 170. L(C 21,C 61,C 42,C 19, 2) 180.00 -0.000000 0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.55 0.000170 -0.29 174.27 172. D(C 35,C 5,C 4,C 58) 0.00 0.000000 -0.00 -0.00 173. D(C 25,C 15,C 14,C 48) 0.00 0.000000 -0.00 -0.00 174. D(C 61,C 21,C 19,C 43) -0.00 -0.000000 0.00 0.00 175. D(C 18,C 22,C 19,C 21) 0.00 0.000000 -0.00 -0.00 176. D(C 45,C 24,C 16,C 46) 0.00 0.000000 -0.00 -0.00 177. D(C 15,C 25,C 16,C 24) 0.00 0.000000 -0.00 -0.00 178. D(C 13,C 27,C 14,C 26) 0.00 0.000000 -0.00 -0.00 179. D(C 60,C 31,C 9,C 53) -0.00 -0.000000 0.00 0.00 180. D(C 8,C 32,C 9,C 31) 0.00 0.000000 -0.00 -0.00 181. D(C 55,C 34,C 6,C 56) 0.00 0.000000 -0.00 -0.00 182. D(C 5,C 35,C 6,C 34) 0.00 0.000000 -0.00 -0.00 183. D(C 3,C 37,C 4,C 36) 0.00 0.000000 -0.00 -0.00 184. D(C 2,C 40,C 39,C 1) -0.00 -0.000000 0.00 0.00 185. D(C 39,C 40,C 38,C 59) -0.00 -0.000000 0.00 0.00 186. D(C 1,C 41,C 0,C 42) -0.00 -0.000000 0.00 0.00 187. D(C 20,C 41,C 39,C 40) -0.00 -0.000000 0.00 0.00 188. D(C 0,C 42,C 21,C 19) -0.00 -0.000000 0.00 0.00 189. D(C 61,C 42,C 0,C 20) -0.00 -0.000000 0.00 0.00 190. D(C 18,C 44,C 23,C 17) 0.00 0.000000 -0.00 -0.00 191. D(C 23,C 44,C 22,C 43) 0.00 0.000000 -0.00 -0.00 192. D(C 17,C 45,C 24,C 16) 0.00 0.000000 -0.00 -0.00 193. D(C 24,C 45,C 23,C 44) 0.00 0.000000 -0.00 -0.00 194. D(C 16,C 46,C 15,C 47) 0.00 0.000000 -0.00 -0.00 195. D(C 14,C 48,C 13,C 49) 0.00 -0.000000 -0.00 -0.00 196. D(C 13,C 49,C 28,C 12) -0.00 -0.000000 0.00 0.00 197. D(C 28,C 49,C 13,C 27) -0.00 -0.000000 0.00 0.00 198. D(C 12,C 50,C 29,C 11) -0.00 -0.000000 0.00 0.00 199. D(C 29,C 50,C 28,C 49) -0.00 -0.000000 0.00 0.00 200. D(C 30,C 51,C 29,C 50) -0.00 -0.000000 0.00 0.00 201. D(C 11,C 51,C 10,C 52) -0.00 -0.000000 0.00 0.00 202. D(C 60,C 52,C 10,C 30) -0.00 -0.000000 0.00 0.00 203. D(C 10,C 52,C 31,C 9) -0.00 -0.000000 0.00 0.00 204. D(C 8,C 54,C 33,C 7) 0.00 0.000000 -0.00 -0.00 205. D(C 33,C 54,C 32,C 53) 0.00 0.000000 -0.00 -0.00 206. D(C 7,C 55,C 34,C 6) 0.00 0.000000 -0.00 -0.00 207. D(C 34,C 55,C 33,C 54) 0.00 0.000000 -0.00 -0.00 208. D(C 6,C 56,C 5,C 57) 0.00 0.000000 -0.00 -0.00 209. D(C 4,C 58,C 3,C 59) 0.00 -0.000000 -0.00 -0.00 210. D(C 3,C 59,C 38,C 2) -0.00 -0.000000 0.00 0.00 211. D(C 38,C 59,C 3,C 37) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.205 %) Internal coordinates : 0.000 s ( 0.490 %) B/P matrices and projection : 0.008 s (49.725 %) Hessian update/contruction : 0.001 s ( 5.212 %) Making the step : 0.004 s (25.767 %) Converting the step to Cartesian: 0.001 s ( 4.788 %) Storing new data : 0.000 s ( 0.258 %) Checking convergence : 0.000 s ( 0.695 %) Final printing : 0.002 s (12.847 %) Total time : 0.015 s Time for energy+gradient : 88.888 s Time for complete geometry iter : 99.125 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.350517 2.515570 0.000188 C 10.996850 6.081715 -0.000016 C 8.667820 9.101444 -0.000209 C 5.550029 11.297282 -0.000325 C 1.907861 12.424831 -0.000322 C -1.906770 12.424540 -0.000211 C -5.548899 11.296804 -0.000034 C -8.666242 9.100096 0.000164 C -10.990866 6.076823 0.000314 C -12.346986 2.510995 0.000353 C -12.421055 -2.557593 0.000197 C -11.099749 -6.134120 -0.000014 C -8.724004 -9.115868 -0.000213 C -5.554823 -11.237412 -0.000330 C -1.902362 -12.338649 -0.000327 C 1.912322 -12.349103 -0.000215 C 5.568041 -11.259908 -0.000034 C 8.733068 -9.133872 0.000169 C 11.085909 -6.134665 0.000319 C 12.394687 -2.553354 0.000349 C 12.016661 3.746749 0.000122 C 12.579275 -1.290906 0.000329 C 11.645896 -4.989203 0.000344 C 9.624168 -8.220634 0.000229 C 6.693654 -10.660626 0.000033 C 3.164577 -12.106361 -0.000160 C -0.633330 -12.467894 -0.000301 C -4.375541 -11.724409 -0.000342 C -7.741476 -9.929260 -0.000265 C -10.417280 -7.212523 -0.000087 C -12.108417 -3.794387 0.000129 C -12.560325 1.253633 0.000336 C -11.558252 4.934336 0.000341 C -9.538823 8.169887 0.000223 C -6.661609 10.672441 0.000031 C -3.156775 12.173476 -0.000158 C 0.638082 12.551340 -0.000296 C 4.377438 11.798662 -0.000337 C 7.705716 9.939528 -0.000260 C 10.321749 7.163818 -0.000086 C 9.541567 8.172323 -0.000151 C 11.565529 4.939845 0.000054 C 12.556014 1.257003 0.000246 C 12.081476 -3.789456 0.000354 C 10.409608 -7.216789 0.000278 C 7.754484 -9.951774 0.000101 C 4.387393 -11.743687 -0.000099 C 0.642522 -12.469313 -0.000262 C -3.153664 -12.091175 -0.000341 C -6.679964 -10.637125 -0.000304 C -9.617543 -8.205067 -0.000154 C -11.669371 -4.993469 0.000058 C -12.600797 -1.294444 0.000257 C -12.009188 3.741019 0.000354 C -10.317455 7.160043 0.000273 C -7.704450 9.938670 0.000098 C -4.376341 11.798233 -0.000098 C -0.637007 12.551246 -0.000257 C 3.157895 12.173872 -0.000336 C 6.662771 10.673021 -0.000299 C -12.645649 -0.019544 0.000304 C 12.631440 -0.016655 0.000295 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.339095 4.753739 0.000356 1 C 6.0000 0 12.011 20.781035 11.492776 -0.000030 2 C 6.0000 0 12.011 16.379806 17.199236 -0.000395 3 C 6.0000 0 12.011 10.488035 21.348770 -0.000614 4 C 6.0000 0 12.011 3.605334 23.479528 -0.000608 5 C 6.0000 0 12.011 -3.603272 23.478978 -0.000399 6 C 6.0000 0 12.011 -10.485900 21.347867 -0.000065 7 C 6.0000 0 12.011 -16.376824 17.196690 0.000310 8 C 6.0000 0 12.011 -20.769727 11.483531 0.000593 9 C 6.0000 0 12.011 -23.332422 4.745094 0.000667 10 C 6.0000 0 12.011 -23.472392 -4.833151 0.000373 11 C 6.0000 0 12.011 -20.975486 -11.591807 -0.000027 12 C 6.0000 0 12.011 -16.485978 -17.226494 -0.000403 13 C 6.0000 0 12.011 -10.497095 -21.235630 -0.000623 14 C 6.0000 0 12.011 -3.594944 -23.316668 -0.000619 15 C 6.0000 0 12.011 3.613765 -23.336423 -0.000406 16 C 6.0000 0 12.011 10.522072 -21.278142 -0.000064 17 C 6.0000 0 12.011 16.503106 -17.260516 0.000320 18 C 6.0000 0 12.011 20.949332 -11.592837 0.000602 19 C 6.0000 0 12.011 23.422563 -4.825140 0.000660 20 C 6.0000 0 12.011 22.708198 7.080329 0.000230 21 C 6.0000 0 12.011 23.771386 -2.439459 0.000622 22 C 6.0000 0 12.011 22.007554 -9.428227 0.000650 23 C 6.0000 0 12.011 18.187041 -15.534747 0.000432 24 C 6.0000 0 12.011 12.649172 -20.145663 0.000063 25 C 6.0000 0 12.011 5.980185 -22.877706 -0.000303 26 C 6.0000 0 12.011 -1.196821 -23.560906 -0.000569 27 C 6.0000 0 12.011 -8.268574 -22.155922 -0.000647 28 C 6.0000 0 12.011 -14.629270 -18.763582 -0.000501 29 C 6.0000 0 12.011 -19.685807 -13.629693 -0.000165 30 C 6.0000 0 12.011 -22.881593 -7.170352 0.000244 31 C 6.0000 0 12.011 -23.735574 2.369023 0.000636 32 C 6.0000 0 12.011 -21.841932 9.324543 0.000645 33 C 6.0000 0 12.011 -18.025763 15.438849 0.000421 34 C 6.0000 0 12.011 -12.588617 20.167990 0.000059 35 C 6.0000 0 12.011 -5.965441 23.004536 -0.000298 36 C 6.0000 0 12.011 1.205800 23.718595 -0.000558 37 C 6.0000 0 12.011 8.272158 22.296240 -0.000637 38 C 6.0000 0 12.011 14.561693 18.782985 -0.000491 39 C 6.0000 0 12.011 19.505280 13.537654 -0.000163 40 C 6.0000 0 12.011 18.030949 15.443452 -0.000285 41 C 6.0000 0 12.011 21.855682 9.334954 0.000101 42 C 6.0000 0 12.011 23.727428 2.375392 0.000466 43 C 6.0000 0 12.011 22.830681 -7.161035 0.000669 44 C 6.0000 0 12.011 19.671308 -13.637754 0.000526 45 C 6.0000 0 12.011 14.653851 -18.806128 0.000192 46 C 6.0000 0 12.011 8.290971 -22.192352 -0.000187 47 C 6.0000 0 12.011 1.214190 -23.563586 -0.000495 48 C 6.0000 0 12.011 -5.959562 -22.849009 -0.000645 49 C 6.0000 0 12.011 -12.623302 -20.101253 -0.000574 50 C 6.0000 0 12.011 -18.174523 -15.505330 -0.000290 51 C 6.0000 0 12.011 -22.051915 -9.436290 0.000110 52 C 6.0000 0 12.011 -23.812055 -2.446145 0.000485 53 C 6.0000 0 12.011 -22.694077 7.069502 0.000669 54 C 6.0000 0 12.011 -19.497164 13.530521 0.000515 55 C 6.0000 0 12.011 -14.559301 18.781364 0.000185 56 C 6.0000 0 12.011 -8.270086 22.295428 -0.000184 57 C 6.0000 0 12.011 -1.203769 23.718418 -0.000486 58 C 6.0000 0 12.011 5.967557 23.005284 -0.000635 59 C 6.0000 0 12.011 12.590812 20.169086 -0.000564 60 C 6.0000 0 12.011 -23.896813 -0.036932 0.000575 61 C 6.0000 0 12.011 23.869962 -0.031474 0.000557 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.814420046242 0.00000000 0.00000000 C 2 1 0 3.813547149116 163.14421069 0.00000000 C 3 2 1 3.813440792693 162.79874224 0.00000000 C 4 3 2 3.812709511525 162.04479773 0.00000000 C 5 4 3 3.814630508885 162.79406155 0.00000000 C 6 5 4 3.812728310531 162.79994392 0.00000000 C 7 6 5 3.813574771200 162.03309375 0.00000000 C 8 7 6 3.813667171630 162.72836435 0.00000000 C 9 8 7 3.814995052608 163.26527509 0.00000000 C 10 9 8 5.069129763965 160.01491268 0.00000000 C 11 10 9 3.812793417907 158.88662513 0.00000000 C 12 11 10 3.812477716416 161.72962667 0.00000000 C 13 12 11 3.813745367164 162.34605343 0.00000000 C 14 13 12 3.814865041613 162.97883239 0.00000000 C 15 14 13 3.814698814860 163.37865144 0.00000000 C 16 15 14 3.814528137966 163.25194229 0.00000000 C 17 16 15 3.812797485401 162.70069582 0.00000000 C 18 17 16 3.811968396479 162.00410798 0.00000000 C 19 18 17 3.812963248336 161.96089523 0.00000000 C 1 2 3 1.275641013518 5.61424062 180.00090297 C 20 19 18 1.275871283399 168.24391046 0.00000000 C 19 18 17 1.275017250951 167.93906673 0.00000000 C 18 17 16 1.275955584803 168.18741294 0.00000000 C 17 16 15 1.275203430260 168.55997165 0.00000000 C 16 15 14 1.275565553744 168.87258843 0.00000000 C 15 14 13 1.275596656546 169.03689919 0.00000000 C 14 13 12 1.275881224785 168.63918972 0.00000000 C 13 12 11 1.275526141807 168.16639333 0.00000000 C 12 11 10 1.276211896664 167.94840895 0.00000000 C 11 10 9 1.275696451356 164.97669009 0.00000000 C 10 9 8 1.275332694133 168.80745417 0.00000000 C 9 8 7 1.275619292385 168.85305047 0.00000000 C 8 7 6 1.275415898845 168.34042694 0.00000000 C 7 6 5 1.275912602825 167.90677527 0.00000000 C 6 5 4 1.274969513981 168.64760924 0.00000000 C 5 4 3 1.276065644493 168.48806549 0.00000000 C 4 3 2 1.275285000330 167.99394530 0.00000000 C 3 2 1 1.275942646547 168.70093097 0.00000000 C 2 1 21 1.275424606522 168.82703770 179.99999915 C 40 2 21 1.275055464771 174.23349856 0.00000000 C 21 1 22 1.275538452769 174.45939283 0.00000000 C 1 2 3 1.275233276841 168.48714670 0.00000000 C 20 19 18 1.275166772870 5.85599132 179.99930985 C 24 18 25 1.274606195038 173.74368420 0.00000000 C 18 17 16 1.275378694106 5.99861024 179.99937413 C 26 16 27 1.275464404543 174.45063100 0.00000000 C 16 15 14 1.275477904633 5.56498439 179.99890999 C 15 14 13 1.275539006527 5.59113192 179.99997288 C 14 13 12 1.275258599963 5.71865162 180.00138565 C 30 12 31 1.274646110025 173.46780933 0.00000000 C 12 11 10 1.274971684091 6.26060934 180.00250218 C 11 10 9 1.275872977444 8.93586586 180.00063324 C 10 9 8 1.275564893515 5.46592371 179.99924864 C 34 8 35 1.275167764215 174.46463765 0.00000000 C 35 7 36 1.275122359337 174.16638961 0.00000000 C 7 6 5 1.275273908891 5.94886983 179.99895895 C 37 5 38 1.275088663361 174.30615263 0.00000000 C 5 4 3 1.274976731129 5.84968842 179.99995790 C 39 3 41 1.275047642369 174.05937190 0.00000000 C 53 11 31 1.275689440060 173.91622769 0.00000000 C 22 20 44 1.275318078609 174.02566155 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.208209247136 0.00000000 0.00000000 C 2 1 0 7.206559710625 163.14421069 0.00000000 C 3 2 1 7.206358726113 162.79874224 0.00000000 C 4 3 2 7.204976804979 162.04479773 0.00000000 C 5 4 3 7.208606963893 162.79406155 0.00000000 C 6 5 4 7.205012329952 162.79994392 0.00000000 C 7 6 5 7.206611908800 162.03309375 0.00000000 C 8 7 6 7.206786520307 162.72836435 0.00000000 C 9 8 7 7.209295851694 163.26527509 0.00000000 C 10 9 8 9.579266991202 160.01491268 0.00000000 C 11 10 9 7.205135365061 158.88662513 0.00000000 C 12 11 10 7.204538775704 161.72962667 0.00000000 C 13 12 11 7.206934288451 162.34605343 0.00000000 C 14 13 12 7.209050166519 162.97883239 0.00000000 C 15 14 13 7.208736043479 163.37865144 0.00000000 C 16 15 14 7.208413510893 163.25194229 0.00000000 C 17 16 15 7.205143051512 162.70069582 0.00000000 C 18 17 16 7.203576300508 162.00410798 0.00000000 C 19 18 17 7.205456298063 161.96089523 0.00000000 C 1 2 3 2.410612160747 5.61424062 180.00090297 C 20 19 18 2.411047307759 168.24391046 0.00000000 C 19 18 17 2.409433420322 167.93906673 0.00000000 C 18 17 16 2.411206614326 168.18741294 0.00000000 C 17 16 15 2.409785248229 168.55997165 0.00000000 C 16 15 14 2.410469562440 168.87258843 0.00000000 C 15 14 13 2.410528338218 169.03689919 0.00000000 C 14 13 12 2.411066094255 168.63918972 0.00000000 C 13 12 11 2.410395084673 168.16639333 0.00000000 C 12 11 10 2.411690973548 167.94840895 0.00000000 C 11 10 9 2.410716923079 164.97669009 0.00000000 C 10 9 8 2.410029521547 168.80745417 0.00000000 C 9 8 7 2.410571113754 168.85305047 0.00000000 C 8 7 6 2.410186755667 168.34042694 0.00000000 C 7 6 5 2.411125390158 167.90677527 0.00000000 C 6 5 4 2.409343210522 168.64760924 0.00000000 C 5 4 3 2.411414596997 168.48806549 0.00000000 C 4 3 2 2.409939393322 167.99394530 0.00000000 C 3 2 1 2.411182164565 168.70093097 0.00000000 C 2 1 21 2.410203210792 168.82703770 179.99999915 C 40 2 21 2.409505633977 174.23349856 0.00000000 C 21 1 22 2.410418349018 174.45939283 0.00000000 C 1 2 3 2.409841650093 168.48714670 0.00000000 C 20 19 18 2.409715975800 5.85599132 179.99930985 C 24 18 25 2.408656637221 173.74368420 0.00000000 C 18 17 16 2.410116448898 5.99861024 179.99937413 C 26 16 27 2.410278418151 174.45063100 0.00000000 C 16 15 14 2.410303929623 5.56498439 179.99890999 C 15 14 13 2.410419395469 5.59113192 179.99997288 C 14 13 12 2.409889503858 5.71865162 180.00138565 C 30 12 31 2.408732065615 173.46780933 0.00000000 C 12 11 10 2.409347311436 6.26060934 180.00250218 C 11 10 9 2.411050509040 8.93586586 180.00063324 C 10 9 8 2.410468314787 5.46592371 179.99924864 C 34 8 35 2.409717849171 174.46463765 0.00000000 C 35 7 36 2.409632046387 174.16638961 0.00000000 C 7 6 5 2.409918433540 5.94886983 179.99895895 C 37 5 38 2.409568370221 174.30615263 0.00000000 C 5 4 3 2.409356848956 5.84968842 179.99995790 C 39 3 41 2.409490851779 174.05937190 0.00000000 C 53 11 31 2.410703673648 173.91622769 0.00000000 C 22 20 44 2.410001902209 174.02566155 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69510 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.201856531212 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.499e-10 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.044e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.228 sec Total time needed ... 0.433 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 ... 1.0000e-11 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 ... 375883 Total number of batches ... 5891 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 9.9 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.3996534967809566 0.00e+00 2.74e-04 8.90e-04 5.17e-03 0.700 2.5 Warning: op=0 Small HOMO/LUMO gap ( 0.026) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3997760800129981 -1.23e-04 2.28e-04 7.07e-04 3.65e-03 0.700 2.7 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -2360.3998648116694312 -8.87e-05 5.73e-04 1.62e-03 2.55e-03 2.6 *** Restarting incremental Fock matrix formation *** 4 -2360.4000708654675691 -2.06e-04 8.03e-05 3.51e-04 7.11e-05 1.6 5 -2360.4000688339692715 2.03e-06 4.93e-05 2.19e-04 1.36e-04 1.5 6 -2360.4000720287867807 -3.19e-06 3.26e-05 1.36e-04 3.38e-05 1.8 7 -2360.4000715851243513 4.44e-07 2.23e-05 1.02e-04 5.13e-05 1.7 8 -2360.4000722642576875 -6.79e-07 1.48e-05 6.26e-05 1.38e-05 1.7 9 -2360.4000721701850125 9.41e-08 9.59e-06 4.55e-05 2.55e-05 1.8 10 -2360.4000722742684957 -1.04e-07 5.35e-06 1.94e-05 4.40e-06 1.9 11 -2360.4000722187156498 5.56e-08 3.55e-06 1.44e-05 8.54e-06 2.3 12 -2360.4000722684768334 -4.98e-08 5.56e-06 1.57e-05 1.19e-06 2.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40007225082445 Eh -64229.75134 eV Components: Nuclear Repulsion : 3936.20185653121189 Eh 107109.49786 eV Electronic Energy : -6296.60192878203634 Eh -171339.24920 eV One Electron Energy: -10993.34770145759649 Eh -299144.19915 eV Two Electron Energy: 4696.74577267556015 Eh 127804.94995 eV Virial components: Potential Energy : -4711.01940757755074 Eh -128193.35530 eV Kinetic Energy : 2350.61933532672629 Eh 63963.60396 eV Virial Ratio : 2.00416091911485 DFT components: N(Alpha) : 185.999999547526 electrons N(Beta) : 185.999999547526 electrons N(Total) : 371.999999095052 electrons E(X) : -321.808475412111 Eh E(C) : -12.136432999619 Eh E(XC) : -333.944908411730 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.9761e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5698e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.5616e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.5544e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1868e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0681e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 34 sec Finished LeanSCF after 34.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 66.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023688934 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225721 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420535463457 ------------------------- -------------------- ************************************************************ * 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 : 0.000018960 0.000004087 0.000000001 2 C : 0.000016442 0.000009215 -0.000000000 3 C : 0.000013352 0.000013871 -0.000000001 4 C : 0.000008837 0.000017993 -0.000000002 5 C : 0.000002826 0.000019055 -0.000000002 6 C : -0.000002828 0.000019048 -0.000000001 7 C : -0.000008845 0.000018010 -0.000000000 8 C : -0.000013418 0.000013915 0.000000001 9 C : -0.000016328 0.000009107 0.000000002 10 C : -0.000018585 0.000004087 0.000000002 11 C : -0.000019937 -0.000003900 0.000000001 12 C : -0.000017757 -0.000010037 -0.000000000 13 C : -0.000013334 -0.000014546 -0.000000001 14 C : -0.000008102 -0.000017192 -0.000000002 15 C : -0.000002725 -0.000018342 -0.000000002 16 C : 0.000002665 -0.000018505 -0.000000001 17 C : 0.000008208 -0.000017501 -0.000000000 18 C : 0.000013657 -0.000014735 0.000000001 19 C : 0.000017627 -0.000009776 0.000000002 20 C : 0.000019380 -0.000003844 0.000000002 21 C : 0.000018176 0.000005862 0.000000001 22 C : 0.000019637 -0.000001856 0.000000002 23 C : 0.000018453 -0.000007834 0.000000002 24 C : 0.000015335 -0.000013381 0.000000001 25 C : 0.000010057 -0.000016802 -0.000000000 26 C : 0.000004490 -0.000018286 -0.000000001 27 C : -0.000000949 -0.000018639 -0.000000002 28 C : -0.000006333 -0.000017770 -0.000000002 29 C : -0.000011641 -0.000015643 -0.000000002 30 C : -0.000016647 -0.000011875 -0.000000001 31 C : -0.000019498 -0.000006011 0.000000001 32 C : -0.000019247 0.000002263 0.000000002 33 C : -0.000017162 0.000007486 0.000000002 34 C : -0.000014500 0.000012303 0.000000001 35 C : -0.000010582 0.000016829 -0.000000000 36 C : -0.000004812 0.000018947 -0.000000001 37 C : 0.000000930 0.000019107 -0.000000002 38 C : 0.000006861 0.000018691 -0.000000002 39 C : 0.000012102 0.000015440 -0.000000002 40 C : 0.000015556 0.000010815 -0.000000001 41 C : 0.000014451 0.000012298 -0.000000001 42 C : 0.000017420 0.000007615 0.000000000 43 C : 0.000019419 0.000002167 0.000000002 44 C : 0.000018923 -0.000005813 0.000000002 45 C : 0.000016611 -0.000011646 0.000000002 46 C : 0.000011962 -0.000015994 0.000000000 47 C : 0.000006347 -0.000018011 -0.000000001 48 C : 0.000000848 -0.000018583 -0.000000001 49 C : -0.000004526 -0.000018103 -0.000000002 50 C : -0.000009866 -0.000016461 -0.000000002 51 C : -0.000014895 -0.000013185 -0.000000001 52 C : -0.000018943 -0.000008167 0.000000000 53 C : -0.000020025 -0.000001781 0.000000002 54 C : -0.000017771 0.000005762 0.000000002 55 C : -0.000015551 0.000010762 0.000000002 56 C : -0.000012147 0.000015483 0.000000000 57 C : -0.000006864 0.000018695 -0.000000001 58 C : -0.000000934 0.000019105 -0.000000001 59 C : 0.000004810 0.000018952 -0.000000002 60 C : 0.000010560 0.000016796 -0.000000002 61 C : -0.000019738 0.000000291 0.000000002 62 C : 0.000019587 0.000000162 0.000000002 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 ... 0.0001534353 RMS gradient ... 0.0000112504 MAX gradient ... 0.0000200247 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000151883 0.000046271 0.000000081 2 C : -0.000026903 -0.000276243 0.000000139 3 C : -0.000027752 0.000004777 0.000000104 4 C : 0.000169248 0.000151247 -0.000000022 5 C : 0.000433524 -0.000160168 -0.000000030 6 C : -0.000439575 -0.000165969 0.000000054 7 C : -0.000133028 0.000172122 0.000000006 8 C : -0.000082881 -0.000058040 0.000000169 9 C : -0.000027740 -0.000318973 0.000000089 10 C : -0.000051051 0.000176148 0.000000021 11 C : -0.000243992 0.000808422 0.000000107 12 C : 0.000077343 0.000590682 0.000000171 13 C : -0.000291720 0.000170411 0.000000132 14 C : -0.000150176 0.000082174 0.000000000 15 C : -0.000563094 0.000293697 -0.000000020 16 C : 0.000522811 0.000101525 0.000000058 17 C : 0.000152193 0.000073007 0.000000003 18 C : 0.000007484 0.000310598 0.000000174 19 C : 0.000094359 0.000325970 0.000000097 20 C : 0.000065209 0.000138560 0.000000006 21 C : -0.000046982 -0.000446175 -0.000000114 22 C : 0.000142289 -0.000201916 0.000000045 23 C : -0.000094577 -0.000791822 0.000000041 24 C : 0.000720851 0.000501052 0.000000044 25 C : -0.000115260 0.000079059 -0.000000024 26 C : -0.000595315 -0.000088556 -0.000000114 27 C : 0.000214781 -0.000317269 -0.000000088 28 C : -0.000521080 -0.000024000 -0.000000025 29 C : 0.000057452 -0.000327823 -0.000000130 30 C : 0.000190669 -0.001200247 -0.000000207 31 C : -0.000091546 0.000513848 -0.000000109 32 C : -0.000022680 0.000371020 0.000000057 33 C : 0.000054588 0.000622702 0.000000039 34 C : -0.000507245 -0.000883514 0.000000021 35 C : -0.000033635 -0.000192625 -0.000000012 36 C : 0.000420678 0.000004690 -0.000000104 37 C : -0.000297560 0.000060902 -0.000000054 38 C : 0.000077616 0.000131217 -0.000000019 39 C : -0.000193418 0.000346088 -0.000000115 40 C : -0.000522069 0.000974076 -0.000000169 41 C : 0.000609666 -0.001027731 0.000000034 42 C : -0.000037517 0.000454833 -0.000000003 43 C : 0.000063964 0.000204841 -0.000000066 44 C : -0.000010534 0.000522295 -0.000000030 45 C : -0.000607291 -0.000772732 -0.000000130 46 C : -0.000006577 -0.000344124 -0.000000164 47 C : 0.000222557 -0.000057100 0.000000077 48 C : -0.000111656 0.000049406 0.000000063 49 C : 0.000845652 -0.000183337 0.000000024 50 C : 0.000200813 0.000041989 -0.000000008 51 C : -0.000218075 0.000934101 0.000000026 52 C : 0.000226885 -0.001596089 -0.000000060 53 C : -0.000131757 -0.000601276 -0.000000031 54 C : 0.000054732 -0.000657488 -0.000000056 55 C : 0.000454883 0.000888736 -0.000000114 56 C : 0.000194934 0.000354951 -0.000000167 57 C : -0.000126366 0.000113732 0.000000067 58 C : 0.000299436 0.000065134 0.000000046 59 C : -0.000376746 -0.000008035 0.000000028 60 C : 0.000105895 -0.000237965 0.000000008 61 C : 0.000034968 0.000227733 0.000000076 62 C : -0.000161562 0.000031199 0.000000075 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000391 -0.0000000054 0.0000131317 Norm of the Cartesian gradient ... 0.0045116899 RMS gradient ... 0.0003308132 MAX gradient ... 0.0015960886 ------- TIMINGS ------- Total SCF gradient time .... 1.325 sec Densities .... 0.043 sec ( 3.2%) One electron gradient .... 0.086 sec ( 6.5%) RI-J Coulomb gradient .... 0.408 sec ( 30.8%) XC gradient .... 0.668 sec ( 50.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420535463 Eh Current gradient norm .... 0.004511690 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 .... 0.999429979 Lowest eigenvalues of augmented Hessian: -0.000020750 0.004560728 0.009999984 0.009999996 0.009999997 Length of the computed step .... 0.033778948 The final length of the internal step .... 0.033778948 Converting the step to Cartesian space: Initial RMS(Int)= 0.0023254387 Transforming coordinates: Iter 0: RMS(Cart)= 0.0028548769 RMS(Int)= 0.0023253572 Iter 5: RMS(Cart)= 0.0000001594 RMS(Int)= 0.0000000234 done Storing new coordinates .... done The predicted energy change is .... -0.000010387 Previously predicted energy change .... -0.000041444 Actually observed energy change .... -0.000051478 Ratio of predicted to observed change .... 1.242099887 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000514779 0.0000050000 NO RMS gradient 0.0002226088 0.0001000000 NO MAX gradient 0.0012894132 0.0003000000 NO RMS step 0.0023254387 0.0020000000 NO MAX step 0.0143305854 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0076 Max(Angles) 0.10 Max(Dihed) 0.01 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 3,C 0) 11.1070 0.000007 -0.0010 11.1060 2. B(C 6,C 0) 19.9374 0.000039 -0.0025 19.9349 3. B(C 6,C 3) 11.0989 0.000055 -0.0020 11.0970 4. B(C 9,C 3) 19.9375 0.000039 -0.0024 19.9350 5. B(C 9,C 6) 11.1088 0.000009 -0.0021 11.1066 6. B(C 9,C 0) 24.6975 0.000002 -0.0013 24.6962 7. B(C 20,C 0) 1.2756 -0.000136 0.0001 1.2757 8. B(C 21,C 19) 1.2759 -0.000024 -0.0001 1.2758 9. B(C 22,C 18) 1.2750 -0.000141 -0.0000 1.2750 10. B(C 23,C 3) 19.9386 0.000019 -0.0047 19.9339 11. B(C 23,C 6) 24.7215 0.000061 -0.0067 24.7148 12. B(C 23,C 17) 1.2760 -0.000011 -0.0001 1.2759 13. B(C 23,C 9) 24.4520 0.000040 -0.0046 24.4474 14. B(C 23,C 0) 11.0770 -0.000027 -0.0020 11.0749 15. B(C 24,C 16) 1.2752 -0.000071 -0.0002 1.2750 16. B(C 25,C 15) 1.2756 -0.000308 0.0003 1.2759 17. B(C 26,C 23) 11.1020 0.000014 -0.0019 11.1002 18. B(C 26,C 0) 19.8264 -0.000029 -0.0004 19.8260 19. B(C 26,C 3) 24.5564 0.000021 -0.0020 24.5544 20. B(C 26,C 6) 24.2678 0.000040 -0.0029 24.2649 21. B(C 26,C 14) 1.2756 0.000274 -0.0004 1.2752 22. B(C 26,C 9) 19.0152 0.000021 -0.0004 19.0148 23. B(C 27,C 13) 1.2759 0.000047 -0.0001 1.2758 24. B(C 28,C 12) 1.2755 0.000276 -0.0004 1.2751 25. B(C 29,C 23) 20.0668 0.000087 -0.0076 20.0592 26. B(C 29,C 3) 24.4452 0.000088 -0.0066 24.4386 27. B(C 29,C 11) 1.2762 0.000229 -0.0004 1.2758 28. B(C 29,C 26) 11.1061 0.000053 -0.0029 11.1031 29. B(C 29,C 0) 24.7590 0.000048 -0.0055 24.7536 30. B(C 29,C 9) 9.9132 0.000021 -0.0013 9.9119 31. B(C 29,C 6) 19.1389 0.000062 -0.0056 19.1333 32. B(C 30,C 10) 1.2757 0.000771 -0.0007 1.2750 33. B(C 31,C 9) 1.2753 -0.000062 -0.0002 1.2751 34. B(C 32,C 8) 1.2756 -0.000196 0.0000 1.2756 35. B(C 33,C 7) 1.2754 0.000105 -0.0002 1.2752 36. B(C 34,C 6) 1.2759 -0.000040 -0.0002 1.2757 37. B(C 35,C 5) 1.2750 -0.000346 0.0004 1.2753 38. B(C 36,C 4) 1.2761 0.000110 -0.0003 1.2758 39. B(C 37,C 3) 1.2753 -0.000019 0.0000 1.2753 40. B(C 38,C 2) 1.2759 0.000125 -0.0002 1.2757 41. B(C 39,C 1) 1.2754 0.000074 -0.0001 1.2753 42. B(C 40,C 39) 1.2751 -0.001024 0.0003 1.2754 43. B(C 40,C 2) 1.2754 0.000156 -0.0002 1.2752 44. B(C 41,C 20) 1.2755 0.000278 -0.0001 1.2755 45. B(C 41,C 1) 1.2756 -0.000154 0.0000 1.2756 46. B(C 42,C 0) 1.2752 -0.000066 -0.0000 1.2752 47. B(C 43,C 22) 1.2764 0.000628 -0.0003 1.2761 48. B(C 43,C 19) 1.2752 0.000132 -0.0001 1.2750 49. B(C 44,C 23) 1.2746 -0.000788 0.0002 1.2748 50. B(C 44,C 18) 1.2761 0.000195 -0.0002 1.2759 51. B(C 45,C 24) 1.2759 -0.000016 0.0003 1.2762 52. B(C 45,C 17) 1.2754 0.000200 -0.0003 1.2751 53. B(C 46,C 25) 1.2755 0.000288 -0.0002 1.2752 54. B(C 46,C 16) 1.2759 0.000094 -0.0001 1.2758 55. B(C 47,C 26) 1.2759 0.000113 0.0002 1.2761 56. B(C 47,C 15) 1.2755 0.000226 -0.0004 1.2751 57. B(C 48,C 27) 1.2757 0.000533 -0.0003 1.2754 58. B(C 48,C 14) 1.2755 -0.000324 0.0003 1.2758 59. B(C 49,C 28) 1.2759 0.000031 0.0002 1.2761 60. B(C 49,C 13) 1.2753 -0.000118 -0.0002 1.2750 61. B(C 50,C 29) 1.2746 -0.000884 0.0002 1.2748 62. B(C 50,C 12) 1.2759 -0.000038 -0.0001 1.2758 63. B(C 51,C 30) 1.2769 0.001289 -0.0008 1.2761 64. B(C 51,C 11) 1.2750 -0.000258 -0.0000 1.2749 65. B(C 52,C 10) 1.2759 -0.000077 -0.0002 1.2757 66. B(C 53,C 32) 1.2757 0.000403 -0.0001 1.2755 67. B(C 53,C 9) 1.2756 -0.000203 0.0001 1.2756 68. B(C 54,C 33) 1.2752 -0.000898 0.0002 1.2754 69. B(C 54,C 8) 1.2755 0.000093 -0.0001 1.2753 70. B(C 55,C 34) 1.2751 -0.000174 0.0004 1.2755 71. B(C 55,C 7) 1.2760 0.000198 -0.0003 1.2757 72. B(C 56,C 35) 1.2760 0.000056 -0.0002 1.2758 73. B(C 56,C 6) 1.2753 -0.000028 0.0000 1.2753 74. B(C 57,C 36) 1.2751 -0.000193 0.0004 1.2755 75. B(C 57,C 5) 1.2761 0.000112 -0.0003 1.2758 76. B(C 58,C 37) 1.2760 0.000013 -0.0001 1.2758 77. B(C 58,C 4) 1.2750 -0.000343 0.0004 1.2753 78. B(C 59,C 38) 1.2750 -0.000243 0.0004 1.2755 79. B(C 59,C 3) 1.2759 -0.000026 -0.0002 1.2757 80. B(C 60,C 52) 1.2757 0.000516 -0.0006 1.2751 81. B(C 60,C 31) 1.2760 0.000297 -0.0005 1.2756 82. B(C 61,C 42) 1.2759 0.000135 -0.0001 1.2757 83. B(C 61,C 21) 1.2753 0.000166 -0.0002 1.2751 84. A(C 20,C 0,C 42) 174.10 -0.000145 0.03 174.13 85. L(C 39,C 1,C 41,C 20, 1) 174.52 0.000181 -0.07 174.45 86. L(C 39,C 1,C 41,C 20, 2) 180.00 -0.000000 0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000000 -0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.30 0.000074 -0.02 174.28 89. A(C 37,C 3,C 59) 173.86 -0.000155 0.06 173.91 90. A(C 36,C 4,C 58) 174.34 0.000142 -0.00 174.33 91. A(C 35,C 5,C 57) 174.34 0.000171 -0.00 174.34 92. A(C 34,C 6,C 56) 173.86 -0.000098 0.07 173.92 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000000 0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.25 -0.000037 -0.01 174.24 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000000 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.54 0.000170 -0.08 174.46 97. A(C 31,C 9,C 53) 174.27 0.000214 -0.00 174.27 98. A(C 30,C 10,C 52) 173.91 -0.000384 0.03 173.94 99. L(C 29,C 11,C 51,C 30, 1) 174.21 0.000271 -0.06 174.15 100. L(C 29,C 11,C 51,C 30, 2) 180.00 -0.000000 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.07 0.000160 -0.04 174.03 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000000 -0.00 180.00 103. A(C 27,C 13,C 49) 174.36 -0.000083 -0.01 174.35 104. A(C 26,C 14,C 48) 174.63 0.000214 0.02 174.65 105. A(C 25,C 15,C 47) 174.44 0.000075 0.02 174.45 106. A(C 24,C 16,C 46) 174.25 -0.000073 -0.01 174.24 107. L(C 23,C 17,C 45,C 44, 1) 174.19 0.000192 -0.02 174.16 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000000 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 174.05 0.000077 -0.04 174.01 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000000 0.00 180.00 111. A(C 21,C 19,C 43) 174.10 -0.000057 -0.02 174.08 112. L(C 0,C 20,C 41,C 1, 1) 174.46 0.000154 -0.04 174.42 113. L(C 0,C 20,C 41,C 1, 2) 180.00 0.000000 -0.00 180.00 114. A(C 19,C 21,C 61) 174.03 -0.000193 0.05 174.07 115. A(C 18,C 22,C 43) 173.90 -0.000122 0.05 173.95 116. A(C 17,C 23,C 44) 173.74 0.000042 0.08 173.82 117. A(C 16,C 24,C 45) 174.28 0.000002 -0.03 174.25 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000000 0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 174.45 0.000025 -0.05 174.40 120. L(C 14,C 26,C 47,C 48, 2) 180.00 -0.000000 0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.25 -0.000104 0.05 174.30 122. L(C 13,C 27,C 48,C 49, 2) 180.00 -0.000000 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.27 -0.000225 0.01 174.28 124. A(C 12,C 28,C 49) 174.08 -0.000155 0.02 174.10 125. A(C 11,C 29,C 50) 173.47 0.000081 0.10 173.56 126. L(C 10,C 30,C 51,C 11, 2) 180.00 0.000000 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.08 -0.000185 -0.03 174.05 128. A(C 9,C 31,C 60) 174.20 -0.000043 0.03 174.24 129. A(C 8,C 32,C 53) 174.29 0.000094 0.03 174.32 130. A(C 7,C 33,C 54) 174.46 0.000131 -0.03 174.44 131. A(C 6,C 34,C 55) 174.17 0.000012 0.00 174.17 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000000 0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.25 0.000098 -0.03 174.22 134. L(C 4,C 36,C 57,C 58, 2) 180.00 -0.000000 0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.31 0.000027 -0.04 174.27 136. L(C 3,C 37,C 58,C 59, 2) 180.00 -0.000000 0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 173.95 -0.000230 0.03 173.98 138. A(C 2,C 38,C 59) 174.06 -0.000153 0.04 174.10 139. A(C 1,C 39,C 40) 174.23 -0.000007 0.02 174.25 140. A(C 2,C 40,C 39) 174.48 0.000228 -0.03 174.46 141. A(C 1,C 41,C 20) 174.24 -0.000003 0.05 174.29 142. A(C 0,C 42,C 61) 174.12 -0.000152 0.06 174.17 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000000 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.26 0.000154 -0.07 174.19 145. A(C 18,C 44,C 23) 173.96 0.000087 0.03 173.99 146. A(C 17,C 45,C 24) 173.86 -0.000219 0.04 173.91 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000000 -0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.24 -0.000155 -0.01 174.23 149. L(C 15,C 47,C 26,C 25, 1) 174.53 0.000071 -0.01 174.51 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000000 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000000 -0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.48 0.000038 -0.04 174.44 153. A(C 13,C 49,C 28) 174.38 0.000044 -0.05 174.34 154. A(C 12,C 50,C 29) 174.41 0.000619 -0.05 174.36 155. A(C 11,C 51,C 30) 173.57 -0.000399 0.09 173.66 156. A(C 10,C 52,C 60) 173.92 -0.000471 0.09 174.01 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000000 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.66 0.000474 -0.08 174.58 159. A(C 8,C 54,C 33) 174.23 -0.000058 0.01 174.24 160. A(C 7,C 55,C 34) 174.05 -0.000203 0.04 174.09 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000000 -0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 173.95 -0.000180 0.04 173.99 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000000 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.31 0.000034 -0.04 174.27 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000000 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.25 0.000057 -0.04 174.21 167. A(C 3,C 59,C 38) 174.17 0.000005 -0.00 174.17 168. L(C 31,C 60,C 52,C 9, 2) 180.00 0.000000 -0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.15 -0.000169 -0.05 174.10 170. L(C 21,C 61,C 42,C 19, 2) 180.00 0.000000 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.27 0.000040 -0.08 174.19 172. D(C 35,C 5,C 4,C 58) -0.00 -0.000000 0.00 0.00 173. D(C 25,C 15,C 14,C 48) -0.00 -0.000001 0.00 0.00 174. D(C 61,C 21,C 19,C 43) 0.00 0.000000 -0.00 -0.00 175. D(C 18,C 22,C 19,C 21) -0.00 0.000000 -0.00 -0.00 176. D(C 45,C 24,C 16,C 46) -0.00 -0.000001 0.00 0.00 177. D(C 15,C 25,C 16,C 24) -0.00 -0.000000 0.00 0.00 178. D(C 13,C 27,C 14,C 26) -0.00 -0.000000 0.00 0.00 179. D(C 60,C 31,C 9,C 53) 0.00 0.000000 -0.00 -0.00 180. D(C 8,C 32,C 9,C 31) -0.00 -0.000000 0.00 0.00 181. D(C 55,C 34,C 6,C 56) -0.00 -0.000001 0.00 0.00 182. D(C 5,C 35,C 6,C 34) -0.00 -0.000000 0.00 0.00 183. D(C 3,C 37,C 4,C 36) -0.00 -0.000000 0.00 0.00 184. D(C 2,C 40,C 39,C 1) 0.00 0.000000 -0.00 -0.00 185. D(C 39,C 40,C 38,C 59) 0.00 0.000001 -0.00 -0.00 186. D(C 1,C 41,C 0,C 42) 0.00 0.000001 -0.00 -0.00 187. D(C 20,C 41,C 39,C 40) 0.00 0.000001 -0.01 -0.00 188. D(C 0,C 42,C 21,C 19) 0.00 0.000001 -0.00 -0.00 189. D(C 61,C 42,C 0,C 20) 0.00 0.000000 -0.00 -0.00 190. D(C 18,C 44,C 23,C 17) -0.00 -0.000000 0.00 0.00 191. D(C 23,C 44,C 22,C 43) -0.00 -0.000001 0.00 0.00 192. D(C 17,C 45,C 24,C 16) -0.00 -0.000001 0.00 0.00 193. D(C 24,C 45,C 23,C 44) -0.00 -0.000001 0.01 0.00 194. D(C 16,C 46,C 15,C 47) -0.00 -0.000000 0.00 0.00 195. D(C 14,C 48,C 13,C 49) -0.00 -0.000000 0.00 0.00 196. D(C 13,C 49,C 28,C 12) 0.00 0.000000 -0.00 -0.00 197. D(C 28,C 49,C 13,C 27) 0.00 0.000000 -0.00 -0.00 198. D(C 12,C 50,C 29,C 11) 0.00 0.000000 -0.00 -0.00 199. D(C 29,C 50,C 28,C 49) 0.00 0.000001 -0.00 -0.00 200. D(C 30,C 51,C 29,C 50) 0.00 0.000001 -0.01 -0.00 201. D(C 11,C 51,C 10,C 52) 0.00 0.000001 -0.00 -0.00 202. D(C 60,C 52,C 10,C 30) 0.00 0.000000 -0.00 -0.00 203. D(C 10,C 52,C 31,C 9) 0.00 0.000000 -0.00 -0.00 204. D(C 8,C 54,C 33,C 7) -0.00 -0.000000 0.00 0.00 205. D(C 33,C 54,C 32,C 53) -0.00 -0.000001 0.00 0.00 206. D(C 7,C 55,C 34,C 6) -0.00 -0.000001 0.00 0.00 207. D(C 34,C 55,C 33,C 54) -0.00 -0.000001 0.01 0.00 208. D(C 6,C 56,C 5,C 57) -0.00 -0.000000 0.00 0.00 209. D(C 4,C 58,C 3,C 59) -0.00 -0.000000 0.00 0.00 210. D(C 3,C 59,C 38,C 2) 0.00 0.000000 -0.00 -0.00 211. D(C 38,C 59,C 3,C 37) 0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.210 %) Internal coordinates : 0.000 s ( 0.508 %) B/P matrices and projection : 0.007 s (49.668 %) Hessian update/contruction : 0.001 s ( 5.328 %) Making the step : 0.004 s (26.073 %) Converting the step to Cartesian: 0.001 s ( 4.062 %) Storing new data : 0.000 s ( 0.264 %) Checking convergence : 0.000 s ( 0.697 %) Final printing : 0.002 s (13.189 %) Total time : 0.015 s Time for energy+gradient : 91.282 s Time for complete geometry iter : 102.977 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.349542 2.515109 -0.000320 C 10.997612 6.081946 0.000061 C 8.667653 9.100918 0.000409 C 5.548681 11.295257 0.000605 C 1.907276 12.426021 0.000580 C -1.906999 12.425343 0.000359 C -5.548274 11.294021 0.000028 C -8.667128 9.099560 -0.000329 C -10.993697 6.077993 -0.000585 C -12.346682 2.511168 -0.000634 C -12.414568 -2.556309 -0.000330 C -11.095307 -6.132083 0.000056 C -8.723150 -9.116382 0.000409 C -5.555178 -11.238947 0.000606 C -1.902692 -12.339261 0.000587 C 1.911469 -12.350235 0.000371 C 5.566912 -11.260597 0.000037 C 8.730150 -9.132238 -0.000331 C 11.083947 -6.133542 -0.000595 C 12.394595 -2.553405 -0.000636 C 12.016475 3.746563 -0.000195 C 12.578709 -1.290948 -0.000594 C 11.644366 -4.988297 -0.000637 C 9.620417 -8.218316 -0.000437 C 6.691945 -10.660670 -0.000086 C 3.164176 -12.108084 0.000269 C -0.634055 -12.468046 0.000535 C -4.375943 -11.725758 0.000624 C -7.741259 -9.929910 0.000498 C -10.413440 -7.210355 0.000187 C -12.102412 -3.792501 -0.000204 C -12.557953 1.253646 -0.000597 C -11.560241 4.935089 -0.000627 C -9.540434 8.170341 -0.000431 C -6.661053 10.670271 -0.000091 C -3.157161 12.173202 0.000257 C 0.637855 12.553210 0.000526 C 4.376422 11.797463 0.000622 C 7.704921 9.937949 0.000498 C 10.322186 7.163745 0.000189 C 9.541738 8.172437 0.000306 C 11.565338 4.939599 -0.000068 C 12.554921 1.256546 -0.000431 C 12.081381 -3.789364 -0.000650 C 10.406566 -7.214752 -0.000525 C 7.752166 -9.950381 -0.000209 C 4.386612 -11.744972 0.000156 C 0.642008 -12.470100 0.000460 C -3.154430 -12.092537 0.000617 C -6.680126 -10.638771 0.000564 C -9.615583 -8.204667 0.000304 C -11.663372 -4.990710 -0.000075 C -12.594644 -1.293361 -0.000441 C -12.010855 3.741804 -0.000644 C -10.319692 7.160670 -0.000516 C -7.704552 9.936784 -0.000211 C -4.376043 11.796296 0.000145 C -0.637622 12.552981 0.000449 C 3.157505 12.174207 0.000613 C 6.661423 10.671414 0.000563 C -12.641909 -0.019156 -0.000533 C 12.631492 -0.016898 -0.000526 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.337252 4.752866 -0.000605 1 C 6.0000 0 12.011 20.782474 11.493212 0.000115 2 C 6.0000 0 12.011 16.379490 17.198242 0.000773 3 C 6.0000 0 12.011 10.485487 21.344943 0.001144 4 C 6.0000 0 12.011 3.604230 23.481777 0.001097 5 C 6.0000 0 12.011 -3.603706 23.480495 0.000679 6 C 6.0000 0 12.011 -10.484718 21.342607 0.000053 7 C 6.0000 0 12.011 -16.378499 17.195676 -0.000621 8 C 6.0000 0 12.011 -20.775076 11.485742 -0.001105 9 C 6.0000 0 12.011 -23.331848 4.745419 -0.001199 10 C 6.0000 0 12.011 -23.460134 -4.830724 -0.000624 11 C 6.0000 0 12.011 -20.967092 -11.587957 0.000106 12 C 6.0000 0 12.011 -16.484365 -17.227466 0.000772 13 C 6.0000 0 12.011 -10.497766 -21.238532 0.001145 14 C 6.0000 0 12.011 -3.595567 -23.317825 0.001109 15 C 6.0000 0 12.011 3.612154 -23.338562 0.000701 16 C 6.0000 0 12.011 10.519938 -21.279445 0.000070 17 C 6.0000 0 12.011 16.497592 -17.257429 -0.000625 18 C 6.0000 0 12.011 20.945625 -11.590715 -0.001124 19 C 6.0000 0 12.011 23.422391 -4.825236 -0.001203 20 C 6.0000 0 12.011 22.707846 7.079979 -0.000369 21 C 6.0000 0 12.011 23.770315 -2.439538 -0.001123 22 C 6.0000 0 12.011 22.004663 -9.426515 -0.001203 23 C 6.0000 0 12.011 18.179954 -15.530367 -0.000825 24 C 6.0000 0 12.011 12.645943 -20.145746 -0.000162 25 C 6.0000 0 12.011 5.979425 -22.880964 0.000509 26 C 6.0000 0 12.011 -1.198190 -23.561192 0.001010 27 C 6.0000 0 12.011 -8.269334 -22.158471 0.001179 28 C 6.0000 0 12.011 -14.628860 -18.764810 0.000941 29 C 6.0000 0 12.011 -19.678550 -13.625596 0.000353 30 C 6.0000 0 12.011 -22.870244 -7.166787 -0.000386 31 C 6.0000 0 12.011 -23.731093 2.369048 -0.001128 32 C 6.0000 0 12.011 -21.845690 9.325967 -0.001185 33 C 6.0000 0 12.011 -18.028808 15.439707 -0.000814 34 C 6.0000 0 12.011 -12.587567 20.163890 -0.000173 35 C 6.0000 0 12.011 -5.966170 23.004018 0.000486 36 C 6.0000 0 12.011 1.205371 23.722129 0.000993 37 C 6.0000 0 12.011 8.270238 22.293974 0.001175 38 C 6.0000 0 12.011 14.560191 18.780001 0.000940 39 C 6.0000 0 12.011 19.506104 13.537515 0.000358 40 C 6.0000 0 12.011 18.031272 15.443667 0.000577 41 C 6.0000 0 12.011 21.855322 9.334488 -0.000128 42 C 6.0000 0 12.011 23.725362 2.374528 -0.000815 43 C 6.0000 0 12.011 22.830502 -7.160860 -0.001229 44 C 6.0000 0 12.011 19.665560 -13.633906 -0.000992 45 C 6.0000 0 12.011 14.649470 -18.803495 -0.000395 46 C 6.0000 0 12.011 8.289495 -22.194780 0.000294 47 C 6.0000 0 12.011 1.213219 -23.565074 0.000868 48 C 6.0000 0 12.011 -5.961009 -22.851582 0.001166 49 C 6.0000 0 12.011 -12.623609 -20.104363 0.001065 50 C 6.0000 0 12.011 -18.170819 -15.504573 0.000575 51 C 6.0000 0 12.011 -22.040580 -9.431075 -0.000141 52 C 6.0000 0 12.011 -23.800428 -2.444097 -0.000834 53 C 6.0000 0 12.011 -22.697226 7.070985 -0.001216 54 C 6.0000 0 12.011 -19.501393 13.531706 -0.000976 55 C 6.0000 0 12.011 -14.559494 18.777800 -0.000399 56 C 6.0000 0 12.011 -8.269522 22.291768 0.000273 57 C 6.0000 0 12.011 -1.204931 23.721695 0.000848 58 C 6.0000 0 12.011 5.966820 23.005917 0.001158 59 C 6.0000 0 12.011 12.588265 20.166050 0.001064 60 C 6.0000 0 12.011 -23.889745 -0.036200 -0.001007 61 C 6.0000 0 12.011 23.870061 -0.031932 -0.000994 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.814452219356 0.00000000 0.00000000 C 2 1 0 3.813515091155 163.09812965 0.00000000 C 3 2 1 3.813543537638 162.78811458 0.00000000 C 4 3 2 3.812932302275 162.12296534 0.00000000 C 5 4 3 3.814275080590 162.73870241 0.00000000 C 6 5 4 3.812974248069 162.75049152 0.00000000 C 7 6 5 3.813517051672 162.12904190 0.00000000 C 8 7 6 3.813501189616 162.72646923 0.00000000 C 9 8 7 3.814814565954 163.17716346 0.00000000 C 10 9 8 5.067931340553 159.99453526 0.00000000 C 11 10 9 3.811378728547 158.98123257 0.00000000 C 12 11 10 3.812239751054 161.77080222 0.00000000 C 13 12 11 3.813309219423 162.30283095 0.00000000 C 14 13 12 3.814623002233 162.94258656 0.00000000 C 15 14 13 3.814177188688 163.39987818 0.00000000 C 16 15 14 3.814389523404 163.23654800 0.00000000 C 17 16 15 3.812609244697 162.66428942 0.00000000 C 18 17 16 3.812157161805 162.06411381 0.00000000 C 19 18 17 3.812503083515 161.97731212 0.00000000 C 1 2 3 1.275701664752 5.62361176 179.99835030 C 20 19 18 1.275812017179 168.19026326 0.00000000 C 19 18 17 1.275012210983 167.94472162 0.00000000 C 18 17 16 1.275864414848 168.18314618 0.00000000 C 17 16 15 1.274995454458 168.52969587 0.00000000 C 16 15 14 1.275895722245 168.89469232 0.00000000 C 15 14 13 1.275157301059 169.03149266 0.00000000 C 14 13 12 1.275766699012 168.60939408 0.00000000 C 13 12 11 1.275122076382 168.12326661 0.00000000 C 12 11 10 1.275779297390 167.94321918 0.00000000 C 11 10 9 1.274994678423 165.06070223 0.00000000 C 10 9 8 1.275145213370 168.76399426 0.00000000 C 9 8 7 1.275617983921 168.77209011 0.00000000 C 8 7 6 1.275190815665 168.35395186 0.00000000 C 7 6 5 1.275673318498 167.98760715 0.00000000 C 6 5 4 1.275335715202 168.60736373 0.00000000 C 5 4 3 1.275777007377 168.47050744 0.00000000 C 4 3 2 1.275304504286 168.06255949 0.00000000 C 3 2 1 1.275724572032 168.66475992 0.00000000 C 2 1 21 1.275338507469 168.77930851 179.99999879 C 3 2 1 1.275187028463 5.61156475 179.99674670 C 21 1 22 1.275483122377 174.42078203 0.00000000 C 1 2 3 1.275209639380 168.51003756 0.00000000 C 20 19 18 1.275028249913 5.88671301 180.00126624 C 24 18 25 1.274821490337 173.82479925 0.00000000 C 18 17 16 1.275072587981 5.98018447 180.00112545 C 26 16 27 1.275225892413 174.39691930 0.00000000 C 16 15 14 1.275108087559 5.55883687 180.00206443 C 28 14 29 1.275390351326 174.28143706 0.00000000 C 14 13 12 1.275036743940 5.74178749 179.99764505 C 30 12 31 1.274845980962 173.56372778 0.00000000 C 12 11 10 1.274923708188 6.20843544 179.99544487 C 11 10 9 1.275721671618 8.88224341 179.99865324 C 33 9 34 1.275531892375 174.31983335 0.00000000 C 9 8 7 1.275332324397 5.69211633 180.00203774 C 35 7 36 1.275497606465 174.16825866 0.00000000 C 7 6 5 1.275306050270 5.93434260 180.00200340 C 37 5 38 1.275476859835 174.26808198 0.00000000 C 5 4 3 1.275336458275 5.86326977 180.00020380 C 39 3 41 1.275484307732 174.09825296 0.00000000 C 53 11 31 1.275081015030 174.00959733 0.00000000 C 22 20 44 1.275142985955 174.07500630 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.208270045511 0.00000000 0.00000000 C 2 1 0 7.206499129859 163.09812965 0.00000000 C 3 2 1 7.206552885921 162.78811458 0.00000000 C 4 3 2 7.205397818481 162.12296534 0.00000000 C 5 4 3 7.207935301756 162.73870241 0.00000000 C 6 5 4 7.205477084545 162.75049152 0.00000000 C 7 6 5 7.206502834698 162.12904190 0.00000000 C 8 7 6 7.206472859757 162.72646923 0.00000000 C 9 8 7 7.208954781347 163.17716346 0.00000000 C 10 9 8 9.577002299162 159.99453526 0.00000000 C 11 10 9 7.202461989607 158.98123257 0.00000000 C 12 11 10 7.204089086341 161.77080222 0.00000000 C 13 12 11 7.206110088667 162.30283095 0.00000000 C 14 13 12 7.208592778376 162.94258656 0.00000000 C 15 14 13 7.207750312870 163.39987818 0.00000000 C 16 15 14 7.208151567332 163.23654800 0.00000000 C 17 16 15 7.204787328134 162.66428942 0.00000000 C 18 17 16 7.203933015278 162.06411381 0.00000000 C 19 18 17 7.204586712574 161.97731212 0.00000000 C 1 2 3 2.410726774969 5.62361176 179.99835030 C 20 19 18 2.410935310834 168.19026326 0.00000000 C 19 18 17 2.409423896163 167.94472162 0.00000000 C 18 17 16 2.411034328078 168.18314618 0.00000000 C 17 16 15 2.409392230920 168.52969587 0.00000000 C 16 15 14 2.411093490485 168.89469232 0.00000000 C 15 14 13 2.409698076672 169.03149266 0.00000000 C 14 13 12 2.410849671909 168.60939408 0.00000000 C 13 12 11 2.409631511680 168.12326661 0.00000000 C 12 11 10 2.410873479394 167.94321918 0.00000000 C 11 10 9 2.409390764426 165.06070223 0.00000000 C 10 9 8 2.409675234250 168.76399426 0.00000000 C 9 8 7 2.410568641116 168.77209011 0.00000000 C 8 7 6 2.409761410099 168.35395186 0.00000000 C 7 6 5 2.410673208311 167.98760715 0.00000000 C 6 5 4 2.410035230540 168.60736373 0.00000000 C 5 4 3 2.410869151896 168.47050744 0.00000000 C 4 3 2 2.409976250457 168.06255949 0.00000000 C 3 2 1 2.410770063454 168.66475992 0.00000000 C 2 1 21 2.410040507161 168.77930851 179.99999879 C 3 2 1 2.409754253323 5.61156475 179.99674670 C 21 1 22 2.410313789732 174.42078203 0.00000000 C 1 2 3 2.409796981765 168.51003756 0.00000000 C 20 19 18 2.409454205348 5.88671301 180.00126624 C 24 18 25 2.409063486373 173.82479925 0.00000000 C 18 17 16 2.409537992155 5.98018447 180.00112545 C 26 16 27 2.409827695546 174.39691930 0.00000000 C 16 15 14 2.409605076634 5.55883687 180.00206443 C 28 14 29 2.410138477851 174.28143706 0.00000000 C 14 13 12 2.409470256733 5.74178749 179.99764505 C 30 12 31 2.409109766948 173.56372778 0.00000000 C 12 11 10 2.409256650120 6.20843544 179.99544487 C 11 10 9 2.410764582466 8.88224341 179.99865324 C 33 9 34 2.410405951671 174.31983335 0.00000000 C 9 8 7 2.410028822848 5.69211633 180.00203774 C 35 7 36 2.410341160690 174.16825866 0.00000000 C 7 6 5 2.409979171943 5.93434260 180.00200340 C 37 5 38 2.410301955241 174.26808198 0.00000000 C 5 4 3 2.410036634745 5.86326977 180.00020380 C 39 3 41 2.410316029727 174.09825296 0.00000000 C 53 11 31 2.409553916969 174.00959733 0.00000000 C 22 20 44 2.409671025046 174.07500630 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69510 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.476453234418 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.692e-10 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.226 sec Total time needed ... 0.431 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 ... 1.0000e-11 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 ... 375881 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 12.8 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.4000035918579670 0.00e+00 3.44e-04 1.44e-03 1.51e-04 2.7 *** Restarting incremental Fock matrix formation *** 2 -2360.4000819559823867 -7.84e-05 9.37e-05 3.72e-04 1.50e-04 1.6 3 -2360.4000823078513349 -3.52e-07 5.90e-05 2.30e-04 8.26e-05 1.9 4 -2360.4000834417511214 -1.13e-06 4.22e-05 1.84e-04 6.37e-05 1.6 5 -2360.4000835287115478 -8.70e-08 2.41e-05 1.26e-04 5.30e-05 1.7 6 -2360.4000840012340632 -4.73e-07 1.83e-05 8.03e-05 2.19e-05 1.7 7 -2360.4000839924892716 8.74e-09 1.01e-05 4.25e-05 1.69e-05 1.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40008406811285 Eh -64229.75166 eV Components: Nuclear Repulsion : 3936.47645323441793 Eh 107116.97001 eV Electronic Energy : -6296.87653730253078 Eh -171346.72168 eV One Electron Energy: -10993.89601427737944 Eh -299159.11950 eV Two Electron Energy: 4697.01947697484866 Eh 127812.39783 eV Virial components: Potential Energy : -4711.03951264874195 Eh -128193.90239 eV Kinetic Energy : 2350.63942858062910 Eh 63964.15073 eV Virial Ratio : 2.00415234057968 DFT components: N(Alpha) : 185.999999498098 electrons N(Beta) : 185.999999498098 electrons N(Total) : 371.999998996196 electrons E(X) : -321.812717579823 Eh E(C) : -12.136590848877 Eh E(XC) : -333.949308428699 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.7448e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.2463e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0108e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 2.0717e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6854e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.2773e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 24 sec Finished LeanSCF after 24.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 68.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023690980 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225750 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420549297703 ------------------------- -------------------- ************************************************************ * 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 : 0.000018925 0.000004080 -0.000000002 2 C : 0.000016495 0.000009233 0.000000001 3 C : 0.000013352 0.000013890 0.000000003 4 C : 0.000008799 0.000017919 0.000000004 5 C : 0.000002846 0.000019104 0.000000003 6 C : -0.000002851 0.000019090 0.000000002 7 C : -0.000008796 0.000017918 0.000000000 8 C : -0.000013405 0.000013933 -0.000000002 9 C : -0.000016422 0.000009159 -0.000000004 10 C : -0.000018630 0.000004081 -0.000000004 11 C : -0.000019851 -0.000003897 -0.000000002 12 C : -0.000017741 -0.000010012 0.000000001 13 C : -0.000013385 -0.000014581 0.000000003 14 C : -0.000008114 -0.000017235 0.000000004 15 C : -0.000002715 -0.000018322 0.000000003 16 C : 0.000002659 -0.000018521 0.000000002 17 C : 0.000008233 -0.000017533 0.000000001 18 C : 0.000013630 -0.000014690 -0.000000002 19 C : 0.000017614 -0.000009788 -0.000000004 20 C : 0.000019431 -0.000003857 -0.000000004 21 C : 0.000018176 0.000005865 -0.000000001 22 C : 0.000019652 -0.000001847 -0.000000004 23 C : 0.000018450 -0.000007855 -0.000000004 24 C : 0.000015257 -0.000013321 -0.000000003 25 C : 0.000010084 -0.000016807 -0.000000000 26 C : 0.000004507 -0.000018346 0.000000002 27 C : -0.000000941 -0.000018598 0.000000003 28 C : -0.000006336 -0.000017796 0.000000004 29 C : -0.000011682 -0.000015672 0.000000003 30 C : -0.000016613 -0.000011846 0.000000001 31 C : -0.000019438 -0.000006006 -0.000000001 32 C : -0.000019244 0.000002245 -0.000000004 33 C : -0.000017232 0.000007519 -0.000000004 34 C : -0.000014520 0.000012352 -0.000000002 35 C : -0.000010530 0.000016768 -0.000000000 36 C : -0.000004836 0.000018947 0.000000001 37 C : 0.000000935 0.000019192 0.000000003 38 C : 0.000006859 0.000018639 0.000000004 39 C : 0.000012069 0.000015410 0.000000003 40 C : 0.000015583 0.000010840 0.000000001 41 C : 0.000014472 0.000012336 0.000000002 42 C : 0.000017421 0.000007609 -0.000000000 43 C : 0.000019384 0.000002167 -0.000000003 44 C : 0.000018981 -0.000005848 -0.000000004 45 C : 0.000016548 -0.000011621 -0.000000003 46 C : 0.000011957 -0.000015948 -0.000000001 47 C : 0.000006373 -0.000018059 0.000000001 48 C : 0.000000840 -0.000018577 0.000000002 49 C : -0.000004526 -0.000018125 0.000000004 50 C : -0.000009903 -0.000016514 0.000000004 51 C : -0.000014925 -0.000013206 0.000000002 52 C : -0.000018867 -0.000008129 -0.000000000 53 C : -0.000019929 -0.000001778 -0.000000003 54 C : -0.000017863 0.000005794 -0.000000004 55 C : -0.000015594 0.000010810 -0.000000003 56 C : -0.000012099 0.000015447 -0.000000001 57 C : -0.000006855 0.000018627 0.000000001 58 C : -0.000000943 0.000019187 0.000000002 59 C : 0.000004836 0.000018965 0.000000004 60 C : 0.000010520 0.000016747 0.000000004 61 C : -0.000019718 0.000000287 -0.000000004 62 C : 0.000019617 0.000000175 -0.000000003 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 ... 0.0001534485 RMS gradient ... 0.0000112514 MAX gradient ... 0.0000199288 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000147273 -0.000035753 0.000000057 2 C : -0.000020082 -0.000179395 -0.000000269 3 C : 0.000081123 -0.000094673 -0.000000431 4 C : 0.000147986 0.000114747 -0.000000358 5 C : -0.000029774 -0.000104246 -0.000000303 6 C : 0.000031323 -0.000107110 -0.000000269 7 C : -0.000162413 0.000104548 -0.000000075 8 C : -0.000104978 -0.000090568 -0.000000100 9 C : 0.000005807 -0.000180776 0.000000230 10 C : -0.000079015 -0.000098035 0.000000420 11 C : -0.000025343 0.000077134 0.000000125 12 C : 0.000236855 0.000215722 -0.000000290 13 C : -0.000093725 -0.000014974 -0.000000456 14 C : 0.000009179 0.000048404 -0.000000385 15 C : -0.000018833 0.000232233 -0.000000331 16 C : -0.000020222 0.000049723 -0.000000275 17 C : 0.000010992 0.000043097 -0.000000066 18 C : -0.000092709 0.000164688 -0.000000089 19 C : 0.000019857 0.000107771 0.000000236 20 C : 0.000020817 -0.000001676 0.000000425 21 C : -0.000032669 -0.000317180 0.000000293 22 C : 0.000069102 -0.000023858 0.000000354 23 C : -0.000053509 -0.000447876 0.000000366 24 C : 0.000354703 0.000165558 0.000000238 25 C : -0.000485324 -0.000181751 0.000000086 26 C : -0.000183182 -0.000025380 0.000000001 27 C : -0.000222788 -0.000241596 -0.000000164 28 C : -0.000536176 0.000043713 -0.000000346 29 C : -0.000444891 0.000141747 -0.000000173 30 C : -0.000210913 -0.000455965 0.000000109 31 C : -0.000019337 0.000424397 0.000000287 32 C : 0.000005104 -0.000136796 0.000000361 33 C : 0.000081014 0.000483459 0.000000346 34 C : -0.000054984 -0.000349369 0.000000265 35 C : 0.000426507 0.000156337 0.000000073 36 C : 0.000073260 -0.000030694 0.000000011 37 C : 0.000182444 0.000049833 -0.000000185 38 C : 0.000177428 0.000067822 -0.000000351 39 C : 0.000357968 -0.000116588 -0.000000185 40 C : -0.000234731 0.000523078 0.000000100 41 C : 0.000093269 -0.000409872 -0.000000178 42 C : -0.000081669 0.000393018 0.000000027 43 C : 0.000021432 -0.000012988 0.000000406 44 C : -0.000019385 0.000382251 0.000000475 45 C : -0.000266105 -0.000288101 0.000000511 46 C : 0.000472177 0.000068693 0.000000285 47 C : 0.000343390 0.000026250 -0.000000249 48 C : 0.000235567 0.000052511 -0.000000380 49 C : 0.000376698 -0.000102633 -0.000000409 50 C : 0.000512629 -0.000184157 -0.000000329 51 C : 0.000078152 0.000542660 -0.000000204 52 C : -0.000034192 -0.000615474 0.000000053 53 C : -0.000046155 -0.000029594 0.000000359 54 C : 0.000066613 -0.000451882 0.000000484 55 C : 0.000186446 0.000450115 0.000000449 56 C : -0.000361850 -0.000121385 0.000000283 57 C : -0.000198523 0.000061636 -0.000000222 58 C : -0.000179653 0.000054170 -0.000000361 59 C : -0.000053235 -0.000038346 -0.000000420 60 C : -0.000398610 0.000141955 -0.000000345 61 C : 0.000031714 0.000103842 0.000000272 62 C : -0.000091854 -0.000002419 0.000000211 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000006361 -0.0000003068 0.0000105802 Norm of the Cartesian gradient ... 0.0025430183 RMS gradient ... 0.0001864631 MAX gradient ... 0.0006154741 ------- TIMINGS ------- Total SCF gradient time .... 1.323 sec Densities .... 0.042 sec ( 3.2%) One electron gradient .... 0.088 sec ( 6.6%) RI-J Coulomb gradient .... 0.404 sec ( 30.5%) XC gradient .... 0.665 sec ( 50.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420549298 Eh Current gradient norm .... 0.002543018 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 .... 0.999149132 Lowest eigenvalues of augmented Hessian: -0.000016455 0.003809163 0.009999984 0.009999994 0.009999996 Length of the computed step .... 0.041278456 The final length of the internal step .... 0.041278456 Converting the step to Cartesian space: Initial RMS(Int)= 0.0028417261 Transforming coordinates: Iter 0: RMS(Cart)= 0.0273589766 RMS(Int)= 0.0028323887 Iter 5: RMS(Cart)= 0.0000045527 RMS(Int)= 0.0000007593 Iter 10: RMS(Cart)= 0.0000001389 RMS(Int)= 0.0000000240 done Storing new coordinates .... done The predicted energy change is .... -0.000008242 Previously predicted energy change .... -0.000010387 Actually observed energy change .... -0.000013834 Ratio of predicted to observed change .... 1.331897080 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000138342 0.0000050000 NO RMS gradient 0.0001288540 0.0001000000 NO MAX gradient 0.0005740474 0.0003000000 NO RMS step 0.0028417261 0.0020000000 NO MAX step 0.0179220430 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0095 Max(Angles) 0.13 Max(Dihed) 0.21 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 3,C 0) 11.1060 0.000023 -0.0023 11.1037 2. B(C 6,C 0) 19.9349 0.000068 -0.0041 19.9309 3. B(C 6,C 3) 11.0970 0.000087 -0.0037 11.0933 4. B(C 9,C 3) 19.9350 0.000065 -0.0038 19.9312 5. B(C 9,C 6) 11.1066 0.000043 -0.0034 11.1032 6. B(C 9,C 0) 24.6962 -0.000020 -0.0002 24.6960 7. B(C 20,C 0) 1.2757 -0.000062 0.0001 1.2758 8. B(C 21,C 19) 1.2758 -0.000042 -0.0000 1.2758 9. B(C 22,C 18) 1.2750 -0.000112 0.0001 1.2751 10. B(C 23,C 3) 19.9339 0.000021 -0.0057 19.9282 11. B(C 23,C 6) 24.7148 0.000065 -0.0082 24.7066 12. B(C 23,C 17) 1.2759 -0.000110 0.0000 1.2759 13. B(C 23,C 9) 24.4474 -0.000027 -0.0034 24.4440 14. B(C 23,C 0) 11.0750 -0.000044 -0.0004 11.0745 15. B(C 24,C 16) 1.2750 -0.000159 -0.0001 1.2749 16. B(C 25,C 15) 1.2759 0.000020 0.0000 1.2759 17. B(C 26,C 23) 11.1002 0.000018 -0.0015 11.0987 18. B(C 26,C 0) 19.8260 -0.000039 0.0023 19.8282 19. B(C 26,C 3) 24.5544 0.000023 -0.0014 24.5530 20. B(C 26,C 6) 24.2649 0.000025 -0.0022 24.2627 21. B(C 26,C 14) 1.2752 0.000014 -0.0004 1.2748 22. B(C 26,C 9) 19.0148 -0.000079 0.0031 19.0179 23. B(C 27,C 13) 1.2758 -0.000171 -0.0000 1.2758 24. B(C 28,C 12) 1.2751 -0.000090 -0.0003 1.2749 25. B(C 29,C 23) 20.0592 0.000081 -0.0095 20.0497 26. B(C 29,C 3) 24.4386 0.000038 -0.0077 24.4309 27. B(C 29,C 11) 1.2758 -0.000003 -0.0003 1.2755 28. B(C 29,C 26) 11.1031 0.000068 -0.0041 11.0991 29. B(C 29,C 0) 24.7535 0.000010 -0.0054 24.7482 30. B(C 29,C 9) 9.9119 -0.000143 0.0026 9.9144 31. B(C 29,C 6) 19.1333 -0.000025 -0.0052 19.1280 32. B(C 30,C 10) 1.2750 0.000067 -0.0005 1.2745 33. B(C 31,C 9) 1.2751 0.000040 -0.0001 1.2750 34. B(C 32,C 8) 1.2756 -0.000172 0.0001 1.2757 35. B(C 33,C 7) 1.2752 -0.000190 0.0001 1.2753 36. B(C 34,C 6) 1.2757 -0.000141 -0.0001 1.2756 37. B(C 35,C 5) 1.2753 -0.000039 0.0000 1.2753 38. B(C 36,C 4) 1.2758 -0.000058 -0.0002 1.2755 39. B(C 37,C 3) 1.2753 -0.000155 0.0000 1.2753 40. B(C 38,C 2) 1.2757 -0.000083 -0.0001 1.2756 41. B(C 39,C 1) 1.2753 -0.000012 -0.0001 1.2752 42. B(C 40,C 39) 1.2754 -0.000574 0.0005 1.2758 43. B(C 40,C 2) 1.2752 -0.000200 0.0001 1.2753 44. B(C 41,C 20) 1.2755 0.000233 -0.0002 1.2753 45. B(C 41,C 1) 1.2756 -0.000159 0.0001 1.2757 46. B(C 42,C 0) 1.2752 -0.000013 -0.0000 1.2752 47. B(C 43,C 22) 1.2761 0.000325 -0.0004 1.2757 48. B(C 43,C 19) 1.2750 -0.000034 -0.0000 1.2750 49. B(C 44,C 23) 1.2748 -0.000397 0.0004 1.2752 50. B(C 44,C 18) 1.2759 -0.000006 -0.0002 1.2757 51. B(C 45,C 24) 1.2762 0.000348 0.0000 1.2762 52. B(C 45,C 17) 1.2751 -0.000070 -0.0002 1.2749 53. B(C 46,C 25) 1.2752 0.000201 -0.0002 1.2750 54. B(C 46,C 16) 1.2758 -0.000133 -0.0000 1.2758 55. B(C 47,C 26) 1.2761 0.000239 0.0001 1.2761 56. B(C 47,C 15) 1.2751 0.000007 -0.0003 1.2748 57. B(C 48,C 27) 1.2754 0.000350 -0.0004 1.2750 58. B(C 48,C 14) 1.2758 -0.000035 0.0001 1.2759 59. B(C 49,C 28) 1.2761 0.000353 -0.0000 1.2761 60. B(C 49,C 13) 1.2750 -0.000179 -0.0001 1.2750 61. B(C 50,C 29) 1.2748 -0.000499 0.0004 1.2752 62. B(C 50,C 12) 1.2758 -0.000139 0.0000 1.2758 63. B(C 51,C 30) 1.2761 0.000476 -0.0008 1.2753 64. B(C 51,C 11) 1.2749 -0.000074 0.0001 1.2750 65. B(C 52,C 10) 1.2757 -0.000017 0.0000 1.2758 66. B(C 53,C 32) 1.2755 0.000307 -0.0003 1.2752 67. B(C 53,C 9) 1.2756 -0.000106 0.0001 1.2758 68. B(C 54,C 33) 1.2754 -0.000493 0.0004 1.2758 69. B(C 54,C 8) 1.2753 -0.000017 -0.0002 1.2752 70. B(C 55,C 34) 1.2755 0.000302 0.0001 1.2756 71. B(C 55,C 7) 1.2757 -0.000058 -0.0002 1.2756 72. B(C 56,C 35) 1.2758 0.000018 -0.0001 1.2757 73. B(C 56,C 6) 1.2753 -0.000150 0.0000 1.2753 74. B(C 57,C 36) 1.2755 0.000119 0.0002 1.2757 75. B(C 57,C 5) 1.2758 -0.000054 -0.0002 1.2755 76. B(C 58,C 37) 1.2758 -0.000008 -0.0001 1.2757 77. B(C 58,C 4) 1.2753 -0.000043 0.0000 1.2753 78. B(C 59,C 38) 1.2755 0.000270 0.0002 1.2757 79. B(C 59,C 3) 1.2757 -0.000143 -0.0001 1.2756 80. B(C 60,C 52) 1.2751 0.000009 -0.0004 1.2747 81. B(C 60,C 31) 1.2756 -0.000095 -0.0002 1.2753 82. B(C 61,C 42) 1.2757 -0.000024 -0.0001 1.2757 83. B(C 61,C 21) 1.2751 -0.000025 -0.0001 1.2750 84. A(C 20,C 0,C 42) 174.13 -0.000186 0.05 174.18 85. L(C 39,C 1,C 41,C 20, 1) 174.45 0.000119 -0.08 174.37 86. L(C 39,C 1,C 41,C 20, 2) 180.00 0.000000 -0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000002 -0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.28 0.000047 -0.02 174.25 89. A(C 37,C 3,C 59) 173.91 -0.000106 0.09 174.00 90. A(C 36,C 4,C 58) 174.33 0.000142 -0.05 174.29 91. A(C 35,C 5,C 57) 174.34 0.000154 -0.04 174.29 92. A(C 34,C 6,C 56) 173.92 -0.000082 0.10 174.02 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000001 0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.24 -0.000004 -0.01 174.23 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000002 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.46 0.000105 -0.10 174.37 97. A(C 31,C 9,C 53) 174.27 -0.000108 -0.01 174.26 98. A(C 30,C 10,C 52) 173.94 -0.000046 0.07 174.01 99. L(C 29,C 11,C 51,C 30, 1) 174.15 0.000151 -0.05 174.10 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000000 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.03 0.000024 -0.05 173.98 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000002 -0.00 180.00 103. A(C 27,C 13,C 49) 174.35 0.000023 -0.02 174.33 104. A(C 26,C 14,C 48) 174.65 0.000195 -0.02 174.62 105. A(C 25,C 15,C 47) 174.45 0.000079 -0.00 174.45 106. A(C 24,C 16,C 46) 174.24 -0.000020 -0.01 174.24 107. L(C 23,C 17,C 45,C 44, 1) 174.16 0.000100 -0.04 174.13 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000001 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 174.01 0.000042 -0.03 173.98 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000002 0.00 180.00 111. A(C 21,C 19,C 43) 174.08 0.000017 -0.01 174.07 112. L(C 0,C 20,C 41,C 1, 1) 174.42 0.000073 -0.05 174.37 113. L(C 0,C 20,C 41,C 1, 2) 180.00 0.000001 -0.00 180.00 114. A(C 19,C 21,C 61) 174.08 -0.000074 0.05 174.13 115. A(C 18,C 22,C 43) 173.95 -0.000034 0.05 174.00 116. A(C 17,C 23,C 44) 173.82 -0.000021 0.06 173.89 117. A(C 16,C 24,C 45) 174.25 0.000014 -0.03 174.22 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000005 -0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 174.40 0.000025 -0.04 174.35 120. L(C 14,C 26,C 47,C 48, 2) 180.00 -0.000000 -0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.30 -0.000198 0.07 174.37 122. L(C 13,C 27,C 48,C 49, 2) 180.00 -0.000001 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.28 -0.000123 0.02 174.30 124. A(C 12,C 28,C 49) 174.10 -0.000108 0.02 174.12 125. A(C 11,C 29,C 50) 173.56 -0.000229 0.10 173.66 126. L(C 10,C 30,C 51,C 11, 2) 180.00 0.000001 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.05 0.000034 0.01 174.06 128. A(C 9,C 31,C 60) 174.24 -0.000058 0.03 174.26 129. A(C 8,C 32,C 53) 174.32 0.000025 -0.01 174.31 130. A(C 7,C 33,C 54) 174.44 0.000172 -0.06 174.38 131. A(C 6,C 34,C 55) 174.17 0.000017 0.02 174.19 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000005 -0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.22 0.000043 -0.03 174.19 134. L(C 4,C 36,C 57,C 58, 2) 180.00 -0.000000 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.27 0.000008 -0.04 174.23 136. L(C 3,C 37,C 58,C 59, 2) 180.00 -0.000001 0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 173.98 -0.000200 0.06 174.05 138. A(C 2,C 38,C 59) 174.10 -0.000116 0.05 174.15 139. A(C 1,C 39,C 40) 174.25 0.000004 0.00 174.25 140. A(C 2,C 40,C 39) 174.46 0.000216 -0.06 174.40 141. A(C 1,C 41,C 20) 174.29 0.000001 0.02 174.31 142. A(C 0,C 42,C 61) 174.17 -0.000112 0.06 174.23 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000002 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.19 0.000167 -0.07 174.13 145. A(C 18,C 44,C 23) 173.99 0.000048 0.02 174.01 146. A(C 17,C 45,C 24) 173.91 -0.000201 0.06 173.96 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000006 -0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.23 -0.000101 0.01 174.24 149. L(C 15,C 47,C 26,C 25, 1) 174.51 0.000005 -0.01 174.51 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000003 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000002 -0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.44 0.000044 -0.04 174.40 153. A(C 13,C 49,C 28) 174.34 0.000095 -0.06 174.27 154. A(C 12,C 50,C 29) 174.36 0.000365 -0.11 174.25 155. A(C 11,C 51,C 30) 173.66 -0.000212 0.13 173.79 156. A(C 10,C 52,C 60) 174.01 -0.000108 0.11 174.12 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000002 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.58 0.000215 -0.12 174.46 159. A(C 8,C 54,C 33) 174.24 -0.000017 -0.00 174.24 160. A(C 7,C 55,C 34) 174.09 -0.000132 0.06 174.15 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000006 -0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 173.99 -0.000180 0.07 174.06 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000003 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.27 0.000009 -0.04 174.23 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000002 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.21 0.000029 -0.03 174.18 167. A(C 3,C 59,C 38) 174.17 0.000008 0.02 174.19 168. L(C 31,C 60,C 52,C 9, 2) 180.00 0.000002 -0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.10 -0.000052 -0.01 174.09 170. L(C 21,C 61,C 42,C 19, 2) 180.00 0.000002 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.19 0.000015 -0.05 174.13 172. D(C 35,C 5,C 4,C 58) 0.00 -0.000015 0.14 0.14 173. D(C 25,C 15,C 14,C 48) 0.00 -0.000014 0.14 0.14 174. D(C 61,C 21,C 19,C 43) -0.00 0.000003 -0.02 -0.02 175. D(C 18,C 22,C 19,C 21) 0.00 0.000001 -0.00 -0.00 176. D(C 45,C 24,C 16,C 46) 0.00 -0.000016 0.06 0.06 177. D(C 15,C 25,C 16,C 24) 0.00 -0.000011 0.09 0.09 178. D(C 13,C 27,C 14,C 26) 0.00 -0.000002 0.02 0.02 179. D(C 60,C 31,C 9,C 53) -0.00 0.000003 -0.01 -0.01 180. D(C 8,C 32,C 9,C 31) 0.00 0.000000 0.00 0.01 181. D(C 55,C 34,C 6,C 56) 0.00 -0.000016 0.04 0.04 182. D(C 5,C 35,C 6,C 34) 0.00 -0.000011 0.09 0.09 183. D(C 3,C 37,C 4,C 36) 0.00 -0.000002 0.02 0.02 184. D(C 2,C 40,C 39,C 1) -0.00 0.000013 -0.00 -0.00 185. D(C 39,C 40,C 38,C 59) -0.00 0.000014 -0.13 -0.13 186. D(C 1,C 41,C 0,C 42) -0.00 0.000018 -0.17 -0.17 187. D(C 20,C 41,C 39,C 40) -0.00 0.000020 -0.19 -0.19 188. D(C 0,C 42,C 21,C 19) -0.00 0.000013 -0.12 -0.12 189. D(C 61,C 42,C 0,C 20) -0.00 0.000011 -0.04 -0.04 190. D(C 18,C 44,C 23,C 17) 0.00 -0.000011 0.00 0.00 191. D(C 23,C 44,C 22,C 43) 0.00 -0.000013 0.12 0.12 192. D(C 17,C 45,C 24,C 16) 0.00 -0.000016 0.01 0.01 193. D(C 24,C 45,C 23,C 44) 0.00 -0.000021 0.21 0.21 194. D(C 16,C 46,C 15,C 47) 0.00 -0.000011 0.12 0.12 195. D(C 14,C 48,C 13,C 49) 0.00 -0.000000 0.01 0.01 196. D(C 13,C 49,C 28,C 12) -0.00 0.000007 -0.01 -0.01 197. D(C 28,C 49,C 13,C 27) -0.00 0.000005 -0.02 -0.02 198. D(C 12,C 50,C 29,C 11) -0.00 0.000013 -0.00 -0.00 199. D(C 29,C 50,C 28,C 49) -0.00 0.000014 -0.13 -0.13 200. D(C 30,C 51,C 29,C 50) -0.00 0.000020 -0.18 -0.19 201. D(C 11,C 51,C 10,C 52) -0.00 0.000019 -0.17 -0.17 202. D(C 60,C 52,C 10,C 30) -0.00 0.000011 -0.07 -0.07 203. D(C 10,C 52,C 31,C 9) -0.00 0.000013 -0.12 -0.12 204. D(C 8,C 54,C 33,C 7) 0.00 -0.000011 0.00 0.00 205. D(C 33,C 54,C 32,C 53) 0.00 -0.000012 0.12 0.12 206. D(C 7,C 55,C 34,C 6) 0.00 -0.000015 0.01 0.02 207. D(C 34,C 55,C 33,C 54) 0.00 -0.000021 0.21 0.21 208. D(C 6,C 56,C 5,C 57) 0.00 -0.000011 0.12 0.12 209. D(C 4,C 58,C 3,C 59) 0.00 -0.000000 0.01 0.01 210. D(C 3,C 59,C 38,C 2) -0.00 0.000007 -0.01 -0.01 211. D(C 38,C 59,C 3,C 37) -0.00 0.000004 -0.01 -0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.202 %) Internal coordinates : 0.000 s ( 0.483 %) B/P matrices and projection : 0.008 s (50.539 %) Hessian update/contruction : 0.001 s ( 5.179 %) Making the step : 0.004 s (24.652 %) Converting the step to Cartesian: 0.001 s ( 4.983 %) Storing new data : 0.000 s ( 0.255 %) Checking convergence : 0.000 s ( 0.679 %) Final printing : 0.002 s (13.022 %) Total time : 0.015 s Time for energy+gradient : 86.070 s Time for complete geometry iter : 98.073 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.348734 2.515759 -0.017707 C 11.000822 6.083975 0.003712 C 8.668338 9.101329 0.023303 C 5.546551 11.291912 0.034322 C 1.906705 12.427690 0.032812 C -1.907113 12.426786 0.020001 C -5.546714 11.290247 0.000992 C -8.668705 9.100275 -0.019152 C -10.999622 6.081855 -0.033266 C -12.347219 2.513346 -0.035535 C -12.403102 -2.554025 -0.018077 C -11.088243 -6.130447 0.003591 C -8.722617 -9.119943 0.023364 C -5.556121 -11.243972 0.034322 C -1.903549 -12.342783 0.032982 C 1.910173 -12.352589 0.020492 C 5.564784 -11.261395 0.001471 C 8.726426 -9.130959 -0.019121 C 11.080494 -6.131999 -0.033586 C 12.392352 -2.552655 -0.035575 C 12.017613 3.747801 -0.010684 C 12.576188 -1.290164 -0.033142 C 11.641106 -4.986737 -0.035809 C 9.615964 -8.216319 -0.024977 C 6.689324 -10.660709 -0.005446 C 3.162880 -12.110421 0.014671 C -0.635115 -12.470102 0.029929 C -4.376690 -11.730297 0.035253 C -7.741446 -9.933934 0.028349 C -10.408429 -7.209633 0.010933 C -12.091469 -3.789848 -0.010995 C -12.554533 1.255270 -0.033289 C -11.565453 4.938477 -0.035506 C -9.544027 8.172833 -0.024835 C -6.659938 10.667520 -0.005797 C -3.156888 12.172766 0.014134 C 0.637600 12.555639 0.029639 C 4.374662 11.795068 0.035223 C 7.704081 9.936422 0.028300 C 10.325037 7.165363 0.010944 C 9.543894 8.174104 0.017493 C 11.567403 4.940974 -0.003523 C 12.553104 1.257091 -0.023944 C 12.079252 -3.788595 -0.036464 C 10.402589 -7.212674 -0.029812 C 7.748727 -9.949137 -0.012352 C 4.384800 -11.746463 0.008199 C 0.640999 -12.472352 0.025589 C -3.155531 -12.096936 0.034783 C -6.681037 -10.643878 0.032008 C -9.613728 -8.206921 0.017524 C -11.653263 -4.987494 -0.003744 C -12.584239 -1.291198 -0.024336 C -12.014926 3.745065 -0.036252 C -10.324632 7.163704 -0.029569 C -7.704409 9.935221 -0.012548 C -4.374862 11.793468 0.007654 C -0.638077 12.555328 0.025191 C 3.156590 12.174134 0.034690 C 6.659692 10.668939 0.031986 C -12.635110 -0.017529 -0.029557 C 12.629921 -0.016252 -0.029252 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.335726 4.754096 -0.033460 1 C 6.0000 0 12.011 20.788541 11.497046 0.007014 2 C 6.0000 0 12.011 16.380785 17.199020 0.044036 3 C 6.0000 0 12.011 10.481463 21.338622 0.064859 4 C 6.0000 0 12.011 3.603150 23.484931 0.062005 5 C 6.0000 0 12.011 -3.603922 23.483223 0.037797 6 C 6.0000 0 12.011 -10.481771 21.335475 0.001874 7 C 6.0000 0 12.011 -16.381478 17.197028 -0.036193 8 C 6.0000 0 12.011 -20.786273 11.493040 -0.062863 9 C 6.0000 0 12.011 -23.332862 4.749536 -0.067151 10 C 6.0000 0 12.011 -23.438466 -4.826408 -0.034161 11 C 6.0000 0 12.011 -20.953742 -11.584867 0.006787 12 C 6.0000 0 12.011 -16.483358 -17.234195 0.044151 13 C 6.0000 0 12.011 -10.499548 -21.248027 0.064860 14 C 6.0000 0 12.011 -3.597186 -23.324480 0.062327 15 C 6.0000 0 12.011 3.609705 -23.343010 0.038724 16 C 6.0000 0 12.011 10.515917 -21.280953 0.002780 17 C 6.0000 0 12.011 16.490555 -17.255011 -0.036133 18 C 6.0000 0 12.011 20.939100 -11.587799 -0.063469 19 C 6.0000 0 12.011 23.418151 -4.823818 -0.067228 20 C 6.0000 0 12.011 22.709997 7.082318 -0.020189 21 C 6.0000 0 12.011 23.765550 -2.438057 -0.062629 22 C 6.0000 0 12.011 21.998502 -9.423568 -0.067669 23 C 6.0000 0 12.011 18.171539 -15.526593 -0.047200 24 C 6.0000 0 12.011 12.640989 -20.145820 -0.010291 25 C 6.0000 0 12.011 5.976978 -22.885379 0.027724 26 C 6.0000 0 12.011 -1.200194 -23.565078 0.056559 27 C 6.0000 0 12.011 -8.270745 -22.167049 0.066619 28 C 6.0000 0 12.011 -14.629214 -18.772414 0.053571 29 C 6.0000 0 12.011 -19.669079 -13.624232 0.020660 30 C 6.0000 0 12.011 -22.849565 -7.161774 -0.020777 31 C 6.0000 0 12.011 -23.724628 2.372116 -0.062908 32 C 6.0000 0 12.011 -21.855538 9.332369 -0.067096 33 C 6.0000 0 12.011 -18.035597 15.444415 -0.046932 34 C 6.0000 0 12.011 -12.585458 20.158692 -0.010955 35 C 6.0000 0 12.011 -5.965653 23.003194 0.026709 36 C 6.0000 0 12.011 1.204889 23.726719 0.056010 37 C 6.0000 0 12.011 8.266912 22.289449 0.066561 38 C 6.0000 0 12.011 14.558604 18.777116 0.053478 39 C 6.0000 0 12.011 19.511493 13.540573 0.020681 40 C 6.0000 0 12.011 18.035345 15.446817 0.033058 41 C 6.0000 0 12.011 21.859224 9.337087 -0.006658 42 C 6.0000 0 12.011 23.721929 2.375557 -0.045247 43 C 6.0000 0 12.011 22.826479 -7.159408 -0.068907 44 C 6.0000 0 12.011 19.658044 -13.629978 -0.056336 45 C 6.0000 0 12.011 14.642972 -18.801145 -0.023343 46 C 6.0000 0 12.011 8.286071 -22.197598 0.015493 47 C 6.0000 0 12.011 1.211313 -23.569330 0.048356 48 C 6.0000 0 12.011 -5.963089 -22.859896 0.065730 49 C 6.0000 0 12.011 -12.625330 -20.114015 0.060487 50 C 6.0000 0 12.011 -18.167314 -15.508832 0.033115 51 C 6.0000 0 12.011 -22.021475 -9.424998 -0.007076 52 C 6.0000 0 12.011 -23.780765 -2.440011 -0.045988 53 C 6.0000 0 12.011 -22.704919 7.077148 -0.068506 54 C 6.0000 0 12.011 -19.510726 13.537439 -0.055878 55 C 6.0000 0 12.011 -14.559224 18.774847 -0.023713 56 C 6.0000 0 12.011 -8.267290 22.286425 0.014464 57 C 6.0000 0 12.011 -1.205791 23.726132 0.047604 58 C 6.0000 0 12.011 5.965090 23.005780 0.065554 59 C 6.0000 0 12.011 12.584995 20.161372 0.060444 60 C 6.0000 0 12.011 -23.876897 -0.033125 -0.055856 61 C 6.0000 0 12.011 23.867091 -0.030712 -0.055279 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.814378904203 0.00000000 0.00000000 C 2 1 0 3.813829466497 162.98970489 0.00000000 C 3 2 1 3.813702658624 162.76215290 359.74770966 C 4 3 2 3.812935301906 162.27138415 359.86732493 C 5 4 3 3.813839718944 162.65561695 0.04169215 C 6 5 4 3.812975002743 162.67144875 0.19788903 C 7 6 5 3.813555774995 162.29388177 0.16899775 C 8 7 6 3.813690611617 162.72474618 0.26790780 C 9 8 7 3.814482373535 163.01101916 0.24000991 C 10 9 8 5.067709522793 159.94219887 0.05476286 C 11 10 9 3.810527338532 159.18222237 359.75764685 C 12 11 10 3.812303918352 161.83101024 359.65867479 C 13 12 11 3.812914113277 162.20766425 359.75230242 C 14 13 12 3.814272345490 162.88900460 359.85605887 C 15 14 13 3.813755461984 163.40352729 0.03561391 C 16 15 14 3.814084498688 163.22796060 0.19159814 C 17 16 15 3.812501282691 162.65119200 0.17458466 C 18 17 16 3.812558673131 162.10412246 0.28326750 C 19 18 17 3.812175534007 161.99678976 0.23839663 C 1 2 3 1.275781009830 5.65100639 179.90603749 C 20 19 18 1.275807124121 168.15573437 0.06363287 C 19 18 17 1.275113928577 167.95089625 0.20623542 C 18 17 16 1.275883373542 168.17658313 0.22713214 C 17 16 15 1.274936185507 168.51527467 0.14290882 C 16 15 14 1.275912923135 168.91130079 0.15752073 C 15 14 13 1.274811144120 168.98826684 0.00000000 C 14 13 12 1.275763222153 168.55462491 359.85670909 C 13 12 11 1.274873060286 168.03438961 359.81775504 C 12 11 10 1.275477473956 167.97779686 359.75183170 C 11 10 9 1.274528166203 165.21481921 359.85978400 C 10 9 8 1.275045261145 168.66833371 0.06960529 C 9 8 7 1.275728210363 168.65278588 0.20789519 C 8 7 6 1.275292464888 168.39239061 0.21319243 C 7 6 5 1.275578836054 168.11992817 0.14596855 C 6 5 4 1.275341855796 168.52440841 0.16315321 C 5 4 3 1.275542684367 168.42637469 0.00000000 C 4 3 2 1.275340004040 168.17818987 359.86630726 C 3 2 1 1.275615632685 168.59885857 359.81346331 C 2 1 21 1.275200870386 168.69227298 179.99988007 C 3 2 1 1.275295639925 5.65345433 179.81406413 C 21 1 22 1.275304535483 174.37073873 359.69785005 C 1 2 3 1.275167819260 168.52838626 359.77825711 C 20 19 18 1.274982810647 5.91308136 180.06489008 C 24 18 25 1.275188520553 173.88515200 0.10691597 C 18 17 16 1.274894872020 5.95029411 180.06729037 C 26 16 27 1.274988395747 174.35464528 0.00000000 C 16 15 14 1.274822312190 5.53807258 180.12070612 C 28 14 29 1.275011349962 174.30316374 0.00000000 C 14 13 12 1.274971714380 5.77531592 179.86463183 C 30 12 31 1.275215561092 173.65818411 359.72924681 C 12 11 10 1.275006953123 6.11965022 179.75190306 C 11 10 9 1.275767301514 8.79486362 179.92257152 C 33 9 34 1.275247981843 174.30771574 0.06306455 C 9 8 7 1.275156536301 5.71561569 180.11339188 C 8 7 6 1.275556323330 5.83956357 180.05227739 C 7 6 5 1.275348725771 5.89773233 180.12155149 C 6 5 4 1.275539879448 5.77034004 180.12602677 C 5 4 3 1.275345500156 5.86273132 180.00969311 C 4 3 2 1.275611476349 5.82422172 179.87079096 C 53 11 31 1.274695233954 174.12435979 359.93378594 C 22 20 44 1.275050550081 174.13011538 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.208131499949 0.00000000 0.00000000 C 2 1 0 7.207093213159 162.98970489 0.00000000 C 3 2 1 7.206853581007 162.76215290 359.74770966 C 4 3 2 7.205403486962 162.27138415 359.86732493 C 5 4 3 7.207112587476 162.65561695 0.04169215 C 6 5 4 7.205478510672 162.67144875 0.19788903 C 7 6 5 7.206576011173 162.29388177 0.16899775 C 8 7 6 7.206830815462 162.72474618 0.26790780 C 9 8 7 7.208327028651 163.01101916 0.24000991 C 10 9 8 9.576583124343 159.94219887 0.05476286 C 11 10 9 7.200853095645 159.18222237 359.75764685 C 12 11 10 7.204210344960 161.83101024 359.65867479 C 13 12 11 7.205363446256 162.20766425 359.75230242 C 14 13 12 7.207930133166 162.88900460 359.85605887 C 15 14 13 7.206953364897 163.40352729 0.03561391 C 16 15 14 7.207575154155 163.22796060 0.19159814 C 17 16 15 7.204583309510 162.65119200 0.17458466 C 18 17 16 7.204691761723 162.10412246 0.28326750 C 19 18 17 7.203967733709 161.99678976 0.23839663 C 1 2 3 2.410876715437 5.65100639 179.90603749 C 20 19 18 2.410926064295 168.15573437 0.06363287 C 19 18 17 2.409616114559 167.95089625 0.20623542 C 18 17 16 2.411070154817 168.17658313 0.22713214 C 17 16 15 2.409280228835 168.51527467 0.14290882 C 16 15 14 2.411125995456 168.91130079 0.15752073 C 15 14 13 2.409043934858 168.98826684 0.00000000 C 14 13 12 2.410843101598 168.55462491 359.85670909 C 13 12 11 2.409160939455 168.03438961 359.81775504 C 12 11 10 2.410303115762 167.97779686 359.75183170 C 11 10 9 2.408509184093 165.21481921 359.85978400 C 10 9 8 2.409486351919 168.66833371 0.06960529 C 9 8 7 2.410776938903 168.65278588 0.20789519 C 8 7 6 2.409953499292 168.39239061 0.21319243 C 7 6 5 2.410494662368 168.11992817 0.14596855 C 6 5 4 2.410046834581 168.52440841 0.16315321 C 5 4 3 2.410426345581 168.42637469 0.00000000 C 4 3 2 2.410043335270 168.17818987 359.86630726 C 3 2 1 2.410564197924 168.59885857 359.81346331 C 2 1 21 2.409780410767 168.69227298 179.99988007 C 3 2 1 2.409959499242 5.65345433 179.81406413 C 21 1 22 2.409976309411 174.37073873 359.69785005 C 1 2 3 2.409717953191 168.52838626 359.77825711 C 20 19 18 2.409368337580 5.91308136 180.06489008 C 24 18 25 2.409757072965 173.88515200 0.10691597 C 18 17 16 2.409202157658 5.95029411 180.06729037 C 26 16 27 2.409378891890 174.35464528 0.00000000 C 16 15 14 2.409065039451 5.53807258 180.12070612 C 28 14 29 2.409422269069 174.30316374 0.00000000 C 14 13 12 2.409347368675 5.77531592 179.86463183 C 30 12 31 2.409808172179 173.65818411 359.72924681 C 12 11 10 2.409413960248 6.11965022 179.75190306 C 11 10 9 2.410850810472 8.79486362 179.92257152 C 33 9 34 2.409869438520 174.30771574 0.06306455 C 9 8 7 2.409696631488 5.71561569 180.11339188 C 8 7 6 2.410452119485 5.83956357 180.05227739 C 7 6 5 2.410059816953 5.89773233 180.12155149 C 6 5 4 2.410421045053 5.77034004 180.12602677 C 5 4 3 2.410053721424 5.86273132 180.00969311 C 4 3 2 2.410556343586 5.82422172 179.87079096 C 53 11 31 2.408824896389 174.12435979 359.93378594 C 22 20 44 2.409496346559 174.13011538 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69508 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.644478749659 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.799e-10 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.226 sec Total time needed ... 0.430 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 ... 1.0000e-11 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 ... 375872 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 12.4 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.3975072868420284 0.00e+00 2.43e-04 5.14e-04 7.20e-03 0.700 2.1 Warning: op=0 Small HOMO/LUMO gap ( 0.026) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3982703598999251 -7.63e-04 2.09e-04 4.09e-04 5.08e-03 0.700 2.7 ***Turning on AO-DIIS*** 3 -2360.3988155771780839 -5.45e-04 1.47e-04 2.81e-04 3.56e-03 0.700 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -2360.3991974619007124 -3.82e-04 3.44e-04 6.82e-04 2.49e-03 2.6 *** Restarting incremental Fock matrix formation *** 5 -2360.4000894643399988 -8.92e-04 1.85e-05 3.66e-05 2.32e-05 1.9 6 -2360.4000895667900295 -1.02e-07 3.37e-05 7.30e-05 2.02e-05 1.5 7 -2360.4000895605918231 6.20e-09 2.12e-05 6.18e-05 2.83e-05 1.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40008967471977 Eh -64229.75182 eV Components: Nuclear Repulsion : 3936.64447874965890 Eh 107121.54222 eV Electronic Energy : -6297.04456842437867 Eh -171351.29404 eV One Electron Energy: -10994.23254396645098 Eh -299168.27694 eV Two Electron Energy: 4697.18797554207231 Eh 127816.98290 eV Virial components: Potential Energy : -4711.05271246303164 Eh -128194.26158 eV Kinetic Energy : 2350.65262278831142 Eh 63964.50976 eV Virial Ratio : 2.00414670666006 DFT components: N(Alpha) : 185.999999462592 electrons N(Beta) : 185.999999462592 electrons N(Total) : 371.999998925184 electrons E(X) : -321.815431787303 Eh E(C) : -12.136689440282 Eh E(XC) : -333.952121227585 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.1982e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1778e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1203e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4899e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.8278e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2095e-04 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 26 sec Finished LeanSCF after 26.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 66.6 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023692222 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225767 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420556129202 ------------------------- -------------------- ************************************************************ * 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 : 0.000018888 0.000004056 -0.000000104 2 C : 0.000016604 0.000009283 0.000000028 3 C : 0.000013345 0.000013932 0.000000144 4 C : 0.000008740 0.000017773 0.000000213 5 C : 0.000002891 0.000019186 0.000000192 6 C : -0.000002897 0.000019167 0.000000106 7 C : -0.000008728 0.000017756 0.000000018 8 C : -0.000013372 0.000013964 -0.000000105 9 C : -0.000016584 0.000009255 -0.000000204 10 C : -0.000018722 0.000004053 -0.000000230 11 C : -0.000019654 -0.000003877 -0.000000112 12 C : -0.000017718 -0.000009944 0.000000030 13 C : -0.000013480 -0.000014647 0.000000148 14 C : -0.000008144 -0.000017297 0.000000209 15 C : -0.000002710 -0.000018328 0.000000190 16 C : 0.000002668 -0.000018536 0.000000112 17 C : 0.000008259 -0.000017542 0.000000025 18 C : 0.000013613 -0.000014661 -0.000000107 19 C : 0.000017598 -0.000009789 -0.000000215 20 C : 0.000019442 -0.000003863 -0.000000232 21 C : 0.000018207 0.000005864 -0.000000051 22 C : 0.000019625 -0.000001839 -0.000000218 23 C : 0.000018433 -0.000007863 -0.000000231 24 C : 0.000015201 -0.000013278 -0.000000148 25 C : 0.000010110 -0.000016796 -0.000000010 26 C : 0.000004525 -0.000018390 0.000000085 27 C : -0.000000933 -0.000018552 0.000000171 28 C : -0.000006340 -0.000017836 0.000000209 29 C : -0.000011753 -0.000015730 0.000000181 30 C : -0.000016615 -0.000011802 0.000000081 31 C : -0.000019279 -0.000005957 -0.000000056 32 C : -0.000019235 0.000002190 -0.000000222 33 C : -0.000017393 0.000007583 -0.000000220 34 C : -0.000014559 0.000012440 -0.000000142 35 C : -0.000010448 0.000016651 -0.000000015 36 C : -0.000004868 0.000018937 0.000000078 37 C : 0.000000955 0.000019316 0.000000170 38 C : 0.000006846 0.000018531 0.000000214 39 C : 0.000012005 0.000015368 0.000000179 40 C : 0.000015659 0.000010905 0.000000076 41 C : 0.000014525 0.000012419 0.000000112 42 C : 0.000017477 0.000007621 -0.000000010 43 C : 0.000019326 0.000002150 -0.000000149 44 C : 0.000019012 -0.000005872 -0.000000236 45 C : 0.000016503 -0.000011600 -0.000000181 46 C : 0.000011949 -0.000015899 -0.000000051 47 C : 0.000006395 -0.000018083 0.000000053 48 C : 0.000000847 -0.000018565 0.000000138 49 C : -0.000004525 -0.000018164 0.000000203 50 C : -0.000009964 -0.000016591 0.000000199 51 C : -0.000015021 -0.000013254 0.000000116 52 C : -0.000018725 -0.000008034 -0.000000012 53 C : -0.000019737 -0.000001787 -0.000000160 54 C : -0.000018042 0.000005829 -0.000000228 55 C : -0.000015682 0.000010903 -0.000000173 56 C : -0.000012014 0.000015389 -0.000000053 57 C : -0.000006837 0.000018507 0.000000045 58 C : -0.000000965 0.000019309 0.000000135 59 C : 0.000004871 0.000018964 0.000000207 60 C : 0.000010453 0.000016647 0.000000201 61 C : -0.000019631 0.000000249 -0.000000202 62 C : 0.000019603 0.000000178 -0.000000193 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 ... 0.0001534535 RMS gradient ... 0.0000112518 MAX gradient ... 0.0000197374 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000114759 -0.000115619 -0.000008378 2 C : -0.000045533 -0.000003483 -0.000013113 3 C : -0.000122554 0.000144112 -0.000009595 4 C : 0.000144265 0.000051888 0.000000990 5 C : -0.000180214 -0.000071747 0.000002318 6 C : 0.000177369 -0.000075029 -0.000003372 7 C : -0.000187370 0.000020297 -0.000001696 8 C : 0.000175138 0.000197885 -0.000014627 9 C : 0.000057642 0.000021993 -0.000007508 10 C : -0.000089623 -0.000249634 0.000000356 11 C : 0.000178119 -0.000676598 -0.000001761 12 C : 0.000339834 -0.000122665 -0.000012479 13 C : 0.000175450 -0.000286463 -0.000009861 14 C : 0.000094331 0.000012122 -0.000000289 15 C : 0.000293471 0.000173960 0.000000625 16 C : -0.000227184 0.000035900 -0.000003131 17 C : -0.000053492 0.000017381 0.000000586 18 C : -0.000271044 -0.000083200 -0.000014980 19 C : -0.000059700 -0.000115492 -0.000008417 20 C : -0.000011709 -0.000148691 -0.000000136 21 C : -0.000055091 -0.000059894 0.000013221 22 C : 0.000009477 0.000144123 -0.000001760 23 C : 0.000061658 0.000068071 -0.000002875 24 C : 0.000024305 -0.000150628 0.000000547 25 C : -0.000532699 -0.000255429 0.000005068 26 C : -0.000011571 -0.000006600 0.000009720 27 C : -0.000521354 -0.000121473 0.000009459 28 C : -0.000202591 0.000003704 0.000001253 29 C : -0.000632812 0.000400893 0.000007568 30 C : -0.000602962 0.000294880 0.000010101 31 C : 0.000119626 0.000061931 0.000013350 32 C : 0.000024331 -0.000483313 -0.000001708 33 C : -0.000004354 0.000120039 -0.000002714 34 C : 0.000136066 -0.000016229 0.000001988 35 C : 0.000588272 0.000306832 0.000005559 36 C : 0.000031507 -0.000009160 0.000009864 37 C : 0.000605289 0.000026598 0.000009350 38 C : 0.000080159 0.000046332 0.000001405 39 C : 0.000623620 -0.000382470 0.000007102 40 C : 0.000198788 -0.000127028 0.000010214 41 C : -0.000163962 0.000014316 0.000003632 42 C : -0.000037103 0.000145172 -0.000001176 43 C : -0.000025579 -0.000144563 0.000006656 44 C : -0.000063090 0.000047353 0.000001791 45 C : 0.000128332 0.000254675 0.000008063 46 C : 0.000663812 0.000310988 0.000011196 47 C : 0.000173570 0.000010841 -0.000008444 48 C : 0.000476763 0.000067252 -0.000008817 49 C : -0.000006260 -0.000029205 -0.000001964 50 C : 0.000463579 -0.000218614 0.000002232 51 C : 0.000286168 0.000118188 0.000002666 52 C : -0.000320570 0.000486044 -0.000005559 53 C : 0.000016362 0.000541929 0.000001420 54 C : 0.000110387 -0.000049043 0.000002841 55 C : -0.000200130 -0.000139021 0.000006349 56 C : -0.000627895 -0.000397256 0.000010941 57 C : -0.000063268 0.000051723 -0.000007684 58 C : -0.000609038 0.000029133 -0.000009545 59 C : -0.000033978 -0.000007587 -0.000002653 60 C : -0.000611170 0.000327980 0.000002230 61 C : 0.000013450 -0.000006676 -0.000007062 62 C : -0.000012000 -0.000001729 -0.000009357 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000027208 0.0000020714 0.0000060491 Norm of the Cartesian gradient ... 0.0028736640 RMS gradient ... 0.0002107073 MAX gradient ... 0.0006765979 ------- TIMINGS ------- Total SCF gradient time .... 1.342 sec Densities .... 0.045 sec ( 3.3%) One electron gradient .... 0.087 sec ( 6.5%) RI-J Coulomb gradient .... 0.408 sec ( 30.4%) XC gradient .... 0.686 sec ( 51.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420556129 Eh Current gradient norm .... 0.002873664 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 .... 0.999581325 Lowest eigenvalues of augmented Hessian: -0.000009750 0.003427989 0.009114744 0.009999987 0.009999997 Length of the computed step .... 0.028946099 The final length of the internal step .... 0.028946099 Converting the step to Cartesian space: Initial RMS(Int)= 0.0019927317 Transforming coordinates: Iter 0: RMS(Cart)= 0.0363228984 RMS(Int)= 0.0019813921 Iter 5: RMS(Cart)= 0.0000029005 RMS(Int)= 0.0000006058 Iter 10: RMS(Cart)= 0.0000000845 RMS(Int)= 0.0000000183 done Storing new coordinates .... done The predicted energy change is .... -0.000004879 Previously predicted energy change .... -0.000008242 Actually observed energy change .... -0.000006831 Ratio of predicted to observed change .... 0.828913259 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000068315 0.0000050000 NO RMS gradient 0.0001315916 0.0001000000 NO MAX gradient 0.0005290255 0.0003000000 NO RMS step 0.0019927317 0.0020000000 YES MAX step 0.0103497564 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0055 Max(Angles) 0.08 Max(Dihed) 0.29 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 3,C 0) 11.1037 0.000059 -0.0023 11.1015 2. B(C 6,C 0) 19.9309 0.000066 -0.0028 19.9280 3. B(C 6,C 3) 11.0933 0.000060 -0.0023 11.0910 4. B(C 9,C 3) 19.9313 0.000056 -0.0022 19.9291 5. B(C 9,C 6) 11.1033 0.000056 -0.0022 11.1010 6. B(C 9,C 0) 24.6960 -0.000024 0.0007 24.6967 7. B(C 20,C 0) 1.2758 0.000010 0.0000 1.2758 8. B(C 21,C 19) 1.2758 0.000028 -0.0000 1.2758 9. B(C 22,C 18) 1.2751 -0.000008 0.0001 1.2752 10. B(C 23,C 3) 19.9282 0.000035 -0.0034 19.9248 11. B(C 23,C 6) 24.7066 0.000045 -0.0047 24.7019 12. B(C 23,C 17) 1.2759 0.000015 -0.0000 1.2759 13. B(C 23,C 9) 24.4440 -0.000062 -0.0007 24.4432 14. B(C 23,C 0) 11.0745 -0.000040 0.0010 11.0755 15. B(C 24,C 16) 1.2749 -0.000109 0.0001 1.2750 16. B(C 25,C 15) 1.2759 0.000005 -0.0000 1.2759 17. B(C 26,C 23) 11.0988 0.000015 -0.0004 11.0984 18. B(C 26,C 0) 19.8282 -0.000039 0.0031 19.8313 19. B(C 26,C 3) 24.5529 0.000008 -0.0001 24.5528 20. B(C 26,C 6) 24.2627 -0.000002 -0.0002 24.2625 21. B(C 26,C 14) 1.2748 -0.000227 -0.0000 1.2748 22. B(C 26,C 9) 19.0179 -0.000113 0.0040 19.0219 23. B(C 27,C 13) 1.2758 -0.000152 0.0000 1.2758 24. B(C 28,C 12) 1.2749 -0.000315 0.0001 1.2749 25. B(C 29,C 23) 20.0497 0.000044 -0.0055 20.0442 26. B(C 29,C 3) 24.4309 -0.000003 -0.0043 24.4266 27. B(C 29,C 11) 1.2755 -0.000222 0.0001 1.2755 28. B(C 29,C 26) 11.0991 0.000044 -0.0021 11.0970 29. B(C 29,C 0) 24.7482 -0.000013 -0.0023 24.7459 30. B(C 29,C 9) 9.9145 -0.000174 0.0033 9.9178 31. B(C 29,C 6) 19.1280 -0.000058 -0.0024 19.1257 32. B(C 30,C 10) 1.2745 -0.000529 0.0001 1.2746 33. B(C 31,C 9) 1.2750 0.000101 0.0000 1.2751 34. B(C 32,C 8) 1.2757 -0.000056 0.0001 1.2758 35. B(C 33,C 7) 1.2753 0.000055 -0.0001 1.2752 36. B(C 34,C 6) 1.2756 -0.000133 0.0001 1.2757 37. B(C 35,C 5) 1.2753 -0.000050 -0.0000 1.2753 38. B(C 36,C 4) 1.2755 -0.000211 -0.0000 1.2755 39. B(C 37,C 3) 1.2753 -0.000077 -0.0000 1.2753 40. B(C 38,C 2) 1.2756 -0.000206 0.0001 1.2757 41. B(C 39,C 1) 1.2752 -0.000117 -0.0001 1.2751 42. B(C 40,C 39) 1.2758 0.000103 0.0002 1.2761 43. B(C 40,C 2) 1.2753 -0.000014 -0.0000 1.2753 44. B(C 41,C 20) 1.2753 0.000052 -0.0002 1.2751 45. B(C 41,C 1) 1.2757 -0.000097 0.0001 1.2758 46. B(C 42,C 0) 1.2752 0.000023 -0.0000 1.2751 47. B(C 43,C 22) 1.2757 -0.000093 -0.0002 1.2756 48. B(C 43,C 19) 1.2750 -0.000119 0.0001 1.2750 49. B(C 44,C 23) 1.2752 0.000144 0.0002 1.2754 50. B(C 44,C 18) 1.2757 -0.000138 -0.0000 1.2757 51. B(C 45,C 24) 1.2762 0.000477 -0.0002 1.2760 52. B(C 45,C 17) 1.2749 -0.000242 0.0001 1.2750 53. B(C 46,C 25) 1.2750 0.000015 -0.0001 1.2749 54. B(C 46,C 16) 1.2758 -0.000152 0.0000 1.2758 55. B(C 47,C 26) 1.2761 0.000259 -0.0001 1.2760 56. B(C 47,C 15) 1.2748 -0.000216 0.0000 1.2748 57. B(C 48,C 27) 1.2750 0.000039 -0.0001 1.2749 58. B(C 48,C 14) 1.2759 0.000042 -0.0000 1.2759 59. B(C 49,C 28) 1.2761 0.000437 -0.0002 1.2759 60. B(C 49,C 13) 1.2750 -0.000070 0.0001 1.2750 61. B(C 50,C 29) 1.2752 0.000108 0.0002 1.2754 62. B(C 50,C 12) 1.2758 0.000013 -0.0000 1.2758 63. B(C 51,C 30) 1.2753 -0.000510 -0.0001 1.2752 64. B(C 51,C 11) 1.2750 0.000060 0.0001 1.2752 65. B(C 52,C 10) 1.2758 0.000171 0.0000 1.2758 66. B(C 53,C 32) 1.2752 0.000053 -0.0002 1.2751 67. B(C 53,C 9) 1.2758 0.000037 0.0001 1.2758 68. B(C 54,C 33) 1.2758 0.000130 0.0002 1.2760 69. B(C 54,C 8) 1.2752 -0.000102 -0.0001 1.2751 70. B(C 55,C 34) 1.2756 0.000529 -0.0002 1.2754 71. B(C 55,C 7) 1.2756 -0.000212 0.0000 1.2756 72. B(C 56,C 35) 1.2757 -0.000026 -0.0000 1.2757 73. B(C 56,C 6) 1.2753 -0.000069 -0.0000 1.2753 74. B(C 57,C 36) 1.2757 0.000390 -0.0001 1.2755 75. B(C 57,C 5) 1.2755 -0.000215 -0.0000 1.2755 76. B(C 58,C 37) 1.2757 -0.000016 -0.0000 1.2757 77. B(C 58,C 4) 1.2753 -0.000043 -0.0000 1.2753 78. B(C 59,C 38) 1.2757 0.000523 -0.0002 1.2755 79. B(C 59,C 3) 1.2756 -0.000169 0.0001 1.2757 80. B(C 60,C 52) 1.2747 -0.000371 0.0001 1.2748 81. B(C 60,C 31) 1.2754 -0.000370 0.0002 1.2755 82. B(C 61,C 42) 1.2757 -0.000116 0.0000 1.2757 83. B(C 61,C 21) 1.2751 -0.000117 0.0000 1.2751 84. A(C 20,C 0,C 42) 174.18 -0.000092 0.03 174.21 85. L(C 39,C 1,C 41,C 20, 1) 174.37 0.000003 -0.05 174.32 86. L(C 39,C 1,C 41,C 20, 2) 180.00 -0.000000 0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 -0.000004 0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.25 -0.000024 -0.01 174.24 89. A(C 37,C 3,C 59) 174.00 -0.000028 0.06 174.06 90. A(C 36,C 4,C 58) 174.29 0.000113 -0.04 174.25 91. A(C 35,C 5,C 57) 174.29 0.000114 -0.05 174.25 92. A(C 34,C 6,C 56) 174.02 -0.000038 0.06 174.08 93. L(C 33,C 7,C 55,C 54, 2) 180.00 0.000003 -0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.23 -0.000003 0.00 174.23 95. L(C 32,C 8,C 54,C 53, 2) 180.00 0.000006 -0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.37 -0.000047 -0.05 174.32 97. A(C 31,C 9,C 53) 174.26 -0.000265 -0.01 174.25 98. A(C 30,C 10,C 52) 174.01 0.000255 0.04 174.05 99. L(C 29,C 11,C 51,C 30, 1) 174.10 0.000060 -0.02 174.07 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000000 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 173.98 -0.000131 -0.01 173.97 102. L(C 28,C 12,C 50,C 29, 2) 180.00 -0.000004 0.00 180.00 103. A(C 27,C 13,C 49) 174.33 0.000069 -0.02 174.31 104. A(C 26,C 14,C 48) 174.62 0.000168 -0.04 174.58 105. A(C 25,C 15,C 47) 174.45 0.000068 -0.02 174.43 106. A(C 24,C 16,C 46) 174.24 0.000025 -0.00 174.23 107. L(C 23,C 17,C 45,C 44, 1) 174.13 0.000042 -0.03 174.10 108. L(C 23,C 17,C 45,C 44, 2) 180.00 0.000004 -0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 173.98 -0.000006 -0.00 173.98 110. L(C 22,C 18,C 44,C 43, 2) 180.00 0.000007 -0.00 180.00 111. A(C 21,C 19,C 43) 174.07 0.000027 0.01 174.08 112. L(C 0,C 20,C 41,C 1, 1) 174.37 0.000037 -0.03 174.34 113. L(C 0,C 20,C 41,C 1, 2) 180.00 -0.000001 0.00 180.00 114. A(C 19,C 21,C 61) 174.13 0.000018 0.03 174.16 115. A(C 18,C 22,C 43) 174.00 -0.000000 0.03 174.03 116. A(C 17,C 23,C 44) 173.89 -0.000060 0.02 173.90 117. A(C 16,C 24,C 45) 174.22 0.000039 -0.01 174.21 118. L(C 15,C 25,C 46,C 47, 2) 179.99 -0.000011 -0.00 179.99 119. L(C 15,C 25,C 46,C 47, 1) 174.35 0.000005 -0.01 174.34 120. L(C 14,C 26,C 47,C 48, 2) 180.00 0.000000 -0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.37 -0.000200 0.05 174.42 122. L(C 13,C 27,C 48,C 49, 2) 180.00 0.000003 -0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.30 -0.000031 0.02 174.32 124. A(C 12,C 28,C 49) 174.12 -0.000090 0.01 174.14 125. A(C 11,C 29,C 50) 173.66 -0.000413 0.05 173.71 126. L(C 10,C 30,C 51,C 11, 2) 180.00 -0.000000 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.06 0.000214 0.02 174.07 128. A(C 9,C 31,C 60) 174.26 -0.000013 0.01 174.27 129. A(C 8,C 32,C 53) 174.31 -0.000103 -0.02 174.29 130. A(C 7,C 33,C 54) 174.38 0.000113 -0.04 174.34 131. A(C 6,C 34,C 55) 174.19 0.000046 0.01 174.20 132. L(C 5,C 35,C 56,C 57, 2) 179.99 -0.000012 -0.00 179.99 133. L(C 5,C 35,C 56,C 57, 1) 174.19 0.000023 -0.01 174.18 134. L(C 4,C 36,C 57,C 58, 2) 180.00 -0.000000 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.23 -0.000005 -0.02 174.21 136. L(C 3,C 37,C 58,C 59, 2) 180.00 0.000002 -0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.05 -0.000093 0.05 174.10 138. A(C 2,C 38,C 59) 174.15 -0.000079 0.03 174.18 139. A(C 1,C 39,C 40) 174.25 -0.000055 -0.01 174.24 140. A(C 2,C 40,C 39) 174.40 0.000105 -0.05 174.34 141. A(C 1,C 41,C 20) 174.31 -0.000011 -0.01 174.29 142. A(C 0,C 42,C 61) 174.23 0.000004 0.02 174.25 143. L(C 19,C 43,C 22,C 18, 2) 180.00 0.000007 -0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.13 0.000090 -0.02 174.11 145. A(C 18,C 44,C 23) 174.01 0.000018 0.00 174.01 146. A(C 17,C 45,C 24) 173.96 -0.000124 0.04 174.00 147. L(C 16,C 46,C 25,C 24, 2) 180.00 -0.000015 0.00 180.01 148. L(C 16,C 46,C 25,C 24, 1) 174.24 -0.000050 0.01 174.25 149. L(C 15,C 47,C 26,C 25, 1) 174.51 -0.000009 -0.00 174.51 150. L(C 15,C 47,C 26,C 25, 2) 180.00 -0.000008 0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 -0.000006 0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.40 0.000037 -0.02 174.38 153. A(C 13,C 49,C 28) 174.28 0.000073 -0.03 174.24 154. A(C 12,C 50,C 29) 174.25 0.000089 -0.08 174.16 155. A(C 11,C 51,C 30) 173.79 -0.000017 0.08 173.87 156. A(C 10,C 52,C 60) 174.12 0.000235 0.05 174.17 157. L(C 9,C 53,C 32,C 8, 2) 180.00 0.000006 -0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.46 -0.000034 -0.07 174.39 159. A(C 8,C 54,C 33) 174.24 -0.000067 -0.00 174.23 160. A(C 7,C 55,C 34) 174.15 -0.000046 0.04 174.18 161. L(C 6,C 56,C 35,C 34, 2) 180.00 -0.000015 0.00 180.01 162. L(C 6,C 56,C 35,C 34, 1) 174.06 -0.000098 0.05 174.10 163. L(C 5,C 57,C 36,C 35, 2) 180.00 -0.000008 0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.23 -0.000007 -0.02 174.21 165. L(C 4,C 58,C 37,C 36, 2) 180.00 -0.000007 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.18 0.000026 -0.01 174.17 167. A(C 3,C 59,C 38) 174.19 0.000025 0.01 174.20 168. L(C 31,C 60,C 52,C 9, 2) 180.00 -0.000006 0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.09 0.000080 0.01 174.10 170. L(C 21,C 61,C 42,C 19, 2) 180.00 -0.000006 0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.13 0.000010 -0.01 174.12 172. D(C 35,C 5,C 4,C 58) 0.15 0.000043 -0.20 -0.05 173. D(C 25,C 15,C 14,C 48) 0.14 0.000038 -0.17 -0.03 174. D(C 61,C 21,C 19,C 43) -0.02 -0.000010 0.03 0.01 175. D(C 18,C 22,C 19,C 21) -0.00 -0.000002 0.00 0.00 176. D(C 45,C 24,C 16,C 46) 0.06 0.000041 -0.07 -0.01 177. D(C 15,C 25,C 16,C 24) 0.10 0.000029 -0.10 0.00 178. D(C 13,C 27,C 14,C 26) 0.02 0.000006 -0.03 -0.01 179. D(C 60,C 31,C 9,C 53) -0.01 -0.000009 0.01 0.01 180. D(C 8,C 32,C 9,C 31) 0.01 -0.000001 -0.01 0.00 181. D(C 55,C 34,C 6,C 56) 0.04 0.000041 -0.04 -0.00 182. D(C 5,C 35,C 6,C 34) 0.10 0.000029 -0.10 -0.00 183. D(C 3,C 37,C 4,C 36) 0.02 0.000008 -0.04 -0.02 184. D(C 2,C 40,C 39,C 1) -0.00 -0.000034 0.01 0.00 185. D(C 39,C 40,C 38,C 59) -0.13 -0.000037 0.16 0.03 186. D(C 1,C 41,C 0,C 42) -0.17 -0.000055 0.25 0.08 187. D(C 20,C 41,C 39,C 40) -0.19 -0.000057 0.25 0.07 188. D(C 0,C 42,C 21,C 19) -0.12 -0.000042 0.19 0.07 189. D(C 61,C 42,C 0,C 20) -0.04 -0.000033 0.06 0.02 190. D(C 18,C 44,C 23,C 17) 0.00 0.000033 -0.00 0.00 191. D(C 23,C 44,C 22,C 43) 0.13 0.000040 -0.18 -0.06 192. D(C 17,C 45,C 24,C 16) 0.02 0.000042 -0.02 -0.00 193. D(C 24,C 45,C 23,C 44) 0.21 0.000063 -0.29 -0.08 194. D(C 16,C 46,C 15,C 47) 0.11 0.000028 -0.15 -0.04 195. D(C 14,C 48,C 13,C 49) 0.01 0.000001 -0.02 -0.00 196. D(C 13,C 49,C 28,C 12) -0.01 -0.000018 0.01 0.00 197. D(C 28,C 49,C 13,C 27) -0.01 -0.000011 0.02 0.00 198. D(C 12,C 50,C 29,C 11) -0.00 -0.000035 0.00 0.00 199. D(C 29,C 50,C 28,C 49) -0.13 -0.000039 0.16 0.03 200. D(C 30,C 51,C 29,C 50) -0.19 -0.000056 0.24 0.05 201. D(C 11,C 51,C 10,C 52) -0.17 -0.000054 0.23 0.06 202. D(C 60,C 52,C 10,C 30) -0.07 -0.000032 0.09 0.03 203. D(C 10,C 52,C 31,C 9) -0.12 -0.000039 0.17 0.06 204. D(C 8,C 54,C 33,C 7) 0.01 0.000030 -0.00 0.00 205. D(C 33,C 54,C 32,C 53) 0.13 0.000036 -0.17 -0.04 206. D(C 7,C 55,C 34,C 6) 0.02 0.000041 -0.02 -0.00 207. D(C 34,C 55,C 33,C 54) 0.21 0.000060 -0.27 -0.06 208. D(C 6,C 56,C 5,C 57) 0.11 0.000029 -0.15 -0.04 209. D(C 4,C 58,C 3,C 59) 0.02 0.000003 -0.02 -0.01 210. D(C 3,C 59,C 38,C 2) -0.00 -0.000017 0.01 0.00 211. D(C 38,C 59,C 3,C 37) -0.01 -0.000009 0.01 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.196 %) Internal coordinates : 0.000 s ( 0.477 %) B/P matrices and projection : 0.008 s (50.454 %) Hessian update/contruction : 0.001 s ( 5.133 %) Making the step : 0.004 s (25.096 %) Converting the step to Cartesian: 0.001 s ( 4.826 %) Storing new data : 0.000 s ( 0.248 %) Checking convergence : 0.000 s ( 0.857 %) Final printing : 0.002 s (12.705 %) Total time : 0.015 s Time for energy+gradient : 87.237 s Time for complete geometry iter : 99.347 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.348567 2.516973 0.004973 C 11.003934 6.086308 -0.002594 C 8.669578 9.102229 -0.008710 C 5.545440 11.289520 -0.011412 C 1.906657 12.428571 -0.010029 C -1.906934 12.427773 -0.005353 C -5.545489 11.287918 0.000699 C -8.669773 9.101098 0.006812 C -11.003591 6.084954 0.010953 C -12.348195 2.515581 0.011192 C -12.396733 -2.552382 0.004822 C -11.083936 -6.129959 -0.002211 C -8.722243 -9.122847 -0.008055 C -5.556813 -11.248216 -0.010874 C -1.904242 -12.346576 -0.010027 C 1.909457 -12.354864 -0.006041 C 5.563549 -11.262046 -0.000148 C 8.724484 -9.130539 0.006551 C 11.077962 -6.130876 0.011483 C 12.389923 -2.551589 0.011960 C 12.019076 3.749486 0.002395 C 12.573816 -1.289138 0.010960 C 11.638451 -4.985456 0.012220 C 9.613599 -8.215523 0.008521 C 6.687926 -10.660862 0.002049 C 3.162067 -12.112208 -0.004241 C -0.635693 -12.472669 -0.009007 C -4.377264 -11.734328 -0.010991 C -7.741426 -9.937363 -0.009406 C -10.405384 -7.210019 -0.004443 C -12.085028 -3.788291 0.002447 C -12.553167 1.257114 0.010279 C -11.569272 4.941391 0.011525 C -9.546473 8.175025 0.008505 C -6.659193 10.665864 0.002777 C -3.156404 12.172437 -0.003423 C 0.637599 12.556933 -0.008769 C 4.373793 11.793106 -0.011392 C 7.704026 9.935905 -0.010064 C 10.327965 7.167500 -0.004956 C 9.546313 8.176159 -0.007001 C 11.569866 4.942875 -0.000135 C 12.551925 1.258170 0.007333 C 12.076922 -3.787602 0.012377 C 10.400208 -7.211610 0.010170 C 7.746719 -9.948744 0.004293 C 4.383712 -11.747537 -0.002252 C 0.640286 -12.474781 -0.007633 C -3.156270 -12.101016 -0.010696 C -6.681705 -10.647955 -0.010347 C -9.612691 -8.209184 -0.006391 C -11.647161 -4.985942 0.000093 C -12.578744 -1.289654 0.006992 C -12.018035 3.747925 0.011602 C -10.327949 7.166305 0.009893 C -7.704173 9.934618 0.004824 C -4.373885 11.791619 -0.001374 C -0.637932 12.556656 -0.007142 C 3.156215 12.173675 -0.010909 C 6.659087 10.667305 -0.010966 C -12.631566 -0.015982 0.008879 C 12.628242 -0.015236 0.009414 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.335410 4.756391 0.009397 1 C 6.0000 0 12.011 20.794423 11.501455 -0.004903 2 C 6.0000 0 12.011 16.383127 17.200719 -0.016460 3 C 6.0000 0 12.011 10.479362 21.334100 -0.021565 4 C 6.0000 0 12.011 3.603059 23.486595 -0.018952 5 C 6.0000 0 12.011 -3.603583 23.485088 -0.010117 6 C 6.0000 0 12.011 -10.479455 21.331074 0.001322 7 C 6.0000 0 12.011 -16.383497 17.198582 0.012873 8 C 6.0000 0 12.011 -20.793774 11.498897 0.020698 9 C 6.0000 0 12.011 -23.334706 4.753759 0.021149 10 C 6.0000 0 12.011 -23.426430 -4.823303 0.009112 11 C 6.0000 0 12.011 -20.945603 -11.583943 -0.004178 12 C 6.0000 0 12.011 -16.482651 -17.239682 -0.015222 13 C 6.0000 0 12.011 -10.500854 -21.256048 -0.020548 14 C 6.0000 0 12.011 -3.598496 -23.331648 -0.018949 15 C 6.0000 0 12.011 3.608352 -23.347310 -0.011416 16 C 6.0000 0 12.011 10.513583 -21.282183 -0.000280 17 C 6.0000 0 12.011 16.486885 -17.254218 0.012379 18 C 6.0000 0 12.011 20.934315 -11.585677 0.021700 19 C 6.0000 0 12.011 23.413561 -4.821804 0.022600 20 C 6.0000 0 12.011 22.712763 7.085501 0.004525 21 C 6.0000 0 12.011 23.761069 -2.436117 0.020712 22 C 6.0000 0 12.011 21.993484 -9.421146 0.023092 23 C 6.0000 0 12.011 18.167070 -15.525089 0.016102 24 C 6.0000 0 12.011 12.638348 -20.146110 0.003872 25 C 6.0000 0 12.011 5.975440 -22.888756 -0.008014 26 C 6.0000 0 12.011 -1.201286 -23.569929 -0.017021 27 C 6.0000 0 12.011 -8.271830 -22.174665 -0.020769 28 C 6.0000 0 12.011 -14.629174 -18.778895 -0.017774 29 C 6.0000 0 12.011 -19.663326 -13.624961 -0.008397 30 C 6.0000 0 12.011 -22.837394 -7.158833 0.004624 31 C 6.0000 0 12.011 -23.722047 2.375602 0.019424 32 C 6.0000 0 12.011 -21.862756 9.337876 0.021780 33 C 6.0000 0 12.011 -18.040219 15.448558 0.016072 34 C 6.0000 0 12.011 -12.584051 20.155562 0.005248 35 C 6.0000 0 12.011 -5.964740 23.002573 -0.006469 36 C 6.0000 0 12.011 1.204887 23.729164 -0.016572 37 C 6.0000 0 12.011 8.265271 22.285740 -0.021528 38 C 6.0000 0 12.011 14.558500 18.776140 -0.019018 39 C 6.0000 0 12.011 19.517026 13.544613 -0.009366 40 C 6.0000 0 12.011 18.039918 15.450702 -0.013229 41 C 6.0000 0 12.011 21.863877 9.340680 -0.000255 42 C 6.0000 0 12.011 23.719702 2.377596 0.013857 43 C 6.0000 0 12.011 22.822076 -7.157530 0.023389 44 C 6.0000 0 12.011 19.653545 -13.627969 0.019218 45 C 6.0000 0 12.011 14.639177 -18.800402 0.008114 46 C 6.0000 0 12.011 8.284015 -22.199627 -0.004255 47 C 6.0000 0 12.011 1.209966 -23.573920 -0.014424 48 C 6.0000 0 12.011 -5.964485 -22.867607 -0.020212 49 C 6.0000 0 12.011 -12.626593 -20.121718 -0.019552 50 C 6.0000 0 12.011 -18.165354 -15.513109 -0.012078 51 C 6.0000 0 12.011 -22.009945 -9.422064 0.000176 52 C 6.0000 0 12.011 -23.770381 -2.437093 0.013214 53 C 6.0000 0 12.011 -22.710795 7.082552 0.021925 54 C 6.0000 0 12.011 -19.516995 13.542354 0.018696 55 C 6.0000 0 12.011 -14.558778 18.773707 0.009116 56 C 6.0000 0 12.011 -8.265445 22.282931 -0.002596 57 C 6.0000 0 12.011 -1.205516 23.728642 -0.013497 58 C 6.0000 0 12.011 5.964382 23.004912 -0.020615 59 C 6.0000 0 12.011 12.583850 20.158285 -0.020723 60 C 6.0000 0 12.011 -23.870201 -0.030202 0.016778 61 C 6.0000 0 12.011 23.863918 -0.028791 0.017790 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.814215753864 0.00000000 0.00000000 C 2 1 0 3.813795636698 162.90203278 0.00000000 C 3 2 1 3.813723528217 162.73708683 0.07098395 C 4 3 2 3.812896465253 162.38475126 0.00000000 C 5 4 3 3.813593659480 162.60622192 359.96908802 C 6 5 4 3.812924118624 162.61770638 359.92533692 C 7 6 5 3.813577315686 162.40448364 359.96157988 C 8 7 6 3.813639259509 162.72163882 359.92549846 C 9 8 7 3.814234323342 162.90975836 359.91907068 C 10 9 8 5.068199485850 159.90691103 0.00000000 C 11 10 9 3.810845335344 159.30057993 0.09871365 C 12 11 10 3.812480120159 161.87367702 0.11684963 C 13 12 11 3.812761890757 162.15562994 0.06296908 C 14 13 12 3.814140344496 162.85776342 0.02547287 C 15 14 13 3.813710593482 163.38795175 0.00000000 C 16 15 14 3.814009642423 163.22528899 359.95186590 C 17 16 15 3.812463522261 162.65731025 359.96803013 C 18 17 16 3.812723700275 162.10995834 359.90401716 C 19 18 17 3.812156642265 162.01284658 359.89299289 C 1 2 3 1.275796871226 5.67525337 180.02999450 C 20 19 18 1.275774495266 168.15748175 359.96510223 C 19 18 17 1.275200321326 167.95674811 359.90925459 C 18 17 16 1.275846342727 168.17043149 359.92549466 C 17 16 15 1.275010293065 168.51759224 359.97385860 C 16 15 14 1.275897632850 168.91191165 359.95860611 C 15 14 13 1.274800623540 168.93997429 0.00000000 C 14 13 12 1.275789913520 168.51866100 0.02716628 C 13 12 11 1.274928329811 167.98483173 0.04939993 C 12 11 10 1.275526156534 168.01146097 0.09133269 C 11 10 9 1.274612822369 165.29607290 0.06105412 C 10 9 8 1.275050093895 168.60901830 359.97446406 C 9 8 7 1.275825994741 168.58813021 359.93095953 C 8 7 6 1.275231647356 168.42103567 359.94201669 C 7 6 5 1.275653862252 168.20896971 359.96561678 C 6 5 4 1.275294747223 168.46230600 359.93472646 C 5 4 3 1.275534228784 168.39389388 0.00000000 C 4 3 2 1.275286300121 168.26160853 0.00000000 C 3 2 1 1.275660049394 168.54824426 0.05940792 C 2 1 21 1.275114536008 168.62840455 179.99984138 C 3 2 1 1.275253877651 5.69223587 180.05946473 C 21 1 22 1.275137084737 174.33990079 0.13259355 C 1 2 3 1.275126291749 168.53451168 0.08392827 C 20 19 18 1.275028312931 5.91958018 179.96718827 C 24 18 25 1.275381213075 173.90268926 359.95879835 C 18 17 16 1.274946543968 5.93009216 179.98731329 C 26 16 27 1.274914212299 174.34275652 0.00000000 C 16 15 14 1.274824525176 5.52206698 179.96781683 C 28 14 29 1.274867616154 174.31865313 0.00000000 C 14 13 12 1.275028685604 5.79356414 180.02784210 C 30 12 31 1.275420016855 173.71232698 0.07439246 C 12 11 10 1.275148308398 6.06136040 180.09144518 C 11 10 9 1.275779855538 8.75093630 180.03437854 C 33 9 34 1.275048625925 174.28702690 359.97661626 C 9 8 7 1.275073899053 5.73415173 179.96611751 C 35 7 36 1.275424989629 174.20214256 0.00000000 C 7 6 5 1.275293847147 5.86977639 179.97055576 C 6 5 4 1.275531327416 5.78724724 179.94897523 C 5 4 3 1.275291292496 5.85224872 179.98551085 C 39 3 41 1.275478002984 174.18184088 0.03431453 C 53 11 31 1.274767895077 174.17266435 0.02550428 C 22 20 44 1.275065204447 174.15872150 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.207823190491 0.00000000 0.00000000 C 2 1 0 7.207029284103 162.90203278 0.00000000 C 3 2 1 7.206893018822 162.73708683 0.07098395 C 4 3 2 7.205330096325 162.38475126 0.00000000 C 5 4 3 7.206647602475 162.60622192 359.96908802 C 6 5 4 7.205382353622 162.61770638 359.92533692 C 7 6 5 7.206616717182 162.40448364 359.96157988 C 8 7 6 7.206733774042 162.72163882 359.92549846 C 9 8 7 7.207858281718 162.90975836 359.91907068 C 10 9 8 9.577509020337 159.90691103 0.00000000 C 11 10 9 7.201454022531 159.30057993 0.09871365 C 12 11 10 7.204543318120 161.87367702 0.11684963 C 13 12 11 7.205075787383 162.15562994 0.06296908 C 14 13 12 7.207680687437 162.85776342 0.02547287 C 15 14 13 7.206868575715 163.38795175 0.00000000 C 16 15 14 7.207433696314 163.22528899 359.95186590 C 17 16 15 7.204511952638 162.65731025 359.96803013 C 18 17 16 7.205003617831 162.10995834 359.90401716 C 19 18 17 7.203932033490 162.01284658 359.89299289 C 1 2 3 2.410906689131 5.67525337 180.02999450 C 20 19 18 2.410864404695 168.15748175 359.96510223 C 19 18 17 2.409779373195 167.95674811 359.90925459 C 18 17 16 2.411000176720 168.17043149 359.92549466 C 17 16 15 2.409420271823 168.51759224 359.97385860 C 16 15 14 2.411097101004 168.91191165 359.95860611 C 15 14 13 2.409024053842 168.93997429 0.00000000 C 14 13 12 2.410893540971 168.51866100 0.02716628 C 13 12 11 2.409265383720 167.98483173 0.04939993 C 12 11 10 2.410395112502 168.01146097 0.09133269 C 11 10 9 2.408669161063 165.29607290 0.06105412 C 10 9 8 2.409495484491 168.60901830 359.97446406 C 9 8 7 2.410961724599 168.58813021 359.93095953 C 8 7 6 2.409838570813 168.42103567 359.94201669 C 7 6 5 2.410636441335 168.20896971 359.96561678 C 6 5 4 2.409957812280 168.46230600 359.93472646 C 5 4 3 2.410410366844 168.39389388 0.00000000 C 4 3 2 2.409941849570 168.26160853 0.00000000 C 3 2 1 2.410648133340 168.54824426 0.05940792 C 2 1 21 2.409617262438 168.62840455 179.99984138 C 3 2 1 2.409880579982 5.69223587 180.05946473 C 21 1 22 2.409659873360 174.33990079 0.13259355 C 1 2 3 2.409639477567 168.53451168 0.08392827 C 20 19 18 2.409454324435 5.91958018 179.96718827 C 24 18 25 2.410121209059 173.90268926 359.95879835 C 18 17 16 2.409299803488 5.93009216 179.98731329 C 26 16 27 2.409238705489 174.34275652 0.00000000 C 16 15 14 2.409069221389 5.52206698 179.96781683 C 28 14 29 2.409150651536 174.31865313 0.00000000 C 14 13 12 2.409455028685 5.79356414 180.02784210 C 30 12 31 2.410194537576 173.71232698 0.07439246 C 12 11 10 2.409681083004 6.06136040 180.09144518 C 11 10 9 2.410874534140 8.75093630 180.03437854 C 33 9 34 2.409492710430 174.28702690 359.97661626 C 9 8 7 2.409540469722 5.73415173 179.96611751 C 35 7 36 2.410203934759 174.20214256 0.00000000 C 7 6 5 2.409956111383 5.86977639 179.97055576 C 6 5 4 2.410404884054 5.78724724 179.94897523 C 5 4 3 2.409951283791 5.85224872 179.98551085 C 39 3 41 2.410304115481 174.18184088 0.03431453 C 53 11 31 2.408962206010 174.17266435 0.02550428 C 22 20 44 2.409524039297 174.15872150 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69508 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.655123964803 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.790e-10 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.834 sec Total time needed ... 1.048 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 ... 1.0000e-11 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 ... 375864 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 4.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 9.8 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.3957171753831972 0.00e+00 2.93e-04 7.05e-04 9.68e-03 0.700 2.0 Warning: op=0 Small HOMO/LUMO gap ( 0.026) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3970110359264254 -1.29e-03 2.53e-04 5.60e-04 6.83e-03 0.700 2.8 ***Turning on AO-DIIS*** 3 -2360.3979354920516016 -9.24e-04 1.77e-04 3.85e-04 4.78e-03 0.700 1.9 4 -2360.3985830748474655 -6.48e-04 4.12e-04 9.33e-04 3.35e-03 0.000 2.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.4000955617361797 -1.51e-03 1.39e-05 4.02e-05 1.41e-05 2.6 *** Restarting incremental Fock matrix formation *** 6 -2360.4000957460762038 -1.84e-07 1.42e-05 2.53e-05 2.53e-05 1.6 7 -2360.4000958719993832 -1.26e-07 3.30e-05 4.06e-05 1.86e-05 1.5 8 -2360.4000957508847023 1.21e-07 2.02e-05 4.32e-05 5.96e-05 1.6 9 -2360.4000959959025749 -2.45e-07 9.18e-06 2.49e-05 4.80e-06 1.7 10 -2360.4000959307181802 6.52e-08 4.10e-06 1.50e-05 1.12e-05 1.7 11 -2360.4000959534719186 -2.28e-08 2.89e-06 9.55e-06 3.13e-06 2.3 12 -2360.4000959676427556 -1.42e-08 2.00e-06 6.14e-06 6.29e-06 1.9 13 -2360.4000959552063250 1.24e-08 3.66e-06 1.19e-05 1.50e-06 2.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40009594614412 Eh -64229.75199 eV Components: Nuclear Repulsion : 3936.65512396480290 Eh 107121.83189 eV Electronic Energy : -6297.05521991094702 Eh -171351.58388 eV One Electron Energy: -10994.25410769502741 Eh -299168.86372 eV Two Electron Energy: 4697.19888778408040 Eh 127817.27984 eV Virial components: Potential Energy : -4711.05473092786542 Eh -128194.31650 eV Kinetic Energy : 2350.65463498172130 Eh 63964.56451 eV Virial Ratio : 2.00414584976431 DFT components: N(Alpha) : 185.999999462764 electrons N(Beta) : 185.999999462764 electrons N(Total) : 371.999998925529 electrons E(X) : -321.815836049368 Eh E(C) : -12.136703471325 Eh E(XC) : -333.952539520694 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.2436e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1867e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.6640e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4082e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4982e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3270e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 35 sec Finished LeanSCF after 36.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 66.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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: 68.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023692386 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225768 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420562563447 ------------------------- -------------------- ************************************************************ * 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 : 0.000018871 0.000004034 0.000000028 2 C : 0.000016691 0.000009323 -0.000000024 3 C : 0.000013341 0.000013970 -0.000000058 4 C : 0.000008693 0.000017666 -0.000000069 5 C : 0.000002921 0.000019239 -0.000000056 6 C : -0.000002925 0.000019224 -0.000000024 7 C : -0.000008681 0.000017649 -0.000000000 8 C : -0.000013351 0.000013984 0.000000034 9 C : -0.000016684 0.000009311 0.000000067 10 C : -0.000018780 0.000004032 0.000000076 11 C : -0.000019532 -0.000003863 0.000000028 12 C : -0.000017695 -0.000009894 -0.000000020 13 C : -0.000013535 -0.000014676 -0.000000051 14 C : -0.000008167 -0.000017334 -0.000000062 15 C : -0.000002710 -0.000018355 -0.000000053 16 C : 0.000002676 -0.000018545 -0.000000033 17 C : 0.000008269 -0.000017536 -0.000000013 18 C : 0.000013615 -0.000014656 0.000000031 19 C : 0.000017588 -0.000009780 0.000000077 20 C : 0.000019419 -0.000003863 0.000000087 21 C : 0.000018244 0.000005859 0.000000005 22 C : 0.000019586 -0.000001840 0.000000081 23 C : 0.000018413 -0.000007855 0.000000085 24 C : 0.000015192 -0.000013264 0.000000047 25 C : 0.000010119 -0.000016786 -0.000000003 26 C : 0.000004532 -0.000018401 -0.000000027 27 C : -0.000000927 -0.000018537 -0.000000048 28 C : -0.000006346 -0.000017863 -0.000000061 29 C : -0.000011793 -0.000015758 -0.000000058 30 C : -0.000016619 -0.000011765 -0.000000034 31 C : -0.000019170 -0.000005918 0.000000008 32 C : -0.000019232 0.000002152 0.000000072 33 C : -0.000017502 0.000007616 0.000000073 34 C : -0.000014589 0.000012499 0.000000046 35 C : -0.000010390 0.000016577 0.000000008 36 C : -0.000004887 0.000018930 -0.000000015 37 C : 0.000000969 0.000019391 -0.000000047 38 C : 0.000006831 0.000018448 -0.000000068 39 C : 0.000011959 0.000015347 -0.000000065 40 C : 0.000015726 0.000010961 -0.000000039 41 C : 0.000014574 0.000012487 -0.000000050 42 C : 0.000017540 0.000007632 -0.000000010 43 C : 0.000019289 0.000002129 0.000000048 44 C : 0.000019005 -0.000005873 0.000000088 45 C : 0.000016495 -0.000011589 0.000000061 46 C : 0.000011945 -0.000015875 0.000000010 47 C : 0.000006402 -0.000018081 -0.000000020 48 C : 0.000000856 -0.000018562 -0.000000039 49 C : -0.000004525 -0.000018198 -0.000000058 50 C : -0.000010000 -0.000016633 -0.000000061 51 C : -0.000015089 -0.000013277 -0.000000043 52 C : -0.000018628 -0.000007967 -0.000000007 53 C : -0.000019629 -0.000001802 0.000000046 54 C : -0.000018157 0.000005842 0.000000076 55 C : -0.000015740 0.000010963 0.000000056 56 C : -0.000011958 0.000015355 0.000000019 57 C : -0.000006823 0.000018427 -0.000000007 58 C : -0.000000976 0.000019386 -0.000000033 59 C : 0.000004889 0.000018951 -0.000000062 60 C : 0.000010397 0.000016580 -0.000000069 61 C : -0.000019573 0.000000213 0.000000063 62 C : 0.000019570 0.000000168 0.000000069 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 ... 0.0001534459 RMS gradient ... 0.0000112512 MAX gradient ... 0.0000196294 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000074919 -0.000108232 0.000003019 2 C : -0.000052268 0.000052790 0.000004232 3 C : -0.000161405 0.000186344 0.000001776 4 C : 0.000112299 0.000032344 -0.000000341 5 C : -0.000234231 -0.000035619 -0.000000929 6 C : 0.000240126 -0.000035872 0.000001380 7 C : -0.000150169 0.000004292 0.000000599 8 C : 0.000209380 0.000224984 0.000004469 9 C : 0.000071221 0.000078392 0.000002931 10 C : -0.000062551 -0.000186815 -0.000000168 11 C : 0.000161372 -0.000619581 0.000000477 12 C : 0.000285265 -0.000156259 0.000003557 13 C : 0.000180235 -0.000287684 0.000002081 14 C : 0.000064486 0.000014049 0.000000116 15 C : 0.000311092 0.000126637 -0.000000231 16 C : -0.000257041 0.000014086 0.000001035 17 C : -0.000041694 0.000011826 -0.000000024 18 C : -0.000255789 -0.000119906 0.000005963 19 C : -0.000067099 -0.000154705 0.000004433 20 C : -0.000008695 -0.000101969 0.000000256 21 C : -0.000078210 0.000081906 -0.000005627 22 C : -0.000018114 0.000098014 0.000001229 23 C : 0.000124608 0.000306488 0.000001389 24 C : -0.000108445 -0.000296191 -0.000000672 25 C : -0.000271642 -0.000110939 -0.000001624 26 C : 0.000121666 0.000022857 -0.000001978 27 C : -0.000378001 -0.000058952 -0.000002169 28 C : 0.000077934 -0.000051150 -0.000000649 29 C : -0.000366063 0.000268214 -0.000001855 30 C : -0.000625803 0.000409407 -0.000002645 31 C : 0.000163258 -0.000158909 -0.000004892 32 C : 0.000035223 -0.000339613 0.000001171 33 C : -0.000082233 -0.000124731 0.000001046 34 C : 0.000224255 0.000155358 -0.000000855 35 C : 0.000381961 0.000196266 -0.000001470 36 C : -0.000068878 -0.000023647 -0.000002304 37 C : 0.000515980 0.000005970 -0.000003578 38 C : -0.000026646 0.000047934 -0.000001160 39 C : 0.000461826 -0.000300364 -0.000001504 40 C : 0.000337114 -0.000353752 -0.000002913 41 C : -0.000260095 0.000203947 -0.000001877 42 C : 0.000028748 -0.000052889 0.000000561 43 C : -0.000041426 -0.000109165 -0.000003626 44 C : -0.000095570 -0.000151968 -0.000000718 45 C : 0.000252380 0.000404255 -0.000003864 46 C : 0.000427586 0.000199269 -0.000005199 47 C : -0.000015949 -0.000029915 0.000001466 48 C : 0.000328843 0.000067738 0.000002011 49 C : -0.000205559 0.000018415 0.000000813 50 C : 0.000196129 -0.000082611 -0.000000491 51 C : 0.000360169 -0.000109666 -0.000001321 52 C : -0.000381629 0.000766948 0.000002021 53 C : 0.000037626 0.000443546 -0.000001330 54 C : 0.000138166 0.000160167 -0.000000699 55 C : -0.000305851 -0.000318390 -0.000002284 56 C : -0.000468224 -0.000316757 -0.000003795 57 C : 0.000054246 0.000056915 0.000001483 58 C : -0.000519263 0.000007552 0.000003575 59 C : 0.000045773 -0.000016685 0.000001568 60 C : -0.000417830 0.000222683 -0.000000372 61 C : -0.000013765 -0.000081659 0.000003418 62 C : 0.000016251 0.000005001 0.000005090 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000006200 -0.0000012188 0.0000040591 Norm of the Cartesian gradient ... 0.0026052593 RMS gradient ... 0.0001910269 MAX gradient ... 0.0007669481 ------- TIMINGS ------- Total SCF gradient time .... 1.323 sec Densities .... 0.044 sec ( 3.3%) One electron gradient .... 0.087 sec ( 6.6%) RI-J Coulomb gradient .... 0.401 sec ( 30.3%) XC gradient .... 0.666 sec ( 50.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420562563 Eh Current gradient norm .... 0.002605259 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 .... 0.999649640 Lowest eigenvalues of augmented Hessian: -0.000007247 0.003009304 0.007346538 0.009999854 0.009999994 Length of the computed step .... 0.026478057 The final length of the internal step .... 0.026478057 Converting the step to Cartesian space: Initial RMS(Int)= 0.0018228246 Transforming coordinates: Iter 0: RMS(Cart)= 0.0039505795 RMS(Int)= 0.0018220322 Iter 5: RMS(Cart)= 0.0000002925 RMS(Int)= 0.0000000454 done Storing new coordinates .... done The predicted energy change is .... -0.000003626 Previously predicted energy change .... -0.000004879 Actually observed energy change .... -0.000006434 Ratio of predicted to observed change .... 1.318760275 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000064342 0.0000050000 NO RMS gradient 0.0001225801 0.0001000000 NO MAX gradient 0.0007082090 0.0003000000 NO RMS step 0.0018228246 0.0020000000 YES MAX step 0.0107259203 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0057 Max(Angles) 0.07 Max(Dihed) 0.03 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 3,C 0) 11.1014 0.000047 -0.0028 11.0986 2. B(C 6,C 0) 19.9280 0.000045 -0.0026 19.9254 3. B(C 6,C 3) 11.0909 0.000030 -0.0020 11.0889 4. B(C 9,C 3) 19.9290 0.000030 -0.0018 19.9272 5. B(C 9,C 6) 11.1009 0.000039 -0.0022 11.0987 6. B(C 9,C 0) 24.6968 -0.000019 0.0016 24.6983 7. B(C 20,C 0) 1.2758 0.000004 -0.0000 1.2758 8. B(C 21,C 19) 1.2758 -0.000001 -0.0000 1.2758 9. B(C 22,C 18) 1.2752 0.000052 0.0000 1.2752 10. B(C 23,C 3) 19.9248 0.000031 -0.0037 19.9211 11. B(C 23,C 6) 24.7019 0.000031 -0.0047 24.6972 12. B(C 23,C 17) 1.2758 0.000058 -0.0001 1.2758 13. B(C 23,C 9) 24.4433 -0.000045 -0.0002 24.4432 14. B(C 23,C 0) 11.0755 -0.000028 0.0013 11.0768 15. B(C 24,C 16) 1.2750 -0.000036 0.0001 1.2751 16. B(C 25,C 15) 1.2759 0.000029 0.0000 1.2759 17. B(C 26,C 23) 11.0983 -0.000001 -0.0003 11.0980 18. B(C 26,C 0) 19.8313 -0.000040 0.0042 19.8355 19. B(C 26,C 3) 24.5530 0.000000 0.0009 24.5538 20. B(C 26,C 6) 24.2626 -0.000012 0.0009 24.2634 21. B(C 26,C 14) 1.2748 -0.000252 0.0001 1.2750 22. B(C 26,C 9) 19.0218 -0.000095 0.0052 19.0271 23. B(C 27,C 13) 1.2758 -0.000073 0.0000 1.2758 24. B(C 28,C 12) 1.2749 -0.000270 0.0002 1.2751 25. B(C 29,C 23) 20.0442 0.000031 -0.0057 20.0385 26. B(C 29,C 3) 24.4267 -0.000001 -0.0043 24.4224 27. B(C 29,C 11) 1.2755 -0.000138 0.0002 1.2757 28. B(C 29,C 26) 11.0970 0.000026 -0.0018 11.0952 29. B(C 29,C 0) 24.7458 -0.000009 -0.0020 24.7438 30. B(C 29,C 9) 9.9178 -0.000128 0.0036 9.9214 31. B(C 29,C 6) 19.1257 -0.000038 -0.0024 19.1233 32. B(C 30,C 10) 1.2746 -0.000503 0.0004 1.2750 33. B(C 31,C 9) 1.2751 0.000101 0.0000 1.2751 34. B(C 32,C 8) 1.2758 0.000011 0.0001 1.2759 35. B(C 33,C 7) 1.2752 0.000085 -0.0002 1.2750 36. B(C 34,C 6) 1.2757 -0.000088 0.0001 1.2758 37. B(C 35,C 5) 1.2753 -0.000004 -0.0000 1.2753 38. B(C 36,C 4) 1.2755 -0.000233 0.0001 1.2756 39. B(C 37,C 3) 1.2753 -0.000017 -0.0001 1.2752 40. B(C 38,C 2) 1.2757 -0.000197 0.0001 1.2758 41. B(C 39,C 1) 1.2751 -0.000110 -0.0000 1.2751 42. B(C 40,C 39) 1.2761 0.000375 0.0000 1.2761 43. B(C 40,C 2) 1.2753 0.000051 -0.0002 1.2751 44. B(C 41,C 20) 1.2751 -0.000097 -0.0001 1.2750 45. B(C 41,C 1) 1.2758 -0.000038 0.0001 1.2759 46. B(C 42,C 0) 1.2751 -0.000000 -0.0000 1.2751 47. B(C 43,C 22) 1.2756 -0.000277 0.0000 1.2756 48. B(C 43,C 19) 1.2750 -0.000103 0.0001 1.2751 49. B(C 44,C 23) 1.2754 0.000360 0.0000 1.2754 50. B(C 44,C 18) 1.2757 -0.000116 0.0000 1.2757 51. B(C 45,C 24) 1.2760 0.000252 -0.0003 1.2757 52. B(C 45,C 17) 1.2749 -0.000211 0.0002 1.2751 53. B(C 46,C 25) 1.2749 -0.000096 0.0000 1.2749 54. B(C 46,C 16) 1.2758 -0.000070 0.0000 1.2758 55. B(C 47,C 26) 1.2760 0.000104 -0.0002 1.2758 56. B(C 47,C 15) 1.2748 -0.000224 0.0001 1.2750 57. B(C 48,C 27) 1.2749 -0.000165 -0.0000 1.2748 58. B(C 48,C 14) 1.2759 0.000041 0.0000 1.2759 59. B(C 49,C 28) 1.2759 0.000189 -0.0002 1.2757 60. B(C 49,C 13) 1.2750 -0.000020 0.0001 1.2751 61. B(C 50,C 29) 1.2754 0.000376 0.0000 1.2755 62. B(C 50,C 12) 1.2758 0.000060 -0.0001 1.2757 63. B(C 51,C 30) 1.2752 -0.000708 0.0003 1.2755 64. B(C 51,C 11) 1.2751 0.000145 0.0001 1.2753 65. B(C 52,C 10) 1.2758 0.000138 -0.0000 1.2758 66. B(C 53,C 32) 1.2750 -0.000136 -0.0001 1.2750 67. B(C 53,C 9) 1.2758 0.000056 0.0000 1.2758 68. B(C 54,C 33) 1.2760 0.000348 0.0000 1.2761 69. B(C 54,C 8) 1.2751 -0.000091 -0.0000 1.2751 70. B(C 55,C 34) 1.2754 0.000341 -0.0003 1.2751 71. B(C 55,C 7) 1.2756 -0.000224 0.0001 1.2757 72. B(C 56,C 35) 1.2757 -0.000080 0.0000 1.2757 73. B(C 56,C 6) 1.2753 -0.000010 -0.0001 1.2752 74. B(C 57,C 36) 1.2755 0.000281 -0.0003 1.2752 75. B(C 57,C 5) 1.2755 -0.000236 0.0001 1.2756 76. B(C 58,C 37) 1.2757 -0.000058 0.0000 1.2757 77. B(C 58,C 4) 1.2753 -0.000006 -0.0000 1.2753 78. B(C 59,C 38) 1.2755 0.000354 -0.0003 1.2751 79. B(C 59,C 3) 1.2757 -0.000119 0.0001 1.2758 80. B(C 60,C 52) 1.2748 -0.000304 0.0003 1.2751 81. B(C 60,C 31) 1.2755 -0.000227 0.0003 1.2758 82. B(C 61,C 42) 1.2757 -0.000103 0.0001 1.2758 83. B(C 61,C 21) 1.2751 -0.000098 0.0001 1.2751 84. A(C 20,C 0,C 42) 174.21 -0.000053 0.03 174.24 85. L(C 39,C 1,C 41,C 20, 1) 174.32 -0.000017 -0.04 174.28 86. L(C 39,C 1,C 41,C 20, 2) 180.00 0.000001 -0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000002 -0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.24 -0.000036 -0.01 174.23 89. A(C 37,C 3,C 59) 174.07 -0.000023 0.06 174.13 90. A(C 36,C 4,C 58) 174.25 0.000088 -0.04 174.20 91. A(C 35,C 5,C 57) 174.25 0.000084 -0.05 174.20 92. A(C 34,C 6,C 56) 174.08 -0.000041 0.06 174.14 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000001 -0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.23 -0.000001 0.00 174.23 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000003 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.32 -0.000048 -0.04 174.29 97. A(C 31,C 9,C 53) 174.25 -0.000224 0.00 174.26 98. A(C 30,C 10,C 52) 174.05 0.000227 0.02 174.07 99. L(C 29,C 11,C 51,C 30, 1) 174.07 0.000040 -0.02 174.05 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000000 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 173.97 -0.000131 0.00 173.97 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000002 -0.00 180.00 103. A(C 27,C 13,C 49) 174.31 0.000074 -0.02 174.29 104. A(C 26,C 14,C 48) 174.58 0.000110 -0.05 174.53 105. A(C 25,C 15,C 47) 174.43 0.000050 -0.02 174.41 106. A(C 24,C 16,C 46) 174.23 0.000050 -0.01 174.23 107. L(C 23,C 17,C 45,C 44, 1) 174.10 0.000017 -0.02 174.08 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000001 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 173.98 -0.000023 0.01 173.99 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000003 0.00 180.00 111. A(C 21,C 19,C 43) 174.08 0.000024 0.01 174.09 112. L(C 0,C 20,C 41,C 1, 1) 174.34 0.000021 -0.03 174.31 113. L(C 0,C 20,C 41,C 1, 2) 180.00 -0.000000 -0.00 180.00 114. A(C 19,C 21,C 61) 174.16 0.000041 0.02 174.18 115. A(C 18,C 22,C 43) 174.03 0.000005 0.02 174.06 116. A(C 17,C 23,C 44) 173.90 -0.000074 0.02 173.92 117. A(C 16,C 24,C 45) 174.21 0.000052 -0.01 174.20 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000005 0.01 180.01 119. L(C 15,C 25,C 46,C 47, 1) 174.34 0.000009 -0.01 174.33 120. L(C 14,C 26,C 47,C 48, 2) 180.00 0.000000 0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.42 -0.000178 0.05 174.47 122. L(C 13,C 27,C 48,C 49, 2) 180.00 -0.000001 -0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.32 0.000001 0.01 174.33 124. A(C 12,C 28,C 49) 174.14 -0.000045 0.01 174.15 125. A(C 11,C 29,C 50) 173.71 -0.000350 0.07 173.78 126. L(C 10,C 30,C 51,C 11, 2) 180.00 -0.000000 0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.07 0.000176 0.01 174.09 128. A(C 9,C 31,C 60) 174.27 0.000002 0.00 174.28 129. A(C 8,C 32,C 53) 174.29 -0.000095 -0.02 174.27 130. A(C 7,C 33,C 54) 174.33 0.000084 -0.05 174.29 131. A(C 6,C 34,C 55) 174.20 0.000026 0.01 174.21 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000005 0.01 180.01 133. L(C 5,C 35,C 56,C 57, 1) 174.18 0.000013 -0.01 174.17 134. L(C 4,C 36,C 57,C 58, 2) 180.00 0.000001 0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.21 0.000014 -0.01 174.20 136. L(C 3,C 37,C 58,C 59, 2) 180.00 0.000000 -0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.10 -0.000048 0.05 174.15 138. A(C 2,C 38,C 59) 174.18 -0.000058 0.03 174.21 139. A(C 1,C 39,C 40) 174.24 -0.000052 -0.01 174.23 140. A(C 2,C 40,C 39) 174.34 0.000059 -0.06 174.28 141. A(C 1,C 41,C 20) 174.29 -0.000012 -0.01 174.28 142. A(C 0,C 42,C 61) 174.25 0.000034 0.01 174.27 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000003 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.11 0.000047 -0.02 174.09 145. A(C 18,C 44,C 23) 174.01 -0.000002 -0.00 174.01 146. A(C 17,C 45,C 24) 174.00 -0.000080 0.04 174.04 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000006 -0.01 179.99 148. L(C 16,C 46,C 25,C 24, 1) 174.25 -0.000008 0.01 174.27 149. L(C 15,C 47,C 26,C 25, 1) 174.51 -0.000007 -0.00 174.50 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000003 0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000003 0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.38 0.000010 -0.01 174.37 153. A(C 13,C 49,C 28) 174.24 0.000061 -0.03 174.21 154. A(C 12,C 50,C 29) 174.16 0.000025 -0.07 174.09 155. A(C 11,C 51,C 30) 173.87 0.000012 0.07 173.94 156. A(C 10,C 52,C 60) 174.17 0.000232 0.02 174.20 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000003 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.39 -0.000065 -0.06 174.33 159. A(C 8,C 54,C 33) 174.23 -0.000050 -0.00 174.23 160. A(C 7,C 55,C 34) 174.18 -0.000026 0.03 174.21 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000006 -0.01 179.99 162. L(C 6,C 56,C 35,C 34, 1) 174.11 -0.000062 0.05 174.15 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000003 0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.21 0.000011 -0.01 174.20 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000004 0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.17 0.000022 -0.00 174.17 167. A(C 3,C 59,C 38) 174.20 0.000014 0.01 174.22 168. L(C 31,C 60,C 52,C 9, 2) 180.00 0.000002 0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.10 0.000069 0.01 174.11 170. L(C 21,C 61,C 42,C 19, 2) 180.00 0.000003 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.12 0.000006 -0.00 174.12 172. D(C 35,C 5,C 4,C 58) -0.06 -0.000020 0.01 -0.05 173. D(C 25,C 15,C 14,C 48) -0.04 -0.000016 -0.00 -0.04 174. D(C 61,C 21,C 19,C 43) 0.01 0.000006 -0.01 -0.00 175. D(C 18,C 22,C 19,C 21) -0.00 0.000002 -0.01 -0.02 176. D(C 45,C 24,C 16,C 46) -0.01 -0.000017 -0.00 -0.01 177. D(C 15,C 25,C 16,C 24) -0.02 -0.000012 -0.01 -0.03 178. D(C 13,C 27,C 14,C 26) -0.01 -0.000003 0.01 -0.00 179. D(C 60,C 31,C 9,C 53) 0.00 0.000005 -0.01 -0.00 180. D(C 8,C 32,C 9,C 31) -0.00 0.000002 -0.02 -0.02 181. D(C 55,C 34,C 6,C 56) -0.01 -0.000016 -0.00 -0.01 182. D(C 5,C 35,C 6,C 34) -0.02 -0.000012 -0.01 -0.03 183. D(C 3,C 37,C 4,C 36) -0.02 -0.000005 0.01 -0.00 184. D(C 2,C 40,C 39,C 1) -0.00 0.000013 -0.00 -0.00 185. D(C 39,C 40,C 38,C 59) 0.02 0.000012 0.02 0.04 186. D(C 1,C 41,C 0,C 42) 0.07 0.000025 -0.02 0.05 187. D(C 20,C 41,C 39,C 40) 0.06 0.000023 -0.00 0.06 188. D(C 0,C 42,C 21,C 19) 0.07 0.000021 -0.03 0.04 189. D(C 61,C 42,C 0,C 20) 0.02 0.000016 -0.01 0.01 190. D(C 18,C 44,C 23,C 17) -0.00 -0.000014 -0.00 -0.00 191. D(C 23,C 44,C 22,C 43) -0.06 -0.000017 -0.00 -0.07 192. D(C 17,C 45,C 24,C 16) -0.00 -0.000017 -0.00 -0.01 193. D(C 24,C 45,C 23,C 44) -0.08 -0.000026 -0.00 -0.08 194. D(C 16,C 46,C 15,C 47) -0.02 -0.000011 0.01 -0.01 195. D(C 14,C 48,C 13,C 49) -0.01 -0.000001 0.00 -0.01 196. D(C 13,C 49,C 28,C 12) 0.00 0.000006 -0.00 -0.00 197. D(C 28,C 49,C 13,C 27) -0.00 0.000003 0.00 0.00 198. D(C 12,C 50,C 29,C 11) -0.00 0.000013 -0.00 -0.00 199. D(C 29,C 50,C 28,C 49) 0.03 0.000013 0.02 0.05 200. D(C 30,C 51,C 29,C 50) 0.05 0.000021 0.01 0.06 201. D(C 11,C 51,C 10,C 52) 0.06 0.000023 -0.01 0.05 202. D(C 60,C 52,C 10,C 30) 0.03 0.000014 -0.01 0.02 203. D(C 10,C 52,C 31,C 9) 0.05 0.000018 -0.02 0.04 204. D(C 8,C 54,C 33,C 7) -0.00 -0.000011 -0.00 -0.00 205. D(C 33,C 54,C 32,C 53) -0.05 -0.000013 -0.01 -0.06 206. D(C 7,C 55,C 34,C 6) -0.00 -0.000016 -0.00 -0.01 207. D(C 34,C 55,C 33,C 54) -0.06 -0.000023 -0.01 -0.08 208. D(C 6,C 56,C 5,C 57) -0.02 -0.000012 0.01 -0.01 209. D(C 4,C 58,C 3,C 59) -0.02 -0.000003 0.01 -0.01 210. D(C 3,C 59,C 38,C 2) -0.00 0.000005 -0.00 -0.00 211. D(C 38,C 59,C 3,C 37) -0.00 0.000001 0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.212 %) Internal coordinates : 0.000 s ( 0.490 %) B/P matrices and projection : 0.008 s (49.983 %) Hessian update/contruction : 0.001 s ( 5.385 %) Making the step : 0.004 s (25.511 %) Converting the step to Cartesian: 0.001 s ( 4.519 %) Storing new data : 0.000 s ( 0.265 %) Checking convergence : 0.000 s ( 0.734 %) Final printing : 0.002 s (12.888 %) Total time : 0.015 s Time for energy+gradient : 92.291 s Time for complete geometry iter : 102.313 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.348753 2.518671 0.007236 C 11.007306 6.089046 0.000455 C 8.671246 9.103223 -0.006236 C 5.544662 11.287021 -0.010482 C 1.906814 12.429046 -0.010886 C -1.906670 12.428474 -0.007658 C -5.544293 11.285707 -0.002154 C -8.670875 9.102028 0.004456 C -11.007189 6.088151 0.009910 C -12.349522 2.518106 0.011832 C -12.392216 -2.550694 0.007308 C -11.079935 -6.129543 0.000544 C -8.721489 -9.125216 -0.006170 C -5.557458 -11.252681 -0.010431 C -1.904877 -12.351195 -0.010899 C 1.909063 -12.357848 -0.007835 C 5.562641 -11.263005 -0.002380 C 8.722644 -9.130013 0.004415 C 11.075186 -6.129554 0.010074 C 12.387409 -2.550175 0.011962 C 12.020882 3.751609 0.005075 C 12.571558 -1.287762 0.011537 C 11.635542 -4.984024 0.011206 C 9.611235 -8.214599 0.006553 C 6.686801 -10.661181 -0.000214 C 3.161581 -12.114508 -0.006238 C -0.636052 -12.476077 -0.010234 C -4.377859 -11.738795 -0.011012 C -7.741085 -9.940530 -0.007998 C -10.402126 -7.210324 -0.001879 C -12.079987 -3.786865 0.005162 C -12.552753 1.259317 0.011467 C -11.572810 4.944485 0.011022 C -9.548794 8.177365 0.006513 C -6.658560 10.664361 -0.000027 C -3.155878 12.171928 -0.006022 C 0.637677 12.557799 -0.010171 C 4.373248 11.790910 -0.011052 C 7.704342 9.935512 -0.008058 C 10.331138 7.170076 -0.001959 C 9.549094 8.178481 -0.004197 C 11.572655 4.945263 0.002808 C 12.551102 1.259705 0.009084 C 12.074366 -3.786272 0.011837 C 10.397651 -7.210485 0.008445 C 7.744839 -9.948421 0.002061 C 4.382987 -11.749011 -0.004394 C 0.639771 -12.478034 -0.009169 C -3.156950 -12.105709 -0.011164 C -6.682211 -10.651965 -0.009423 C -9.611324 -8.211042 -0.004121 C -11.641866 -4.984763 0.002900 C -12.575162 -1.288098 0.009130 C -12.021098 3.750925 0.011663 C -10.330935 7.169104 0.008340 C -7.703956 9.934250 0.002185 C -4.372946 11.789753 -0.004158 C -0.637573 12.557599 -0.009046 C 3.156089 12.172852 -0.011182 C 6.658921 10.665641 -0.009478 C -12.629475 -0.014193 0.010568 C 12.626722 -0.013823 0.010576 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.335761 4.759599 0.013674 1 C 6.0000 0 12.011 20.800794 11.506630 0.000860 2 C 6.0000 0 12.011 16.386280 17.202598 -0.011785 3 C 6.0000 0 12.011 10.477893 21.329378 -0.019809 4 C 6.0000 0 12.011 3.603355 23.487494 -0.020571 5 C 6.0000 0 12.011 -3.603084 23.486412 -0.014471 6 C 6.0000 0 12.011 -10.477196 21.326895 -0.004071 7 C 6.0000 0 12.011 -16.385580 17.200340 0.008421 8 C 6.0000 0 12.011 -20.800572 11.504938 0.018727 9 C 6.0000 0 12.011 -23.337214 4.758531 0.022360 10 C 6.0000 0 12.011 -23.417894 -4.820113 0.013810 11 C 6.0000 0 12.011 -20.938043 -11.583158 0.001029 12 C 6.0000 0 12.011 -16.481225 -17.244160 -0.011660 13 C 6.0000 0 12.011 -10.502073 -21.264486 -0.019712 14 C 6.0000 0 12.011 -3.599695 -23.340375 -0.020596 15 C 6.0000 0 12.011 3.607607 -23.352948 -0.014806 16 C 6.0000 0 12.011 10.511868 -21.283994 -0.004497 17 C 6.0000 0 12.011 16.483408 -17.253225 0.008342 18 C 6.0000 0 12.011 20.929069 -11.583179 0.019037 19 C 6.0000 0 12.011 23.408810 -4.819132 0.022605 20 C 6.0000 0 12.011 22.716175 7.089514 0.009590 21 C 6.0000 0 12.011 23.756801 -2.433517 0.021801 22 C 6.0000 0 12.011 21.987987 -9.418441 0.021177 23 C 6.0000 0 12.011 18.162601 -15.523342 0.012383 24 C 6.0000 0 12.011 12.636222 -20.146713 -0.000404 25 C 6.0000 0 12.011 5.974522 -22.893103 -0.011788 26 C 6.0000 0 12.011 -1.201964 -23.576369 -0.019339 27 C 6.0000 0 12.011 -8.272954 -22.183108 -0.020810 28 C 6.0000 0 12.011 -14.628531 -18.784880 -0.015113 29 C 6.0000 0 12.011 -19.657169 -13.625537 -0.003551 30 C 6.0000 0 12.011 -22.827868 -7.156138 0.009754 31 C 6.0000 0 12.011 -23.721265 2.379764 0.021669 32 C 6.0000 0 12.011 -21.869442 9.343722 0.020829 33 C 6.0000 0 12.011 -18.044605 15.452980 0.012308 34 C 6.0000 0 12.011 -12.582856 20.152721 -0.000052 35 C 6.0000 0 12.011 -5.963744 23.001611 -0.011381 36 C 6.0000 0 12.011 1.205036 23.730801 -0.019221 37 C 6.0000 0 12.011 8.264241 22.281590 -0.020885 38 C 6.0000 0 12.011 14.559096 18.775397 -0.015226 39 C 6.0000 0 12.011 19.523022 13.549479 -0.003701 40 C 6.0000 0 12.011 18.045172 15.455089 -0.007931 41 C 6.0000 0 12.011 21.869149 9.345192 0.005307 42 C 6.0000 0 12.011 23.718146 2.380498 0.017166 43 C 6.0000 0 12.011 22.817246 -7.155017 0.022369 44 C 6.0000 0 12.011 19.648712 -13.625843 0.015959 45 C 6.0000 0 12.011 14.635625 -18.799792 0.003895 46 C 6.0000 0 12.011 8.282644 -22.202413 -0.008303 47 C 6.0000 0 12.011 1.208992 -23.580067 -0.017327 48 C 6.0000 0 12.011 -5.965772 -22.876475 -0.021096 49 C 6.0000 0 12.011 -12.627549 -20.129297 -0.017806 50 C 6.0000 0 12.011 -18.162770 -15.516621 -0.007788 51 C 6.0000 0 12.011 -21.999939 -9.419837 0.005479 52 C 6.0000 0 12.011 -23.763612 -2.434153 0.017254 53 C 6.0000 0 12.011 -22.716584 7.088221 0.022040 54 C 6.0000 0 12.011 -19.522638 13.547644 0.015760 55 C 6.0000 0 12.011 -14.558368 18.773012 0.004129 56 C 6.0000 0 12.011 -8.263671 22.279404 -0.007857 57 C 6.0000 0 12.011 -1.204839 23.730423 -0.017094 58 C 6.0000 0 12.011 5.964143 23.003357 -0.021130 59 C 6.0000 0 12.011 12.583537 20.155140 -0.017910 60 C 6.0000 0 12.011 -23.866248 -0.026822 0.019971 61 C 6.0000 0 12.011 23.861047 -0.026122 0.019986 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.814066362952 0.00000000 0.00000000 C 2 1 0 3.813460722907 162.81546389 0.00000000 C 3 2 1 3.813727274642 162.70934770 0.08871630 C 4 3 2 3.812894728786 162.49567533 0.04877418 C 5 4 3 3.813485128822 162.56274121 0.00000000 C 6 5 4 3.812905569680 162.56834778 359.94698714 C 7 6 5 3.813661230058 162.50888653 359.96648542 C 8 7 6 3.813376859059 162.71369003 359.91663945 C 9 8 7 3.814063912235 162.82381110 359.90360563 C 10 9 8 5.068981869990 159.87622449 359.95660271 C 11 10 9 3.811861513495 159.38055844 0.07074209 C 12 11 10 3.812659356409 161.92404124 0.11124114 C 13 12 11 3.812770349708 162.12929891 0.08578858 C 14 13 12 3.814194597343 162.82204579 0.05311436 C 15 14 13 3.813947119337 163.36121014 0.00000000 C 16 15 14 3.814097557740 163.21847814 359.95268957 C 17 16 15 3.812521128759 162.66234259 359.96775256 C 18 17 16 3.812773419324 162.11783327 359.90844504 C 19 18 17 3.812334000758 162.03456426 359.89868047 C 1 2 3 1.275789582563 5.70018867 180.03239556 C 20 19 18 1.275773037854 168.16589297 359.95966623 C 19 18 17 1.275240546970 167.96770417 359.91404181 C 18 17 16 1.275767131157 168.16735918 359.92894575 C 17 16 15 1.275119809151 168.51901042 359.97307082 C 16 15 14 1.275937478981 168.90554506 359.95949751 C 15 14 13 1.274955585742 168.88244873 0.00000000 C 14 13 12 1.275837261219 168.48001972 0.05318483 C 13 12 11 1.275119895879 167.96006559 0.06088589 C 12 11 10 1.275742063577 168.04304012 0.07971785 C 11 10 9 1.274994261707 165.34223483 0.03791177 C 10 9 8 1.275089722208 168.56494944 359.95849156 C 9 8 7 1.275892658430 168.53319992 359.91824269 C 8 7 6 1.275047675440 168.44590595 359.93565570 C 7 6 5 1.275800529803 168.29499576 359.97009309 C 6 5 4 1.275279381341 168.40328499 359.95453767 C 5 4 3 1.275650587405 168.36415434 0.00000000 C 4 3 2 1.275192263850 168.34229449 0.04926634 C 3 2 1 1.275778777808 168.49768295 0.06428118 C 2 1 21 1.275081575899 168.56663550 179.99975750 C 3 2 1 1.275056511418 5.73322255 180.06444859 C 21 1 22 1.275037794023 174.31021331 0.09906015 C 1 2 3 1.275125088953 168.53887197 0.07351117 C 20 19 18 1.275120388942 5.92189050 179.96903165 C 24 18 25 1.275420443762 173.91971842 359.96051731 C 18 17 16 1.275107560721 5.90960635 179.98861311 C 26 16 27 1.274921143945 174.33501455 0.00000000 C 16 15 14 1.274970669912 5.50902375 179.96862573 C 28 14 29 1.274850282865 174.33023437 0.00000000 C 14 13 12 1.275120235774 5.81044607 180.05151024 C 30 12 31 1.275464612911 173.77681346 0.09201753 C 12 11 10 1.275262360017 6.00794362 180.07990703 C 11 10 9 1.275782540637 8.72723983 180.01720626 C 33 9 34 1.274969314907 174.27004000 359.97108511 C 9 8 7 1.275061231447 5.75188331 179.96152840 C 35 7 36 1.275115349669 174.21457259 0.00000000 C 7 6 5 1.275194200432 5.84261985 179.97453398 C 37 5 38 1.275251267072 174.19817686 0.00000000 C 5 4 3 1.275274111309 5.83939867 179.99696623 C 39 3 41 1.275144931251 174.20955307 0.07194335 C 53 11 31 1.275062727818 174.19668596 0.00000000 C 22 20 44 1.275133169864 174.18020005 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.207540882580 0.00000000 0.00000000 C 2 1 0 7.206396388760 162.81546389 0.00000000 C 3 2 1 7.206900098540 162.70934770 0.08871630 C 4 3 2 7.205326814878 162.49567533 0.04877418 C 5 4 3 7.206442509254 162.56274121 0.00000000 C 6 5 4 7.205347301199 162.56834778 359.94698714 C 7 6 5 7.206775292363 162.50888653 359.96648542 C 8 7 6 7.206237909055 162.71369003 359.91663945 C 9 8 7 7.207536251397 162.82381110 359.90360563 C 10 9 8 9.578987512094 159.87622449 359.95660271 C 11 10 9 7.203374320941 159.38055844 0.07074209 C 12 11 10 7.204882025545 161.92404124 0.11124114 C 13 12 11 7.205091772483 162.12929891 0.08578858 C 14 13 12 7.207783210461 162.82204579 0.05311436 C 15 14 13 7.207315544805 163.36121014 0.00000000 C 16 15 14 7.207599832186 163.21847814 359.95268957 C 17 16 15 7.204620813144 162.66234259 359.96775256 C 18 17 16 7.205097573218 162.11783327 359.90844504 C 19 18 17 7.204267192469 162.03456426 359.89868047 C 1 2 3 2.410892915553 5.70018867 180.03239556 C 20 19 18 2.410861650585 168.16589297 359.95966623 C 19 18 17 2.409855388646 167.96770417 359.91404181 C 18 17 16 2.410850488545 168.16735918 359.92894575 C 17 16 15 2.409627227232 168.51901042 359.97307082 C 16 15 14 2.411172399279 168.90554506 359.95949751 C 15 14 13 2.409316889966 168.88244873 0.00000000 C 14 13 12 2.410983015157 168.48001972 0.05318483 C 13 12 11 2.409627391126 167.96006559 0.06088589 C 12 11 10 2.410803117683 168.04304012 0.07971785 C 11 10 9 2.409389976948 165.34223483 0.03791177 C 10 9 8 2.409570371150 168.56494944 359.95849156 C 9 8 7 2.411087700714 168.53319992 359.91824269 C 8 7 6 2.409490914274 168.44590595 359.93565570 C 7 6 5 2.410913602839 168.29499576 359.97009309 C 6 5 4 2.409928774972 168.40328499 359.95453767 C 5 4 3 2.410630252772 168.36415434 0.00000000 C 4 3 2 2.409764146772 168.34229449 0.04926634 C 3 2 1 2.410872497525 168.49768295 0.06428118 C 2 1 21 2.409554976857 168.56663550 179.99975750 C 3 2 1 2.409507611853 5.73322255 180.06444859 C 21 1 22 2.409472241102 174.31021331 0.09906015 C 1 2 3 2.409637204614 168.53887197 0.07351117 C 20 19 18 2.409628322880 5.92189050 179.96903165 C 24 18 25 2.410195344314 173.91971842 359.96051731 C 18 17 16 2.409604081054 5.90960635 179.98861311 C 26 16 27 2.409251804401 174.33501455 0.00000000 C 16 15 14 2.409345394915 5.50902375 179.96862573 C 28 14 29 2.409117896367 174.33023437 0.00000000 C 14 13 12 2.409628033434 5.81044607 180.05151024 C 30 12 31 2.410278811910 173.77681346 0.09201753 C 12 11 10 2.409896609331 6.00794362 180.07990703 C 11 10 9 2.410879608242 8.72723983 180.01720626 C 33 9 34 2.409342834328 174.27004000 359.97108511 C 9 8 7 2.409516531415 5.75188331 179.96152840 C 35 7 36 2.409618800033 174.21457259 0.00000000 C 7 6 5 2.409767806381 5.84261985 179.97453398 C 37 5 38 2.409875646701 174.19817686 0.00000000 C 5 4 3 2.409918816054 5.83939867 179.99696623 C 39 3 41 2.409674701123 174.20955307 0.07194335 C 53 11 31 2.409519359147 174.19668596 0.00000000 C 22 20 44 2.409652475322 174.18020005 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69504 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.570713146296 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.954e-10 Time for diagonalization ... 0.180 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.225 sec Total time needed ... 0.429 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 ... 1.0000e-11 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 ... 375871 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 10.1 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.4000025775694667 0.00e+00 2.55e-04 6.51e-04 1.77e-04 2.6 *** Restarting incremental Fock matrix formation *** 2 -2360.4000999460722596 -9.74e-05 6.54e-05 1.89e-04 1.77e-04 1.6 3 -2360.4001013276210870 -1.38e-06 5.17e-05 2.16e-04 4.18e-05 1.5 4 -2360.4001008350451229 4.93e-07 2.95e-05 8.23e-05 7.35e-05 2.7 5 -2360.4001016315687593 -7.97e-07 2.00e-05 1.07e-04 1.88e-05 1.6 6 -2360.4001014838477204 1.48e-07 1.47e-05 7.71e-05 3.13e-05 1.7 7 -2360.4001017015107209 -2.18e-07 8.21e-06 2.96e-05 7.35e-06 1.8 8 -2360.4001016815000185 2.00e-08 5.61e-06 2.37e-05 1.16e-05 1.8 9 -2360.4001016905831420 -9.08e-09 4.48e-06 1.32e-05 3.16e-06 1.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40010172040729 Eh -64229.75215 eV Components: Nuclear Repulsion : 3936.57071314629593 Eh 107119.53496 eV Electronic Energy : -6296.97081486670322 Eh -171349.28710 eV One Electron Energy: -10994.08531775210758 Eh -299164.27071 eV Two Electron Energy: 4697.11450288540436 Eh 127814.98361 eV Virial components: Potential Energy : -4711.04898444924856 Eh -128194.16013 eV Kinetic Energy : 2350.64888272884127 Eh 63964.40799 eV Virial Ratio : 2.00414830945753 DFT components: N(Alpha) : 185.999999470749 electrons N(Beta) : 185.999999470749 electrons N(Total) : 371.999998941498 electrons E(X) : -321.814640311982 Eh E(C) : -12.136659214330 Eh E(XC) : -333.951299526312 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.0831e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3217e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.4839e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7722e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.1611e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1017e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 26 sec Finished LeanSCF after 27.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 68.1 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023691806 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225758 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420567768188 ------------------------- -------------------- ************************************************************ * 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 : 0.000018860 0.000004011 0.000000043 2 C : 0.000016778 0.000009362 -0.000000001 3 C : 0.000013340 0.000014008 -0.000000041 4 C : 0.000008640 0.000017564 -0.000000065 5 C : 0.000002945 0.000019284 -0.000000062 6 C : -0.000002949 0.000019277 -0.000000039 7 C : -0.000008634 0.000017550 -0.000000018 8 C : -0.000013335 0.000014005 0.000000021 9 C : -0.000016768 0.000009356 0.000000061 10 C : -0.000018824 0.000004013 0.000000079 11 C : -0.000019445 -0.000003857 0.000000045 12 C : -0.000017659 -0.000009844 0.000000000 13 C : -0.000013573 -0.000014678 -0.000000041 14 C : -0.000008192 -0.000017372 -0.000000064 15 C : -0.000002710 -0.000018394 -0.000000060 16 C : 0.000002684 -0.000018558 -0.000000041 17 C : 0.000008278 -0.000017530 -0.000000022 18 C : 0.000013616 -0.000014647 0.000000020 19 C : 0.000017569 -0.000009765 0.000000065 20 C : 0.000019390 -0.000003862 0.000000081 21 C : 0.000018285 0.000005849 0.000000026 22 C : 0.000019548 -0.000001844 0.000000079 23 C : 0.000018388 -0.000007841 0.000000074 24 C : 0.000015184 -0.000013245 0.000000036 25 C : 0.000010125 -0.000016778 -0.000000013 26 C : 0.000004539 -0.000018412 -0.000000035 27 C : -0.000000921 -0.000018530 -0.000000055 28 C : -0.000006358 -0.000017894 -0.000000065 29 C : -0.000011825 -0.000015771 -0.000000054 30 C : -0.000016604 -0.000011712 -0.000000017 31 C : -0.000019079 -0.000005884 0.000000027 32 C : -0.000019233 0.000002118 0.000000079 33 C : -0.000017594 0.000007635 0.000000070 34 C : -0.000014621 0.000012554 0.000000034 35 C : -0.000010333 0.000016513 -0.000000009 36 C : -0.000004902 0.000018921 -0.000000032 37 C : 0.000000980 0.000019458 -0.000000056 38 C : 0.000006811 0.000018365 -0.000000066 39 C : 0.000011913 0.000015332 -0.000000053 40 C : 0.000015795 0.000011017 -0.000000017 41 C : 0.000014626 0.000012556 -0.000000030 42 C : 0.000017608 0.000007639 0.000000012 43 C : 0.000019259 0.000002107 0.000000058 44 C : 0.000018989 -0.000005868 0.000000079 45 C : 0.000016485 -0.000011574 0.000000050 46 C : 0.000011937 -0.000015851 0.000000000 47 C : 0.000006410 -0.000018077 -0.000000029 48 C : 0.000000865 -0.000018567 -0.000000047 49 C : -0.000004528 -0.000018236 -0.000000063 50 C : -0.000010032 -0.000016669 -0.000000061 51 C : -0.000015138 -0.000013274 -0.000000030 52 C : -0.000018533 -0.000007908 0.000000014 53 C : -0.000019559 -0.000001825 0.000000060 54 C : -0.000018251 0.000005844 0.000000075 55 C : -0.000015791 0.000011015 0.000000047 56 C : -0.000011907 0.000015328 0.000000003 57 C : -0.000006808 0.000018351 -0.000000025 58 C : -0.000000986 0.000019456 -0.000000046 59 C : 0.000004902 0.000018933 -0.000000065 60 C : 0.000010338 0.000016519 -0.000000061 61 C : -0.000019534 0.000000174 0.000000073 62 C : 0.000019537 0.000000154 0.000000072 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 ... 0.0001534352 RMS gradient ... 0.0000112504 MAX gradient ... 0.0000195588 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000021672 -0.000026226 0.000002398 2 C : -0.000024686 0.000041001 0.000004641 3 C : -0.000016498 0.000033733 0.000003965 4 C : 0.000043161 0.000030027 -0.000000071 5 C : -0.000268678 0.000010341 -0.000000814 6 C : 0.000275337 0.000011686 0.000000835 7 C : -0.000053612 0.000018642 0.000000357 8 C : 0.000044832 0.000052731 0.000005506 9 C : 0.000041648 0.000054815 0.000003757 10 C : -0.000019423 -0.000060593 0.000000714 11 C : 0.000024502 -0.000125707 0.000001653 12 C : 0.000144489 -0.000060843 0.000004571 13 C : -0.000007217 -0.000101224 0.000004265 14 C : 0.000005865 0.000020320 0.000000033 15 C : 0.000228846 0.000071556 -0.000000461 16 C : -0.000223065 -0.000015624 0.000000876 17 C : -0.000010566 0.000008840 0.000000046 18 C : -0.000082506 -0.000007567 0.000006186 19 C : -0.000029387 -0.000109502 0.000004250 20 C : 0.000016575 0.000014613 0.000000604 21 C : -0.000067398 0.000118930 -0.000004448 22 C : -0.000036361 -0.000000521 0.000001147 23 C : 0.000103932 0.000300410 0.000001211 24 C : -0.000162174 -0.000337329 -0.000001030 25 C : 0.000056166 0.000074715 -0.000000938 26 C : 0.000281741 0.000054075 -0.000001821 27 C : -0.000059770 -0.000013136 -0.000001870 28 C : 0.000267148 -0.000085744 -0.000000206 29 C : 0.000042283 0.000009076 -0.000003806 30 C : -0.000418694 0.000210922 -0.000003531 31 C : 0.000114666 -0.000229599 -0.000004604 32 C : 0.000050045 0.000008551 0.000001429 33 C : -0.000102464 -0.000210174 0.000001162 34 C : 0.000274425 0.000262895 -0.000001263 35 C : 0.000049096 0.000004138 -0.000001069 36 C : -0.000256319 -0.000057777 -0.000001900 37 C : 0.000189902 -0.000001754 -0.000002324 38 C : -0.000121635 0.000047570 -0.000000222 39 C : 0.000137685 -0.000094651 -0.000003347 40 C : 0.000266572 -0.000300535 -0.000003185 41 C : -0.000318884 0.000322325 -0.000001907 42 C : 0.000060012 -0.000147415 0.000001175 43 C : -0.000045269 -0.000048745 -0.000002449 44 C : -0.000079814 -0.000227657 -0.000001421 45 C : 0.000209020 0.000323973 -0.000003643 46 C : 0.000038510 -0.000034339 -0.000005989 47 C : -0.000163993 -0.000063145 0.000001293 48 C : 0.000034640 0.000049694 0.000001838 49 C : -0.000363807 0.000049226 0.000000271 50 C : -0.000098245 0.000069130 -0.000000610 51 C : 0.000359216 -0.000241216 -0.000001698 52 C : -0.000241417 0.000472838 0.000001831 53 C : 0.000055115 0.000051097 -0.000001248 54 C : 0.000108585 0.000196093 -0.000001767 55 C : -0.000226956 -0.000248045 -0.000003094 56 C : -0.000138416 -0.000099660 -0.000005270 57 C : 0.000143979 0.000054663 0.000001250 58 C : -0.000191135 -0.000000977 0.000002300 59 C : 0.000230487 -0.000050396 0.000000458 60 C : -0.000077196 0.000019972 -0.000000514 61 C : -0.000057796 -0.000086397 0.000002916 62 C : 0.000043230 0.000017899 0.000003579 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000005014 -0.0000008080 0.0000027573 Norm of the Cartesian gradient ... 0.0017382290 RMS gradient ... 0.0001274531 MAX gradient ... 0.0004728379 ------- TIMINGS ------- Total SCF gradient time .... 1.324 sec Densities .... 0.045 sec ( 3.4%) One electron gradient .... 0.086 sec ( 6.5%) RI-J Coulomb gradient .... 0.402 sec ( 30.4%) XC gradient .... 0.665 sec ( 50.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420567768 Eh Current gradient norm .... 0.001738229 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 .... 0.999514904 Lowest eigenvalues of augmented Hessian: -0.000004321 0.002275392 0.006494605 0.009999678 0.009999995 Length of the computed step .... 0.031159246 The final length of the internal step .... 0.031159246 Converting the step to Cartesian space: Initial RMS(Int)= 0.0021450909 Transforming coordinates: Iter 0: RMS(Cart)= 0.0120488211 RMS(Int)= 0.0021439739 Iter 5: RMS(Cart)= 0.0000006045 RMS(Int)= 0.0000002009 done Storing new coordinates .... done The predicted energy change is .... -0.000002162 Previously predicted energy change .... -0.000003626 Actually observed energy change .... -0.000005205 Ratio of predicted to observed change .... 1.435429162 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000052047 0.0000050000 NO RMS gradient 0.0000777047 0.0001000000 YES MAX gradient 0.0003990268 0.0003000000 NO RMS step 0.0021450909 0.0020000000 NO MAX step 0.0138789085 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0073 Max(Angles) 0.09 Max(Dihed) 0.10 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 3,C 0) 11.0986 0.000020 -0.0025 11.0962 2. B(C 6,C 0) 19.9254 0.000011 -0.0023 19.9231 3. B(C 6,C 3) 11.0890 0.000004 -0.0019 11.0871 4. B(C 9,C 3) 19.9273 0.000001 -0.0014 19.9258 5. B(C 9,C 6) 11.0987 0.000008 -0.0021 11.0967 6. B(C 9,C 0) 24.6983 -0.000016 0.0020 24.7003 7. B(C 20,C 0) 1.2758 -0.000005 -0.0000 1.2758 8. B(C 21,C 19) 1.2758 -0.000019 0.0000 1.2758 9. B(C 22,C 18) 1.2752 0.000074 -0.0000 1.2752 10. B(C 23,C 3) 19.9211 0.000023 -0.0045 19.9166 11. B(C 23,C 6) 24.6972 0.000020 -0.0058 24.6914 12. B(C 23,C 17) 1.2758 -0.000004 0.0000 1.2758 13. B(C 23,C 9) 24.4431 -0.000009 -0.0012 24.4419 14. B(C 23,C 0) 11.0769 -0.000006 0.0009 11.0778 15. B(C 24,C 16) 1.2751 0.000029 0.0000 1.2752 16. B(C 25,C 15) 1.2759 0.000133 -0.0001 1.2758 17. B(C 26,C 23) 11.0981 -0.000008 -0.0005 11.0976 18. B(C 26,C 0) 19.8355 -0.000033 0.0047 19.8403 19. B(C 26,C 3) 24.5537 -0.000015 0.0012 24.5550 20. B(C 26,C 6) 24.2634 -0.000019 0.0012 24.2646 21. B(C 26,C 14) 1.2750 -0.000119 0.0001 1.2751 22. B(C 26,C 9) 19.0271 -0.000040 0.0057 19.0328 23. B(C 27,C 13) 1.2758 0.000014 0.0000 1.2759 24. B(C 28,C 12) 1.2751 -0.000083 0.0001 1.2752 25. B(C 29,C 23) 20.0385 0.000024 -0.0073 20.0312 26. B(C 29,C 3) 24.4224 0.000018 -0.0056 24.4167 27. B(C 29,C 11) 1.2757 0.000018 0.0001 1.2759 28. B(C 29,C 26) 11.0952 0.000005 -0.0018 11.0935 29. B(C 29,C 0) 24.7438 0.000007 -0.0030 24.7408 30. B(C 29,C 9) 9.9214 -0.000023 0.0027 9.9241 31. B(C 29,C 6) 19.1233 0.000007 -0.0037 19.1196 32. B(C 30,C 10) 1.2750 -0.000131 0.0003 1.2753 33. B(C 31,C 9) 1.2751 0.000021 0.0001 1.2751 34. B(C 32,C 8) 1.2759 0.000045 0.0000 1.2759 35. B(C 33,C 7) 1.2750 -0.000067 0.0000 1.2751 36. B(C 34,C 6) 1.2758 -0.000010 0.0001 1.2759 37. B(C 35,C 5) 1.2753 0.000133 -0.0002 1.2751 38. B(C 36,C 4) 1.2757 -0.000140 0.0001 1.2758 39. B(C 37,C 3) 1.2752 0.000021 -0.0001 1.2751 40. B(C 38,C 2) 1.2758 -0.000117 0.0001 1.2759 41. B(C 39,C 1) 1.2751 -0.000028 -0.0000 1.2751 42. B(C 40,C 39) 1.2761 0.000372 -0.0001 1.2760 43. B(C 40,C 2) 1.2751 -0.000080 0.0000 1.2751 44. B(C 41,C 20) 1.2750 -0.000138 -0.0000 1.2750 45. B(C 41,C 1) 1.2759 0.000020 -0.0000 1.2759 46. B(C 42,C 0) 1.2751 0.000012 -0.0000 1.2751 47. B(C 43,C 22) 1.2756 -0.000243 0.0001 1.2757 48. B(C 43,C 19) 1.2751 -0.000002 0.0000 1.2752 49. B(C 44,C 23) 1.2754 0.000350 -0.0001 1.2753 50. B(C 44,C 18) 1.2757 -0.000036 0.0001 1.2758 51. B(C 45,C 24) 1.2757 -0.000059 -0.0001 1.2756 52. B(C 45,C 17) 1.2751 -0.000070 0.0001 1.2752 53. B(C 46,C 25) 1.2749 -0.000154 0.0000 1.2749 54. B(C 46,C 16) 1.2758 0.000023 0.0000 1.2759 55. B(C 47,C 26) 1.2758 -0.000055 -0.0000 1.2758 56. B(C 47,C 15) 1.2750 -0.000090 0.0001 1.2751 57. B(C 48,C 27) 1.2749 -0.000268 0.0000 1.2749 58. B(C 48,C 14) 1.2759 0.000099 -0.0001 1.2758 59. B(C 49,C 28) 1.2757 -0.000109 -0.0000 1.2756 60. B(C 49,C 13) 1.2751 0.000012 0.0000 1.2752 61. B(C 50,C 29) 1.2755 0.000399 -0.0001 1.2754 62. B(C 50,C 12) 1.2757 -0.000018 0.0001 1.2758 63. B(C 51,C 30) 1.2755 -0.000386 0.0004 1.2759 64. B(C 51,C 11) 1.2753 0.000144 -0.0000 1.2752 65. B(C 52,C 10) 1.2758 -0.000002 0.0001 1.2759 66. B(C 53,C 32) 1.2750 -0.000189 0.0000 1.2750 67. B(C 53,C 9) 1.2758 0.000030 -0.0000 1.2758 68. B(C 54,C 33) 1.2761 0.000312 -0.0001 1.2760 69. B(C 54,C 8) 1.2751 -0.000023 0.0000 1.2751 70. B(C 55,C 34) 1.2751 0.000034 -0.0002 1.2749 71. B(C 55,C 7) 1.2757 -0.000137 0.0001 1.2759 72. B(C 56,C 35) 1.2757 -0.000131 0.0000 1.2757 73. B(C 56,C 6) 1.2752 0.000022 -0.0001 1.2751 74. B(C 57,C 36) 1.2753 0.000050 -0.0002 1.2751 75. B(C 57,C 5) 1.2756 -0.000141 0.0001 1.2758 76. B(C 58,C 37) 1.2757 -0.000110 0.0000 1.2757 77. B(C 58,C 4) 1.2753 0.000128 -0.0002 1.2751 78. B(C 59,C 38) 1.2751 0.000051 -0.0002 1.2749 79. B(C 59,C 3) 1.2758 -0.000025 0.0001 1.2759 80. B(C 60,C 52) 1.2751 -0.000049 0.0002 1.2753 81. B(C 60,C 31) 1.2758 0.000036 0.0002 1.2760 82. B(C 61,C 42) 1.2758 -0.000032 0.0001 1.2758 83. B(C 61,C 21) 1.2751 -0.000015 0.0000 1.2752 84. A(C 20,C 0,C 42) 174.24 -0.000014 0.03 174.27 85. L(C 39,C 1,C 41,C 20, 1) 174.28 -0.000008 -0.04 174.23 86. L(C 39,C 1,C 41,C 20, 2) 180.00 -0.000001 0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000001 -0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.23 -0.000022 -0.01 174.22 89. A(C 37,C 3,C 59) 174.13 -0.000021 0.06 174.19 90. A(C 36,C 4,C 58) 174.20 0.000042 -0.03 174.17 91. A(C 35,C 5,C 57) 174.20 0.000037 -0.03 174.17 92. A(C 34,C 6,C 56) 174.14 -0.000032 0.06 174.20 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000000 -0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.23 -0.000000 -0.00 174.23 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000002 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.29 -0.000009 -0.04 174.24 97. A(C 31,C 9,C 53) 174.25 -0.000072 0.01 174.26 98. A(C 30,C 10,C 52) 174.07 0.000052 0.02 174.09 99. L(C 29,C 11,C 51,C 30, 1) 174.05 0.000049 -0.03 174.02 100. L(C 29,C 11,C 51,C 30, 2) 180.00 -0.000001 0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 173.97 -0.000076 0.01 173.99 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000001 -0.00 180.00 103. A(C 27,C 13,C 49) 174.29 0.000041 -0.02 174.27 104. A(C 26,C 14,C 48) 174.53 0.000058 -0.05 174.48 105. A(C 25,C 15,C 47) 174.41 0.000027 -0.02 174.40 106. A(C 24,C 16,C 46) 174.23 0.000044 -0.01 174.22 107. L(C 23,C 17,C 45,C 44, 1) 174.08 0.000021 -0.02 174.06 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000001 -0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 173.99 -0.000031 0.00 173.99 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000002 0.00 180.00 111. A(C 21,C 19,C 43) 174.09 -0.000012 0.01 174.09 112. L(C 0,C 20,C 41,C 1, 1) 174.31 0.000020 -0.03 174.28 113. L(C 0,C 20,C 41,C 1, 2) 180.00 0.000001 -0.00 180.00 114. A(C 19,C 21,C 61) 174.18 0.000024 0.02 174.20 115. A(C 18,C 22,C 43) 174.06 -0.000006 0.03 174.08 116. A(C 17,C 23,C 44) 173.92 -0.000034 0.03 173.95 117. A(C 16,C 24,C 45) 174.20 0.000044 -0.02 174.18 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000003 -0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 174.34 -0.000002 -0.02 174.32 120. L(C 14,C 26,C 47,C 48, 2) 180.00 -0.000001 0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.47 -0.000104 0.05 174.52 122. L(C 13,C 27,C 48,C 49, 2) 180.00 -0.000003 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.33 0.000002 0.01 174.34 124. A(C 12,C 28,C 49) 174.15 0.000003 0.01 174.16 125. A(C 11,C 29,C 50) 173.78 -0.000139 0.09 173.86 126. L(C 10,C 30,C 51,C 11, 2) 180.00 0.000001 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.09 0.000036 0.00 174.09 128. A(C 9,C 31,C 60) 174.28 0.000017 0.00 174.28 129. A(C 8,C 32,C 53) 174.27 -0.000030 -0.01 174.26 130. A(C 7,C 33,C 54) 174.29 0.000052 -0.05 174.24 131. A(C 6,C 34,C 55) 174.21 0.000008 0.01 174.22 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000003 -0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.17 -0.000005 -0.01 174.16 134. L(C 4,C 36,C 57,C 58, 2) 180.00 -0.000001 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.20 0.000010 -0.02 174.18 136. L(C 3,C 37,C 58,C 59, 2) 180.00 -0.000003 0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.15 -0.000017 0.04 174.19 138. A(C 2,C 38,C 59) 174.21 -0.000022 0.03 174.24 139. A(C 1,C 39,C 40) 174.23 -0.000022 -0.01 174.23 140. A(C 2,C 40,C 39) 174.28 0.000034 -0.05 174.23 141. A(C 1,C 41,C 20) 174.28 0.000003 -0.01 174.27 142. A(C 0,C 42,C 61) 174.27 0.000041 0.01 174.28 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000003 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.09 -0.000013 -0.02 174.07 145. A(C 18,C 44,C 23) 174.01 0.000005 0.01 174.02 146. A(C 17,C 45,C 24) 174.04 -0.000036 0.04 174.08 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000006 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.27 0.000007 0.01 174.28 149. L(C 15,C 47,C 26,C 25, 1) 174.50 0.000011 -0.01 174.49 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000003 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000001 -0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.37 -0.000028 -0.02 174.35 153. A(C 13,C 49,C 28) 174.21 0.000026 -0.03 174.18 154. A(C 12,C 50,C 29) 174.09 0.000050 -0.06 174.03 155. A(C 11,C 51,C 30) 173.94 -0.000017 0.08 174.02 156. A(C 10,C 52,C 60) 174.20 0.000086 0.02 174.22 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000003 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.33 -0.000008 -0.06 174.27 159. A(C 8,C 54,C 33) 174.23 -0.000014 -0.00 174.23 160. A(C 7,C 55,C 34) 174.21 -0.000010 0.03 174.24 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000006 0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 174.15 -0.000027 0.04 174.19 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000003 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.20 0.000008 -0.02 174.18 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000001 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.17 0.000003 -0.01 174.16 167. A(C 3,C 59,C 38) 174.22 0.000009 0.01 174.22 168. L(C 31,C 60,C 52,C 9, 2) 180.00 0.000003 -0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.11 -0.000018 -0.00 174.11 170. L(C 21,C 61,C 42,C 19, 2) 180.00 0.000003 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.12 -0.000022 -0.01 174.11 172. D(C 35,C 5,C 4,C 58) -0.04 -0.000009 -0.04 -0.08 173. D(C 25,C 15,C 14,C 48) -0.04 -0.000008 -0.03 -0.07 174. D(C 61,C 21,C 19,C 43) 0.00 -0.000001 0.02 0.02 175. D(C 18,C 22,C 19,C 21) -0.01 -0.000007 0.07 0.05 176. D(C 45,C 24,C 16,C 46) -0.01 -0.000016 0.01 0.00 177. D(C 15,C 25,C 16,C 24) -0.02 -0.000010 0.01 -0.01 178. D(C 13,C 27,C 14,C 26) -0.00 0.000001 -0.04 -0.04 179. D(C 60,C 31,C 9,C 53) -0.00 -0.000001 0.02 0.01 180. D(C 8,C 32,C 9,C 31) -0.02 -0.000008 0.07 0.05 181. D(C 55,C 34,C 6,C 56) -0.01 -0.000016 0.01 0.00 182. D(C 5,C 35,C 6,C 34) -0.02 -0.000010 0.01 -0.01 183. D(C 3,C 37,C 4,C 36) -0.00 0.000001 -0.04 -0.05 184. D(C 2,C 40,C 39,C 1) -0.00 0.000016 -0.00 -0.00 185. D(C 39,C 40,C 38,C 59) 0.05 0.000021 -0.08 -0.04 186. D(C 1,C 41,C 0,C 42) 0.05 0.000019 -0.03 0.03 187. D(C 20,C 41,C 39,C 40) 0.06 0.000025 -0.07 -0.00 188. D(C 0,C 42,C 21,C 19) 0.04 0.000011 0.01 0.05 189. D(C 61,C 42,C 0,C 20) 0.01 0.000010 -0.00 0.01 190. D(C 18,C 44,C 23,C 17) -0.00 -0.000017 0.00 0.00 191. D(C 23,C 44,C 22,C 43) -0.06 -0.000023 0.10 0.04 192. D(C 17,C 45,C 24,C 16) -0.00 -0.000018 0.01 0.00 193. D(C 24,C 45,C 23,C 44) -0.08 -0.000028 0.08 -0.00 194. D(C 16,C 46,C 15,C 47) -0.02 -0.000009 0.00 -0.02 195. D(C 14,C 48,C 13,C 49) -0.00 0.000003 -0.03 -0.03 196. D(C 13,C 49,C 28,C 12) 0.00 0.000012 -0.01 -0.00 197. D(C 28,C 49,C 13,C 27) 0.00 0.000009 -0.02 -0.02 198. D(C 12,C 50,C 29,C 11) -0.00 0.000017 -0.00 -0.00 199. D(C 29,C 50,C 28,C 49) 0.05 0.000022 -0.09 -0.04 200. D(C 30,C 51,C 29,C 50) 0.06 0.000025 -0.07 -0.01 201. D(C 11,C 51,C 10,C 52) 0.05 0.000020 -0.03 0.03 202. D(C 60,C 52,C 10,C 30) 0.02 0.000010 -0.00 0.02 203. D(C 10,C 52,C 31,C 9) 0.04 0.000011 0.01 0.05 204. D(C 8,C 54,C 33,C 7) -0.00 -0.000016 0.00 0.00 205. D(C 33,C 54,C 32,C 53) -0.06 -0.000022 0.10 0.04 206. D(C 7,C 55,C 34,C 6) -0.00 -0.000017 0.01 0.00 207. D(C 34,C 55,C 33,C 54) -0.07 -0.000027 0.08 0.01 208. D(C 6,C 56,C 5,C 57) -0.02 -0.000009 0.00 -0.02 209. D(C 4,C 58,C 3,C 59) -0.00 0.000003 -0.03 -0.03 210. D(C 3,C 59,C 38,C 2) 0.00 0.000012 -0.00 -0.00 211. D(C 38,C 59,C 3,C 37) 0.00 0.000009 -0.01 -0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.211 %) Internal coordinates : 0.000 s ( 0.488 %) B/P matrices and projection : 0.008 s (50.283 %) Hessian update/contruction : 0.001 s ( 5.260 %) Making the step : 0.004 s (25.567 %) Converting the step to Cartesian: 0.001 s ( 4.423 %) Storing new data : 0.000 s ( 0.257 %) Checking convergence : 0.000 s ( 0.685 %) Final printing : 0.002 s (12.826 %) Total time : 0.015 s Time for energy+gradient : 80.066 s Time for complete geometry iter : 90.363 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.349243 2.520326 -0.007867 C 11.010688 6.091670 -0.010775 C 8.672915 9.104210 -0.009716 C 5.543889 11.284551 -0.005322 C 1.906979 12.429069 0.000868 C -1.906471 12.428603 0.006992 C -5.543155 11.283353 0.010403 C -8.672193 9.102985 0.010133 C -11.010962 6.091207 0.006308 C -12.351057 2.520450 0.000170 C -12.388134 -2.548929 -0.007906 C -11.075457 -6.128463 -0.010740 C -8.719898 -9.126573 -0.009515 C -5.557772 -11.256972 -0.005038 C -1.905410 -12.356132 0.000972 C 1.908777 -12.361513 0.006797 C 5.561601 -11.264383 0.010147 C 8.720106 -9.128975 0.010065 C 11.071941 -6.127852 0.006425 C 12.385221 -2.548718 0.000292 C 12.022858 3.753641 -0.009273 C 12.569760 -1.286329 -0.001941 C 11.632367 -4.982408 0.004590 C 9.608076 -8.212923 0.009242 C 6.685325 -10.661668 0.010514 C 3.161072 -12.117564 0.008251 C -0.636381 -12.479981 0.003025 C -4.378227 -11.743326 -0.003139 C -7.740173 -9.942887 -0.008270 C -10.397969 -7.209604 -0.010765 C -12.075189 -3.785191 -0.009301 C -12.552742 1.261363 -0.002026 C -11.576356 4.947427 0.004447 C -9.551430 8.179544 0.009236 C -6.657996 10.662874 0.010728 C -3.155288 12.171043 0.008498 C 0.637783 12.558207 0.003024 C 4.372642 11.788667 -0.003396 C 7.704717 9.935135 -0.008518 C 10.334271 7.172526 -0.010854 C 9.551948 8.180586 -0.010497 C 11.575405 4.947578 -0.010245 C 12.550715 1.261228 -0.006127 C 12.071917 -3.784785 0.002538 C 10.394345 -7.208819 0.008023 C 7.742513 -9.947803 0.010487 C 4.382217 -11.751127 0.009390 C 0.639415 -12.481965 0.005048 C -3.157409 -12.110637 -0.001092 C -6.682189 -10.655558 -0.006768 C -9.609091 -8.211700 -0.010349 C -11.636387 -4.983228 -0.010251 C -12.572125 -1.286418 -0.006167 C -12.024289 3.753695 0.002395 C -10.334111 7.171796 0.007956 C -7.703951 9.933867 0.010636 C -4.371988 11.787653 0.009659 C -0.637305 12.558041 0.005160 C 3.155859 12.171821 -0.001282 C 6.658737 10.664102 -0.007045 C -12.627963 -0.012393 -0.004148 C 12.625765 -0.012394 -0.004088 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.336687 4.762726 -0.014866 1 C 6.0000 0 12.011 20.807184 11.511588 -0.020361 2 C 6.0000 0 12.011 16.389433 17.204464 -0.018361 3 C 6.0000 0 12.011 10.476432 21.324710 -0.010057 4 C 6.0000 0 12.011 3.603669 23.487536 0.001640 5 C 6.0000 0 12.011 -3.602709 23.486657 0.013213 6 C 6.0000 0 12.011 -10.475045 21.322446 0.019660 7 C 6.0000 0 12.011 -16.388070 17.202148 0.019148 8 C 6.0000 0 12.011 -20.807703 11.510713 0.011920 9 C 6.0000 0 12.011 -23.340115 4.762961 0.000321 10 C 6.0000 0 12.011 -23.410180 -4.816777 -0.014940 11 C 6.0000 0 12.011 -20.929581 -11.581117 -0.020296 12 C 6.0000 0 12.011 -16.478219 -17.246724 -0.017981 13 C 6.0000 0 12.011 -10.502667 -21.272594 -0.009520 14 C 6.0000 0 12.011 -3.600704 -23.349706 0.001838 15 C 6.0000 0 12.011 3.607065 -23.359875 0.012844 16 C 6.0000 0 12.011 10.509903 -21.286599 0.019175 17 C 6.0000 0 12.011 16.478611 -17.251263 0.019019 18 C 6.0000 0 12.011 20.922937 -11.579962 0.012142 19 C 6.0000 0 12.011 23.404675 -4.816380 0.000553 20 C 6.0000 0 12.011 22.719910 7.093353 -0.017523 21 C 6.0000 0 12.011 23.753405 -2.430810 -0.003668 22 C 6.0000 0 12.011 21.981988 -9.415386 0.008673 23 C 6.0000 0 12.011 18.156632 -15.520175 0.017465 24 C 6.0000 0 12.011 12.633434 -20.147632 0.019868 25 C 6.0000 0 12.011 5.973561 -22.898878 0.015592 26 C 6.0000 0 12.011 -1.202586 -23.583747 0.005716 27 C 6.0000 0 12.011 -8.273649 -22.191670 -0.005932 28 C 6.0000 0 12.011 -14.626808 -18.789333 -0.015627 29 C 6.0000 0 12.011 -19.649313 -13.624177 -0.020343 30 C 6.0000 0 12.011 -22.818801 -7.152975 -0.017576 31 C 6.0000 0 12.011 -23.721245 2.383631 -0.003829 32 C 6.0000 0 12.011 -21.876143 9.349283 0.008404 33 C 6.0000 0 12.011 -18.049587 15.457098 0.017454 34 C 6.0000 0 12.011 -12.581789 20.149913 0.020273 35 C 6.0000 0 12.011 -5.962630 22.999938 0.016058 36 C 6.0000 0 12.011 1.205236 23.731573 0.005714 37 C 6.0000 0 12.011 8.263095 22.277351 -0.006418 38 C 6.0000 0 12.011 14.559805 18.774685 -0.016096 39 C 6.0000 0 12.011 19.528942 13.554110 -0.020511 40 C 6.0000 0 12.011 18.050566 15.459068 -0.019837 41 C 6.0000 0 12.011 21.874345 9.349567 -0.019360 42 C 6.0000 0 12.011 23.717414 2.383376 -0.011578 43 C 6.0000 0 12.011 22.812617 -7.152208 0.004795 44 C 6.0000 0 12.011 19.642466 -13.622694 0.015160 45 C 6.0000 0 12.011 14.631229 -18.798623 0.019818 46 C 6.0000 0 12.011 8.281190 -22.206411 0.017745 47 C 6.0000 0 12.011 1.208320 -23.587495 0.009540 48 C 6.0000 0 12.011 -5.966637 -22.885787 -0.002063 49 C 6.0000 0 12.011 -12.627507 -20.136087 -0.012789 50 C 6.0000 0 12.011 -18.158550 -15.517865 -0.019557 51 C 6.0000 0 12.011 -21.989585 -9.416936 -0.019371 52 C 6.0000 0 12.011 -23.757873 -2.430978 -0.011655 53 C 6.0000 0 12.011 -22.722612 7.093456 0.004525 54 C 6.0000 0 12.011 -19.528639 13.552731 0.015034 55 C 6.0000 0 12.011 -14.558358 18.772288 0.020099 56 C 6.0000 0 12.011 -8.261861 22.275435 0.018253 57 C 6.0000 0 12.011 -1.204331 23.731259 0.009752 58 C 6.0000 0 12.011 5.963709 23.001407 -0.002422 59 C 6.0000 0 12.011 12.583189 20.152233 -0.013313 60 C 6.0000 0 12.011 -23.863391 -0.023420 -0.007838 61 C 6.0000 0 12.011 23.859237 -0.023421 -0.007726 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.813952506284 0.00000000 0.00000000 C 2 1 0 3.813211820862 162.73416507 0.00000000 C 3 2 1 3.813751945078 162.68110767 359.97238782 C 4 3 2 3.812751300806 162.59931509 359.94211980 C 5 4 3 3.813455657061 162.52449419 359.93491928 C 6 5 4 3.812752054072 162.52689389 359.89587729 C 7 6 5 3.813775587201 162.61052323 359.96632630 C 8 7 6 3.813221928979 162.70018543 0.00000000 C 9 8 7 3.813947036678 162.74013419 0.04505310 C 10 9 8 5.069521072689 159.84811123 0.08941523 C 11 10 9 3.812636040559 159.44205314 0.10316681 C 12 11 10 3.812784895841 161.98269363 0.04407264 C 13 12 11 3.812828020311 162.12506969 359.96784745 C 14 13 12 3.814175287238 162.77983953 359.93921909 C 15 14 13 3.814195411559 163.33194668 359.93947476 C 16 15 14 3.814031149401 163.20142488 359.90690289 C 17 16 15 3.812625723674 162.65572098 359.97069018 C 18 17 16 3.812857899840 162.14592253 0.00000000 C 19 18 17 3.812471221405 162.06532597 0.03540959 C 1 2 3 1.275771898780 5.72329176 179.99680877 C 20 19 18 1.275808355021 168.16732394 0.05790989 C 19 18 17 1.275195090096 167.98678273 0.02651834 C 18 17 16 1.275791495002 168.17003857 0.00000000 C 17 16 15 1.275155460332 168.51055216 359.97113778 C 16 15 14 1.275836054437 168.89588521 359.91595520 C 15 14 13 1.275059989690 168.82515444 359.95488725 C 14 13 12 1.275880284328 168.43842883 359.94787271 C 13 12 11 1.275236689451 167.95730321 0.00000000 C 12 11 10 1.275874986207 168.06579532 0.04969989 C 11 10 9 1.275257527537 165.37561839 0.08267534 C 10 9 8 1.275140097332 168.52961050 0.06129238 C 9 8 7 1.275893761629 168.47329957 0.03446014 C 8 7 6 1.275069066314 168.46471406 0.00000000 C 7 6 5 1.275877494860 168.38135395 359.96667393 C 6 5 4 1.275101041944 168.35349751 359.90614519 C 5 4 3 1.275750805292 168.34123980 359.95228334 C 4 3 2 1.275130056770 168.41827726 359.95061905 C 3 2 1 1.275869928479 168.44868946 0.00000000 C 2 1 21 1.275064528302 168.50719078 179.99972041 C 3 2 1 1.275061723964 5.77110008 179.99323087 C 21 1 22 1.275029552510 174.27836154 0.05597442 C 1 2 3 1.275116470542 168.54473152 0.00000000 C 20 19 18 1.275157218097 5.92630325 180.01804207 C 24 18 25 1.275321405103 173.95474323 0.00000000 C 18 17 16 1.275211907586 5.88751826 179.99958222 C 26 16 27 1.274940119079 174.31996793 0.00000000 C 16 15 14 1.275064808475 5.50148667 179.93351766 C 28 14 29 1.274879830504 174.33761169 0.00000000 C 14 13 12 1.275153057350 5.82823015 179.95778696 C 30 12 31 1.275353068736 173.86215549 0.00000000 C 12 11 10 1.275227994309 5.95654034 180.04988153 C 11 10 9 1.275848054578 8.71062836 180.06122690 C 33 9 34 1.275007544244 174.26382119 0.00000000 C 9 8 7 1.275070460543 5.76892273 180.00308644 C 35 7 36 1.274940788274 174.22298364 0.00000000 C 7 6 5 1.275127538278 5.81650211 179.97034376 C 37 5 38 1.275089609058 174.18277770 0.00000000 C 5 4 3 1.275100618661 5.82935670 179.96373416 C 39 3 41 1.274939088617 174.23671395 359.94251633 C 53 11 31 1.275249718380 174.21797021 0.00000000 C 22 20 44 1.275167426884 174.20045962 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.207325724659 0.00000000 0.00000000 C 2 1 0 7.205926032061 162.73416507 0.00000000 C 3 2 1 7.206946718907 162.68110767 359.97238782 C 4 3 2 7.205055775275 162.59931509 359.94211980 C 5 4 3 7.206386815697 162.52449419 359.93491928 C 6 5 4 7.205057198741 162.52689389 359.89587729 C 7 6 5 7.206991396044 162.61052323 359.96632630 C 8 7 6 7.205945133634 162.70018543 0.00000000 C 9 8 7 7.207315388602 162.74013419 0.04505310 C 10 9 8 9.580006457525 159.84811123 0.08941523 C 11 10 9 7.204837964973 159.44205314 0.10316681 C 12 11 10 7.205119260691 161.98269363 0.04407264 C 13 12 11 7.205200754129 162.12506969 359.96784745 C 14 13 12 7.207746719651 162.77983953 359.93921909 C 15 14 13 7.207784749105 163.33194668 359.93947476 C 16 15 14 7.207474338613 163.20142488 359.90690289 C 17 16 15 7.204818468888 162.65572098 359.97069018 C 18 17 16 7.205257218255 162.14592253 0.00000000 C 19 18 17 7.204526501912 162.06532597 0.03540959 C 1 2 3 2.410859498048 5.72329176 179.99680877 C 20 19 18 2.410928390358 168.16732394 0.05790989 C 19 18 17 2.409769487603 167.98678273 0.02651834 C 18 17 16 2.410896529539 168.17003857 0.00000000 C 17 16 15 2.409694598201 168.51055216 359.97113778 C 16 15 14 2.410980734669 168.89588521 359.91595520 C 15 14 13 2.409514184835 168.82515444 359.95488725 C 14 13 12 2.411064317050 168.43842883 359.94787271 C 13 12 11 2.409848098990 167.95730321 0.00000000 C 12 11 10 2.411054305052 168.06579532 0.04969989 C 11 10 9 2.409887477267 165.37561839 0.08267534 C 10 9 8 2.409665566340 168.52961050 0.06129238 C 9 8 7 2.411089785458 168.47329957 0.03446014 C 8 7 6 2.409531337169 168.46471406 0.00000000 C 7 6 5 2.411059045719 168.38135395 359.96667393 C 6 5 4 2.409591762351 168.35349751 359.90614519 C 5 4 3 2.410819637130 168.34123980 359.95228334 C 4 3 2 2.409646592426 168.41827726 359.95061905 C 3 2 1 2.411044747331 168.44868946 0.00000000 C 2 1 21 2.409522761568 168.50719078 179.99972041 C 3 2 1 2.409517462137 5.77110008 179.99323087 C 21 1 22 2.409456666900 174.27836154 0.05597442 C 1 2 3 2.409620918176 168.54473152 0.00000000 C 20 19 18 2.409697919896 5.92630325 180.01804207 C 24 18 25 2.410008188372 173.95474323 0.00000000 C 18 17 16 2.409801268052 5.88751826 179.99958222 C 26 16 27 2.409287662209 174.31996793 0.00000000 C 16 15 14 2.409523291019 5.50148667 179.93351766 C 28 14 29 2.409173733313 174.33761169 0.00000000 C 14 13 12 2.409690057224 5.82823015 179.95778696 C 30 12 31 2.410068023968 173.86215549 0.00000000 C 12 11 10 2.409831667554 5.95654034 180.04988153 C 11 10 9 2.411003411649 8.71062836 180.06122690 C 33 9 34 2.409415077305 174.26382119 0.00000000 C 9 8 7 2.409533971879 5.76892273 180.00308644 C 35 7 36 2.409288926803 174.22298364 0.00000000 C 7 6 5 2.409641833168 5.81650211 179.97034376 C 37 5 38 2.409570157328 174.18277770 0.00000000 C 5 4 3 2.409590962464 5.82935670 179.96373416 C 39 3 41 2.409285714918 174.23671395 359.94251633 C 53 11 31 2.409872720099 174.21797021 0.00000000 C 22 20 44 2.409717211707 174.20045962 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69502 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.513841976475 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.331e-10 Time for diagonalization ... 0.184 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.230 sec Total time needed ... 0.437 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 ... 1.0000e-11 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 ... 375869 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 4.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 10.2 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.3995910607427504 0.00e+00 3.83e-04 6.99e-04 3.64e-04 2.6 *** Restarting incremental Fock matrix formation *** 2 -2360.4000970437882643 -5.06e-04 8.47e-05 1.92e-04 3.64e-04 1.6 3 -2360.4001042911668264 -7.25e-06 6.05e-05 2.90e-04 4.36e-05 1.5 4 -2360.4001026242685839 1.67e-06 3.73e-05 1.70e-04 1.15e-04 1.6 5 -2360.4001046872081133 -2.06e-06 1.83e-05 8.86e-05 1.65e-05 2.9 6 -2360.4001045301256454 1.57e-07 1.28e-05 6.33e-05 2.97e-05 1.7 7 -2360.4001047593865223 -2.29e-07 7.91e-06 4.15e-05 6.04e-06 1.8 8 -2360.4001047714018569 -1.20e-08 5.08e-06 2.90e-05 1.40e-05 1.9 9 -2360.4001047805713824 -9.17e-09 3.30e-06 1.48e-05 2.35e-06 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40010476537827 Eh -64229.75223 eV Components: Nuclear Repulsion : 3936.51384197647531 Eh 107117.98741 eV Electronic Energy : -6296.91394674185358 Eh -171347.73964 eV One Electron Energy: -10993.97157722435441 Eh -299161.17568 eV Two Electron Energy: 4697.05763048250083 Eh 127813.43603 eV Virial components: Potential Energy : -4711.04523823548334 Eh -128194.05819 eV Kinetic Energy : 2350.64513347010461 Eh 63964.30596 eV Virial Ratio : 2.00414991236081 DFT components: N(Alpha) : 185.999999475736 electrons N(Beta) : 185.999999475736 electrons N(Total) : 371.999998951472 electrons E(X) : -321.813861731637 Eh E(C) : -12.136630260610 Eh E(XC) : -333.950491992247 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.1695e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4812e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3001e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1450e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3461e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1023e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 27 sec Finished LeanSCF after 27.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 68.2 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023691429 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225752 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420570442477 ------------------------- -------------------- ************************************************************ * 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 : 0.000018851 0.000003989 -0.000000051 2 C : 0.000016858 0.000009401 -0.000000068 3 C : 0.000013340 0.000014046 -0.000000057 4 C : 0.000008592 0.000017466 -0.000000031 5 C : 0.000002970 0.000019323 0.000000001 6 C : -0.000002974 0.000019319 0.000000046 7 C : -0.000008589 0.000017453 0.000000063 8 C : -0.000013323 0.000014031 0.000000060 9 C : -0.000016848 0.000009403 0.000000039 10 C : -0.000018864 0.000003994 0.000000003 11 C : -0.000019378 -0.000003855 -0.000000052 12 C : -0.000017612 -0.000009799 -0.000000069 13 C : -0.000013596 -0.000014663 -0.000000056 14 C : -0.000008226 -0.000017412 -0.000000026 15 C : -0.000002716 -0.000018435 0.000000003 16 C : 0.000002696 -0.000018582 0.000000042 17 C : 0.000008298 -0.000017533 0.000000059 18 C : 0.000013607 -0.000014619 0.000000060 19 C : 0.000017540 -0.000009753 0.000000042 20 C : 0.000019373 -0.000003865 0.000000004 21 C : 0.000018325 0.000005841 -0.000000061 22 C : 0.000019523 -0.000001850 -0.000000010 23 C : 0.000018358 -0.000007833 0.000000032 24 C : 0.000015154 -0.000013205 0.000000058 25 C : 0.000010139 -0.000016770 0.000000060 26 C : 0.000004550 -0.000018437 0.000000050 27 C : -0.000000919 -0.000018527 0.000000015 28 C : -0.000006375 -0.000017931 -0.000000018 29 C : -0.000011852 -0.000015775 -0.000000045 30 C : -0.000016562 -0.000011648 -0.000000067 31 C : -0.000019004 -0.000005863 -0.000000063 32 C : -0.000019240 0.000002087 -0.000000010 33 C : -0.000017673 0.000007655 0.000000029 34 C : -0.000014657 0.000012610 0.000000056 35 C : -0.000010280 0.000016453 0.000000063 36 C : -0.000004915 0.000018908 0.000000054 37 C : 0.000000993 0.000019520 0.000000015 38 C : 0.000006792 0.000018286 -0.000000023 39 C : 0.000011870 0.000015321 -0.000000047 40 C : 0.000015858 0.000011069 -0.000000067 41 C : 0.000014677 0.000012621 -0.000000063 42 C : 0.000017667 0.000007647 -0.000000066 43 C : 0.000019237 0.000002088 -0.000000040 44 C : 0.000018980 -0.000005870 0.000000020 45 C : 0.000016455 -0.000011549 0.000000052 46 C : 0.000011928 -0.000015816 0.000000061 47 C : 0.000006427 -0.000018087 0.000000056 48 C : 0.000000874 -0.000018583 0.000000031 49 C : -0.000004536 -0.000018280 -0.000000007 50 C : -0.000010068 -0.000016703 -0.000000036 51 C : -0.000015163 -0.000013254 -0.000000063 52 C : -0.000018438 -0.000007860 -0.000000068 53 C : -0.000019507 -0.000001845 -0.000000039 54 C : -0.000018338 0.000005847 0.000000018 55 C : -0.000015842 0.000011067 0.000000050 56 C : -0.000011859 0.000015307 0.000000063 57 C : -0.000006791 0.000018275 0.000000060 58 C : -0.000000997 0.000019518 0.000000034 59 C : 0.000004913 0.000018916 -0.000000010 60 C : 0.000010285 0.000016465 -0.000000039 61 C : -0.000019511 0.000000140 -0.000000023 62 C : 0.000019519 0.000000141 -0.000000024 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 ... 0.0001534269 RMS gradient ... 0.0000112498 MAX gradient ... 0.0000195234 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000027511 0.000040896 0.000000412 2 C : 0.000006945 0.000022309 -0.000000308 3 C : -0.000004173 0.000025454 -0.000002850 4 C : 0.000036222 -0.000002861 -0.000000351 5 C : -0.000088190 0.000000469 -0.000001691 6 C : 0.000087340 0.000001413 0.000001970 7 C : -0.000023737 -0.000001227 0.000000502 8 C : 0.000009797 0.000024737 -0.000000541 9 C : 0.000003491 0.000022325 -0.000003096 10 C : 0.000026938 0.000067828 -0.000003267 11 C : -0.000073229 0.000181938 0.000000121 12 C : 0.000024038 0.000010103 -0.000000514 13 C : -0.000105284 -0.000000976 -0.000003322 14 C : -0.000042657 0.000023751 0.000000071 15 C : 0.000030367 0.000048658 -0.000001665 16 C : -0.000019309 -0.000001178 0.000001927 17 C : 0.000038349 0.000016010 0.000000392 18 C : 0.000032640 0.000041209 -0.000000303 19 C : 0.000015048 -0.000053722 -0.000002757 20 C : 0.000031824 0.000070215 -0.000002892 21 C : -0.000022947 0.000069804 -0.000001893 22 C : -0.000056281 -0.000054191 -0.000000133 23 C : 0.000019421 0.000154279 -0.000000359 24 C : -0.000093281 -0.000215858 0.000001711 25 C : 0.000180103 0.000127146 -0.000000135 26 C : 0.000168891 0.000023071 -0.000001666 27 C : 0.000048219 0.000040238 -0.000003307 28 C : 0.000322358 -0.000076054 -0.000001833 29 C : 0.000256195 -0.000118531 0.000003192 30 C : -0.000204894 0.000055457 0.000000137 31 C : 0.000028905 -0.000171440 -0.000002018 32 C : 0.000054878 0.000145234 0.000001021 33 C : -0.000053505 -0.000151063 -0.000000498 34 C : 0.000109469 0.000124854 0.000001485 35 C : -0.000127089 -0.000082643 -0.000000047 36 C : -0.000178666 -0.000030311 -0.000001768 37 C : 0.000039168 -0.000008034 -0.000004201 38 C : -0.000218871 0.000051311 -0.000002180 39 C : -0.000105139 0.000057165 0.000002930 40 C : 0.000132305 -0.000172270 0.000000144 41 C : -0.000142111 0.000166614 -0.000000237 42 C : 0.000030248 -0.000118360 -0.000000187 43 C : -0.000054524 -0.000001977 -0.000003651 44 C : -0.000021679 -0.000180811 0.000004312 45 C : 0.000118725 0.000190593 0.000001898 46 C : -0.000186795 -0.000155516 -0.000000066 47 C : -0.000234247 -0.000068692 0.000001119 48 C : -0.000046939 0.000030872 0.000003270 49 C : -0.000259661 0.000017188 0.000002964 50 C : -0.000197178 0.000095273 -0.000000110 51 C : 0.000201351 -0.000181916 0.000000032 52 C : -0.000029669 0.000040458 -0.000000516 53 C : 0.000066069 -0.000147278 -0.000002779 54 C : 0.000036227 0.000118347 0.000004213 55 C : -0.000102767 -0.000125600 0.000002280 56 C : 0.000106985 0.000061827 0.000000139 57 C : 0.000229808 0.000054572 0.000001122 58 C : -0.000038710 -0.000008315 0.000004280 59 C : 0.000165212 -0.000026237 0.000003316 60 C : 0.000119536 -0.000084742 0.000000119 61 C : -0.000094790 -0.000019203 0.000002624 62 C : 0.000076762 0.000037385 0.000003436 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000005946 -0.0000016989 0.0000015971 Norm of the Cartesian gradient ... 0.0012046504 RMS gradient ... 0.0000883293 MAX gradient ... 0.0003223577 ------- TIMINGS ------- Total SCF gradient time .... 1.365 sec Densities .... 0.045 sec ( 3.3%) One electron gradient .... 0.086 sec ( 6.3%) RI-J Coulomb gradient .... 0.401 sec ( 29.4%) XC gradient .... 0.664 sec ( 48.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420570442 Eh Current gradient norm .... 0.001204650 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 .... 0.999527210 Lowest eigenvalues of augmented Hessian: -0.000002682 0.001500474 0.006062388 0.009999173 0.009999808 Length of the computed step .... 0.030761189 The final length of the internal step .... 0.030761189 Converting the step to Cartesian space: Initial RMS(Int)= 0.0021176876 Transforming coordinates: Iter 0: RMS(Cart)= 0.0198056114 RMS(Int)= 0.0021101969 Iter 5: RMS(Cart)= 0.0000016738 RMS(Int)= 0.0000003163 done Storing new coordinates .... done The predicted energy change is .... -0.000001342 Previously predicted energy change .... -0.000002162 Actually observed energy change .... -0.000002674 Ratio of predicted to observed change .... 1.236668725 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000026743 0.0000050000 YES RMS gradient 0.0000576123 0.0001000000 YES MAX gradient 0.0002738877 0.0003000000 YES RMS step 0.0021176876 0.0020000000 NO MAX step 0.0138812705 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0073 Max(Angles) 0.08 Max(Dihed) 0.15 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 3,C 0) 11.0961 0.000003 -0.0020 11.0941 2. B(C 6,C 0) 19.9231 -0.000019 -0.0015 19.9216 3. B(C 6,C 3) 11.0871 -0.000025 -0.0011 11.0859 4. B(C 9,C 3) 19.9258 -0.000022 -0.0008 19.9251 5. B(C 9,C 6) 11.0967 -0.000007 -0.0018 11.0949 6. B(C 9,C 0) 24.7003 -0.000013 0.0023 24.7026 7. B(C 20,C 0) 1.2758 -0.000024 -0.0000 1.2758 8. B(C 21,C 19) 1.2758 -0.000002 0.0000 1.2758 9. B(C 22,C 18) 1.2752 0.000043 -0.0001 1.2751 10. B(C 23,C 3) 19.9166 0.000017 -0.0043 19.9122 11. B(C 23,C 6) 24.6914 0.000007 -0.0055 24.6859 12. B(C 23,C 17) 1.2758 0.000016 0.0000 1.2758 13. B(C 23,C 9) 24.4419 0.000018 -0.0015 24.4405 14. B(C 23,C 0) 11.0778 0.000008 0.0007 11.0784 15. B(C 24,C 16) 1.2752 0.000045 -0.0000 1.2751 16. B(C 25,C 15) 1.2758 0.000011 -0.0000 1.2758 17. B(C 26,C 23) 11.0976 -0.000012 -0.0004 11.0972 18. B(C 26,C 0) 19.8403 -0.000028 0.0049 19.8452 19. B(C 26,C 3) 24.5550 -0.000026 0.0019 24.5569 20. B(C 26,C 6) 24.2646 -0.000023 0.0017 24.2663 21. B(C 26,C 14) 1.2751 -0.000027 0.0001 1.2751 22. B(C 26,C 9) 19.0328 -0.000001 0.0054 19.0381 23. B(C 27,C 13) 1.2759 0.000070 0.0000 1.2759 24. B(C 28,C 12) 1.2752 0.000079 0.0000 1.2753 25. B(C 29,C 23) 20.0312 0.000021 -0.0073 20.0239 26. B(C 29,C 3) 24.4167 0.000027 -0.0056 24.4111 27. B(C 29,C 11) 1.2759 0.000040 0.0001 1.2759 28. B(C 29,C 26) 11.0935 -0.000009 -0.0014 11.0921 29. B(C 29,C 0) 24.7408 0.000016 -0.0030 24.7378 30. B(C 29,C 9) 9.9241 0.000050 0.0016 9.9258 31. B(C 29,C 6) 19.1196 0.000042 -0.0042 19.1154 32. B(C 30,C 10) 1.2753 0.000161 0.0001 1.2753 33. B(C 31,C 9) 1.2751 -0.000004 -0.0000 1.2751 34. B(C 32,C 8) 1.2759 0.000031 -0.0000 1.2759 35. B(C 33,C 7) 1.2751 0.000005 0.0000 1.2751 36. B(C 34,C 6) 1.2759 0.000009 0.0000 1.2759 37. B(C 35,C 5) 1.2751 0.000026 -0.0001 1.2750 38. B(C 36,C 4) 1.2758 -0.000060 0.0001 1.2758 39. B(C 37,C 3) 1.2751 0.000083 -0.0001 1.2751 40. B(C 38,C 2) 1.2759 -0.000017 0.0001 1.2759 41. B(C 39,C 1) 1.2751 0.000006 -0.0000 1.2751 42. B(C 40,C 39) 1.2760 0.000224 -0.0001 1.2759 43. B(C 40,C 2) 1.2751 0.000004 0.0000 1.2751 44. B(C 41,C 20) 1.2750 -0.000097 0.0000 1.2751 45. B(C 41,C 1) 1.2759 0.000023 -0.0000 1.2759 46. B(C 42,C 0) 1.2751 0.000018 -0.0000 1.2751 47. B(C 43,C 22) 1.2757 -0.000108 0.0001 1.2759 48. B(C 43,C 19) 1.2752 0.000071 -0.0000 1.2751 49. B(C 44,C 23) 1.2753 0.000229 -0.0001 1.2752 50. B(C 44,C 18) 1.2758 0.000003 0.0001 1.2758 51. B(C 45,C 24) 1.2756 -0.000175 0.0000 1.2757 52. B(C 45,C 17) 1.2752 0.000068 0.0000 1.2752 53. B(C 46,C 25) 1.2749 -0.000158 0.0000 1.2750 54. B(C 46,C 16) 1.2759 0.000087 -0.0000 1.2759 55. B(C 47,C 26) 1.2758 -0.000053 0.0000 1.2758 56. B(C 47,C 15) 1.2751 -0.000007 0.0000 1.2751 57. B(C 48,C 27) 1.2749 -0.000261 0.0001 1.2749 58. B(C 48,C 14) 1.2758 -0.000004 -0.0000 1.2758 59. B(C 49,C 28) 1.2756 -0.000197 0.0001 1.2757 60. B(C 49,C 13) 1.2752 0.000021 -0.0000 1.2751 61. B(C 50,C 29) 1.2754 0.000274 -0.0002 1.2752 62. B(C 50,C 12) 1.2758 0.000003 0.0000 1.2758 63. B(C 51,C 30) 1.2759 -0.000010 0.0002 1.2761 64. B(C 51,C 11) 1.2752 0.000041 -0.0001 1.2751 65. B(C 52,C 10) 1.2758 -0.000030 0.0000 1.2759 66. B(C 53,C 32) 1.2750 -0.000128 0.0001 1.2751 67. B(C 53,C 9) 1.2758 -0.000004 -0.0000 1.2758 68. B(C 54,C 33) 1.2760 0.000172 -0.0001 1.2759 69. B(C 54,C 8) 1.2751 0.000010 0.0000 1.2751 70. B(C 55,C 34) 1.2749 -0.000142 -0.0000 1.2749 71. B(C 55,C 7) 1.2759 -0.000020 0.0001 1.2759 72. B(C 56,C 35) 1.2757 -0.000155 0.0000 1.2757 73. B(C 56,C 6) 1.2751 0.000080 -0.0001 1.2751 74. B(C 57,C 36) 1.2751 -0.000020 -0.0001 1.2750 75. B(C 57,C 5) 1.2758 -0.000060 0.0001 1.2758 76. B(C 58,C 37) 1.2757 -0.000140 0.0000 1.2757 77. B(C 58,C 4) 1.2751 0.000027 -0.0001 1.2750 78. B(C 59,C 38) 1.2749 -0.000135 -0.0001 1.2749 79. B(C 59,C 3) 1.2759 0.000011 0.0000 1.2759 80. B(C 60,C 52) 1.2752 0.000122 0.0000 1.2753 81. B(C 60,C 31) 1.2760 0.000143 0.0000 1.2760 82. B(C 61,C 42) 1.2758 0.000020 0.0000 1.2759 83. B(C 61,C 21) 1.2752 0.000057 -0.0000 1.2752 84. A(C 20,C 0,C 42) 174.27 0.000021 0.02 174.29 85. L(C 39,C 1,C 41,C 20, 1) 174.23 -0.000007 -0.04 174.20 86. L(C 39,C 1,C 41,C 20, 2) 180.00 0.000003 -0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000002 -0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.22 -0.000018 -0.01 174.21 89. A(C 37,C 3,C 59) 174.19 -0.000029 0.05 174.24 90. A(C 36,C 4,C 58) 174.17 0.000021 -0.02 174.15 91. A(C 35,C 5,C 57) 174.17 0.000019 -0.03 174.14 92. A(C 34,C 6,C 56) 174.20 -0.000026 0.05 174.25 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000002 0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.23 -0.000015 -0.00 174.23 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000001 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.24 0.000008 -0.04 174.21 97. A(C 31,C 9,C 53) 174.26 0.000054 0.00 174.26 98. A(C 30,C 10,C 52) 174.09 -0.000078 0.02 174.10 99. L(C 29,C 11,C 51,C 30, 1) 174.02 0.000039 -0.02 174.00 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000003 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 173.99 -0.000032 0.02 174.00 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000002 -0.00 180.00 103. A(C 27,C 13,C 49) 174.27 0.000010 -0.02 174.25 104. A(C 26,C 14,C 48) 174.48 0.000021 -0.05 174.43 105. A(C 25,C 15,C 47) 174.40 0.000004 -0.02 174.38 106. A(C 24,C 16,C 46) 174.22 0.000025 -0.01 174.21 107. L(C 23,C 17,C 45,C 44, 1) 174.06 0.000020 -0.01 174.04 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000002 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 173.99 -0.000038 0.01 174.00 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000001 0.00 180.00 111. A(C 21,C 19,C 43) 174.09 -0.000038 0.01 174.10 112. L(C 0,C 20,C 41,C 1, 1) 174.28 0.000015 -0.03 174.25 113. L(C 0,C 20,C 41,C 1, 2) 180.00 -0.000003 0.00 180.00 114. A(C 19,C 21,C 61) 174.20 0.000019 0.01 174.21 115. A(C 18,C 22,C 43) 174.08 -0.000003 0.02 174.11 116. A(C 17,C 23,C 44) 173.95 0.000010 0.03 173.99 117. A(C 16,C 24,C 45) 174.18 0.000024 -0.01 174.16 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000005 -0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 174.32 -0.000021 -0.01 174.31 120. L(C 14,C 26,C 47,C 48, 2) 180.00 0.000004 -0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.52 -0.000025 0.04 174.55 122. L(C 13,C 27,C 48,C 49, 2) 180.00 0.000006 -0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.34 0.000010 0.00 174.34 124. A(C 12,C 28,C 49) 174.16 0.000044 0.01 174.17 125. A(C 11,C 29,C 50) 173.86 0.000033 0.08 173.94 126. L(C 10,C 30,C 51,C 11, 2) 180.00 -0.000003 0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.09 -0.000071 0.01 174.09 128. A(C 9,C 31,C 60) 174.28 0.000040 -0.00 174.28 129. A(C 8,C 32,C 53) 174.26 0.000027 -0.01 174.26 130. A(C 7,C 33,C 54) 174.24 0.000007 -0.04 174.20 131. A(C 6,C 34,C 55) 174.22 -0.000022 0.01 174.23 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000005 -0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.16 -0.000011 -0.00 174.16 134. L(C 4,C 36,C 57,C 58, 2) 180.00 0.000004 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.18 0.000025 -0.01 174.17 136. L(C 3,C 37,C 58,C 59, 2) 180.00 0.000006 -0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.19 0.000011 0.03 174.23 138. A(C 2,C 38,C 59) 174.24 -0.000001 0.02 174.26 139. A(C 1,C 39,C 40) 174.23 0.000001 -0.00 174.22 140. A(C 2,C 40,C 39) 174.23 0.000004 -0.04 174.19 141. A(C 1,C 41,C 20) 174.27 0.000023 -0.01 174.27 142. A(C 0,C 42,C 61) 174.28 0.000052 0.00 174.29 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000001 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.07 -0.000062 -0.01 174.06 145. A(C 18,C 44,C 23) 174.02 0.000015 0.01 174.02 146. A(C 17,C 45,C 24) 174.08 0.000001 0.04 174.12 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000001 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.28 0.000014 0.01 174.28 149. L(C 15,C 47,C 26,C 25, 1) 174.49 0.000026 -0.02 174.47 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000001 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000007 0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.35 -0.000055 -0.01 174.34 153. A(C 13,C 49,C 28) 174.18 -0.000008 -0.03 174.15 154. A(C 12,C 50,C 29) 174.03 0.000056 -0.05 173.98 155. A(C 11,C 51,C 30) 174.02 -0.000028 0.06 174.08 156. A(C 10,C 52,C 60) 174.22 -0.000013 0.02 174.23 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000001 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.27 0.000030 -0.05 174.22 159. A(C 8,C 54,C 33) 174.23 0.000004 -0.00 174.22 160. A(C 7,C 55,C 34) 174.24 -0.000008 0.02 174.26 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000002 0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 174.19 0.000012 0.03 174.23 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000002 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.18 0.000025 -0.01 174.17 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000007 0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.16 -0.000011 -0.00 174.16 167. A(C 3,C 59,C 38) 174.22 -0.000012 0.00 174.23 168. L(C 31,C 60,C 52,C 9, 2) 180.00 -0.000001 0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.11 -0.000084 0.00 174.12 170. L(C 21,C 61,C 42,C 19, 2) 180.00 -0.000001 0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.11 -0.000053 -0.01 174.10 172. D(C 35,C 5,C 4,C 58) -0.08 -0.000026 0.15 0.07 173. D(C 25,C 15,C 14,C 48) -0.07 -0.000024 0.15 0.07 174. D(C 61,C 21,C 19,C 43) 0.02 0.000016 -0.06 -0.04 175. D(C 18,C 22,C 19,C 21) 0.05 0.000024 -0.13 -0.08 176. D(C 45,C 24,C 16,C 46) 0.00 -0.000003 0.01 0.01 177. D(C 15,C 25,C 16,C 24) -0.01 -0.000006 0.04 0.02 178. D(C 13,C 27,C 14,C 26) -0.04 -0.000013 0.09 0.06 179. D(C 60,C 31,C 9,C 53) 0.01 0.000015 -0.04 -0.03 180. D(C 8,C 32,C 9,C 31) 0.05 0.000024 -0.13 -0.08 181. D(C 55,C 34,C 6,C 56) 0.00 -0.000003 0.01 0.01 182. D(C 5,C 35,C 6,C 34) -0.02 -0.000006 0.04 0.02 183. D(C 3,C 37,C 4,C 36) -0.04 -0.000014 0.10 0.05 184. D(C 2,C 40,C 39,C 1) -0.00 -0.000007 0.00 -0.00 185. D(C 39,C 40,C 38,C 59) -0.04 -0.000019 0.12 0.08 186. D(C 1,C 41,C 0,C 42) 0.03 0.000011 -0.07 -0.04 187. D(C 20,C 41,C 39,C 40) -0.01 -0.000005 0.03 0.02 188. D(C 0,C 42,C 21,C 19) 0.05 0.000020 -0.12 -0.07 189. D(C 61,C 42,C 0,C 20) 0.01 0.000011 -0.03 -0.02 190. D(C 18,C 44,C 23,C 17) 0.00 0.000009 -0.00 0.00 191. D(C 23,C 44,C 22,C 43) 0.03 0.000018 -0.09 -0.06 192. D(C 17,C 45,C 24,C 16) 0.00 0.000000 0.00 0.00 193. D(C 24,C 45,C 23,C 44) -0.00 0.000005 -0.02 -0.02 194. D(C 16,C 46,C 15,C 47) -0.02 -0.000008 0.05 0.03 195. D(C 14,C 48,C 13,C 49) -0.03 -0.000014 0.07 0.03 196. D(C 13,C 49,C 28,C 12) -0.00 -0.000015 0.01 0.00 197. D(C 28,C 49,C 13,C 27) -0.02 -0.000016 0.04 0.02 198. D(C 12,C 50,C 29,C 11) -0.00 -0.000007 0.00 -0.00 199. D(C 29,C 50,C 28,C 49) -0.04 -0.000020 0.12 0.08 200. D(C 30,C 51,C 29,C 50) -0.01 -0.000005 0.03 0.02 201. D(C 11,C 51,C 10,C 52) 0.03 0.000012 -0.07 -0.05 202. D(C 60,C 52,C 10,C 30) 0.02 0.000011 -0.05 -0.03 203. D(C 10,C 52,C 31,C 9) 0.05 0.000020 -0.12 -0.07 204. D(C 8,C 54,C 33,C 7) 0.00 0.000010 -0.00 -0.00 205. D(C 33,C 54,C 32,C 53) 0.04 0.000018 -0.09 -0.05 206. D(C 7,C 55,C 34,C 6) 0.00 0.000000 0.00 0.00 207. D(C 34,C 55,C 33,C 54) 0.00 0.000005 -0.02 -0.02 208. D(C 6,C 56,C 5,C 57) -0.02 -0.000008 0.05 0.03 209. D(C 4,C 58,C 3,C 59) -0.04 -0.000014 0.07 0.03 210. D(C 3,C 59,C 38,C 2) -0.01 -0.000015 0.01 0.00 211. D(C 38,C 59,C 3,C 37) -0.01 -0.000016 0.02 0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.209 %) Internal coordinates : 0.000 s ( 0.492 %) B/P matrices and projection : 0.007 s (49.542 %) Hessian update/contruction : 0.001 s ( 5.511 %) Making the step : 0.004 s (25.691 %) Converting the step to Cartesian: 0.001 s ( 4.440 %) Storing new data : 0.000 s ( 0.270 %) Checking convergence : 0.000 s ( 0.701 %) Final printing : 0.002 s (13.138 %) Total time : 0.015 s Time for energy+gradient : 83.335 s Time for complete geometry iter : 95.080 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.350046 2.521784 0.011537 C 11.013771 6.093924 0.014899 C 8.674540 9.105020 0.012531 C 5.543418 11.282473 0.005998 C 1.907098 12.428729 -0.002104 C -1.906399 12.428296 -0.009664 C -5.542476 11.281245 -0.013869 C -8.673607 9.103644 -0.013408 C -11.014397 6.093668 -0.008273 C -12.352588 2.522277 0.000107 C -12.384273 -2.547228 0.011349 C -11.071093 -6.126945 0.015125 C -8.717994 -9.126981 0.012867 C -5.557905 -11.260479 0.006087 C -1.905883 -12.360891 -0.002219 C 1.908471 -12.365252 -0.009848 C 5.560565 -11.265712 -0.014122 C 8.717503 -9.127800 -0.013563 C 11.068599 -6.126068 -0.008097 C 12.383093 -2.547313 0.000559 C 12.024880 3.755417 0.013312 C 12.568194 -1.284983 0.003636 C 11.629155 -4.980766 -0.005467 C 9.604879 -8.211137 -0.012258 C 6.683791 -10.662084 -0.014516 C 3.160605 -12.120614 -0.011730 C -0.636732 -12.484013 -0.004944 C -4.378537 -11.747282 0.003402 C -7.739071 -9.944284 0.010876 C -10.393817 -7.208284 0.015006 C -12.070654 -3.783383 0.013280 C -12.552871 1.262982 0.003152 C -11.579587 4.949813 -0.005756 C -9.553929 8.181232 -0.012192 C -6.657783 10.661527 -0.014266 C -3.154976 12.169957 -0.011517 C 0.637845 12.558151 -0.004800 C 4.372279 11.786684 0.003400 C 7.705301 9.934806 0.010607 C 10.337109 7.174625 0.014687 C 9.554560 8.182333 0.013896 C 11.578016 4.949618 0.014436 C 12.550707 1.262587 0.009263 C 12.069397 -3.783258 -0.002571 C 10.390958 -7.207071 -0.010431 C 7.740244 -9.947064 -0.014334 C 4.381506 -11.753241 -0.013187 C 0.639095 -12.486043 -0.007577 C -3.157815 -12.115129 0.000576 C -6.681871 -10.658238 0.008604 C -9.606582 -8.211461 0.014249 C -11.631251 -4.981429 0.014544 C -12.569333 -1.284852 0.008924 C -12.027220 3.755881 -0.002955 C -10.337042 7.173956 -0.010474 C -7.704297 9.933394 -0.014115 C -4.371436 11.785682 -0.012950 C -0.637172 12.557994 -0.007414 C 3.155738 12.170698 0.000642 C 6.658759 10.662854 0.008419 C -12.626584 -0.010865 0.006104 C 12.625053 -0.011102 0.006548 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.338204 4.765481 0.021801 1 C 6.0000 0 12.011 20.813011 11.515847 0.028155 2 C 6.0000 0 12.011 16.392505 17.205995 0.023681 3 C 6.0000 0 12.011 10.475543 21.320783 0.011335 4 C 6.0000 0 12.011 3.603893 23.486894 -0.003975 5 C 6.0000 0 12.011 -3.602572 23.486076 -0.018262 6 C 6.0000 0 12.011 -10.473763 21.318463 -0.026208 7 C 6.0000 0 12.011 -16.390742 17.203394 -0.025338 8 C 6.0000 0 12.011 -20.814194 11.515363 -0.015633 9 C 6.0000 0 12.011 -23.343008 4.766413 0.000202 10 C 6.0000 0 12.011 -23.402885 -4.813563 0.021447 11 C 6.0000 0 12.011 -20.921334 -11.578248 0.028582 12 C 6.0000 0 12.011 -16.474621 -17.247495 0.024315 13 C 6.0000 0 12.011 -10.502919 -21.279222 0.011502 14 C 6.0000 0 12.011 -3.601597 -23.358698 -0.004192 15 C 6.0000 0 12.011 3.606487 -23.366940 -0.018611 16 C 6.0000 0 12.011 10.507946 -21.289110 -0.026687 17 C 6.0000 0 12.011 16.473693 -17.249042 -0.025630 18 C 6.0000 0 12.011 20.916620 -11.576592 -0.015302 19 C 6.0000 0 12.011 23.400654 -4.813724 0.001056 20 C 6.0000 0 12.011 22.723729 7.096710 0.025157 21 C 6.0000 0 12.011 23.750444 -2.428265 0.006872 22 C 6.0000 0 12.011 21.975918 -9.412284 -0.010331 23 C 6.0000 0 12.011 18.150590 -15.516801 -0.023165 24 C 6.0000 0 12.011 12.630534 -20.148419 -0.027431 25 C 6.0000 0 12.011 5.972678 -22.904641 -0.022167 26 C 6.0000 0 12.011 -1.203248 -23.591365 -0.009342 27 C 6.0000 0 12.011 -8.274235 -22.199145 0.006428 28 C 6.0000 0 12.011 -14.624725 -18.791973 0.020552 29 C 6.0000 0 12.011 -19.641467 -13.621682 0.028356 30 C 6.0000 0 12.011 -22.810231 -7.149557 0.025095 31 C 6.0000 0 12.011 -23.721489 2.386691 0.005957 32 C 6.0000 0 12.011 -21.882248 9.353791 -0.010877 33 C 6.0000 0 12.011 -18.054310 15.460287 -0.023039 34 C 6.0000 0 12.011 -12.581386 20.147366 -0.026959 35 C 6.0000 0 12.011 -5.962040 22.997885 -0.021764 36 C 6.0000 0 12.011 1.205352 23.731466 -0.009070 37 C 6.0000 0 12.011 8.262410 22.273606 0.006424 38 C 6.0000 0 12.011 14.560908 18.774063 0.020043 39 C 6.0000 0 12.011 19.534305 13.558077 0.027755 40 C 6.0000 0 12.011 18.055501 15.462368 0.026259 41 C 6.0000 0 12.011 21.879280 9.353422 0.027280 42 C 6.0000 0 12.011 23.717399 2.385944 0.017505 43 C 6.0000 0 12.011 22.807855 -7.149322 -0.004859 44 C 6.0000 0 12.011 19.636066 -13.619391 -0.019711 45 C 6.0000 0 12.011 14.626941 -18.797226 -0.027086 46 C 6.0000 0 12.011 8.279847 -22.210406 -0.024921 47 C 6.0000 0 12.011 1.207714 -23.595202 -0.014318 48 C 6.0000 0 12.011 -5.967405 -22.894276 0.001089 49 C 6.0000 0 12.011 -12.626907 -20.141151 0.016258 50 C 6.0000 0 12.011 -18.153808 -15.517412 0.026927 51 C 6.0000 0 12.011 -21.979878 -9.413537 0.027484 52 C 6.0000 0 12.011 -23.752596 -2.428019 0.016864 53 C 6.0000 0 12.011 -22.728151 7.097587 -0.005585 54 C 6.0000 0 12.011 -19.534178 13.556813 -0.019794 55 C 6.0000 0 12.011 -14.559011 18.771394 -0.026673 56 C 6.0000 0 12.011 -8.260816 22.271712 -0.024471 57 C 6.0000 0 12.011 -1.204080 23.731169 -0.014011 58 C 6.0000 0 12.011 5.963480 22.999286 0.001212 59 C 6.0000 0 12.011 12.583231 20.149873 0.015910 60 C 6.0000 0 12.011 -23.860785 -0.020532 0.011534 61 C 6.0000 0 12.011 23.857892 -0.020979 0.012374 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.813898427914 0.00000000 0.00000000 C 2 1 0 3.812966241534 162.66716316 0.00000000 C 3 2 1 3.813825356984 162.65808558 0.06823369 C 4 3 2 3.812714947667 162.68051428 0.10071456 C 5 4 3 3.813504825896 162.49741577 0.06913412 C 6 5 4 3.812715808658 162.49784254 0.10547761 C 7 6 5 3.813911850457 162.69109594 0.04868250 C 8 7 6 3.813041249126 162.68863137 0.00000000 C 9 8 7 3.813876701547 162.66941065 359.95096214 C 10 9 8 5.069616696154 159.81730737 359.88144886 C 11 10 9 3.812981601060 159.49679515 359.84138015 C 12 11 10 3.812781030894 162.03567373 359.92608358 C 13 12 11 3.812875598416 162.13379765 0.06175410 C 14 13 12 3.814215688408 162.74359127 0.11291519 C 15 14 13 3.814363850923 163.29717367 0.07516804 C 16 15 14 3.814027182456 163.17889256 0.10511663 C 17 16 15 3.812731338449 162.64911296 0.04997039 C 18 17 16 3.812882734302 162.17582715 0.00000000 C 19 18 17 3.812539995898 162.09879458 359.94094796 C 1 2 3 1.275769108560 5.74360835 180.01334440 C 20 19 18 1.275832893252 168.17357422 359.91763825 C 19 18 17 1.275126150382 168.00922060 359.95418207 C 18 17 16 1.275816623406 168.17610074 0.00000000 C 17 16 15 1.275147790163 168.50161354 0.04313158 C 16 15 14 1.275810194817 168.87944846 0.09280398 C 15 14 13 1.275112468790 168.77265465 0.05778853 C 14 13 12 1.275889685008 168.40433715 0.10217609 C 13 12 11 1.275255638648 167.96748400 0.00000000 C 12 11 10 1.275929928042 168.08463334 359.91630166 C 11 10 9 1.275318986216 165.40599528 359.87539267 C 10 9 8 1.275125851782 168.49604819 359.92330177 C 9 8 7 1.275871752146 168.42299233 359.96219697 C 8 7 6 1.275074092673 168.47978557 0.00000000 C 7 6 5 1.275915067312 168.44986609 0.04266879 C 6 5 4 1.275023784279 168.31651311 0.09339698 C 5 4 3 1.275837262911 168.32605210 0.05158625 C 4 3 2 1.275069961622 168.47776760 0.09181853 C 3 2 1 1.275920349352 168.40998425 0.02682768 C 2 1 21 1.275064132296 168.45777629 179.99963548 C 3 2 1 1.275063998418 5.80162346 180.02720010 C 21 1 22 1.275069844191 174.25075560 359.91561318 C 1 2 3 1.275087300046 168.54428093 0.00000000 C 20 19 18 1.275137603688 5.92699438 179.97346628 C 24 18 25 1.275175748555 173.98730071 0.00000000 C 18 17 16 1.275236688582 5.86783518 180.01467079 C 26 16 27 1.274976632580 174.30825738 0.00000000 C 16 15 14 1.275111934132 5.50127360 180.07317490 C 28 14 29 1.274943694348 174.34032224 0.00000000 C 14 13 12 1.275147002852 5.84160542 180.09017781 C 30 12 31 1.275187792243 173.93738767 0.02883181 C 12 11 10 1.275140471494 5.91370051 179.91670756 C 11 10 9 1.275870546362 8.69803306 179.90881359 C 33 9 34 1.275090754920 174.25776746 0.00000000 C 9 8 7 1.275083729241 5.78316734 179.99545418 C 35 7 36 1.274899616874 174.22956606 0.00000000 C 7 6 5 1.275066331812 5.79587525 180.03630678 C 37 5 38 1.275019475375 174.17081876 0.00000000 C 5 4 3 1.275025094020 5.82029509 180.03866212 C 39 3 41 1.274875719287 174.25763505 0.12185774 C 53 11 31 1.275275754346 174.23312146 359.97245737 C 22 20 44 1.275152355043 174.21362057 359.96438777 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.207223531350 0.00000000 0.00000000 C 2 1 0 7.205461954387 162.66716316 0.00000000 C 3 2 1 7.207085447304 162.65808558 0.06823369 C 4 3 2 7.204987077798 162.68051428 0.10071456 C 5 4 3 7.206479731330 162.49741577 0.06913412 C 6 5 4 7.204988704835 162.49784254 0.10547761 C 7 6 5 7.207248896281 162.69109594 0.04868250 C 8 7 6 7.205603698193 162.68863137 0.00000000 C 9 8 7 7.207182474467 162.66941065 359.95096214 C 10 9 8 9.580187159686 159.81730737 359.88144886 C 11 10 9 7.205490979683 159.49679515 359.84138015 C 12 11 10 7.205111957000 162.03567373 359.92608358 C 13 12 11 7.205290663718 162.13379765 0.06175410 C 14 13 12 7.207823066798 162.74359127 0.11291519 C 15 14 13 7.208103053373 163.29717367 0.07516804 C 16 15 14 7.207466842174 163.17889256 0.10511663 C 17 16 15 7.205018051888 162.64911296 0.04997039 C 18 17 16 7.205304148588 162.17582715 0.00000000 C 19 18 17 7.204656466869 162.09879458 359.94094796 C 1 2 3 2.410854225295 5.74360835 180.01334440 C 20 19 18 2.410974760894 168.17357422 359.91763825 C 19 18 17 2.409639210422 168.00922060 359.95418207 C 18 17 16 2.410944015342 168.17610074 0.00000000 C 17 16 15 2.409680103683 168.50161354 0.04313158 C 16 15 14 2.410931867068 168.87944846 0.09280398 C 15 14 13 2.409613355961 168.77265465 0.05778853 C 14 13 12 2.411082081761 168.40433715 0.10217609 C 13 12 11 2.409883907783 167.96748400 0.00000000 C 12 11 10 2.411158130073 168.08463334 359.91630166 C 11 10 9 2.410003617338 165.40599528 359.87539267 C 10 9 8 2.409638646151 168.49604819 359.92330177 C 9 8 7 2.411048193563 168.42299233 359.96219697 C 8 7 6 2.409540835610 168.47978557 0.00000000 C 7 6 5 2.411130047364 168.44986609 0.04266879 C 6 5 4 2.409445766524 168.31651311 0.09339698 C 5 4 3 2.410983018354 168.32605210 0.05158625 C 4 3 2 2.409533029055 168.47776760 0.09181853 C 3 2 1 2.411140028973 168.40998425 0.02682768 C 2 1 21 2.409522013225 168.45777629 179.99963548 C 3 2 1 2.409521760233 5.80162346 180.02720010 C 21 1 22 2.409532807143 174.25075560 359.91561318 C 1 2 3 2.409565793927 168.54428093 0.00000000 C 20 19 18 2.409660854036 5.92699438 179.97346628 C 24 18 25 2.409732937387 173.98730071 0.00000000 C 18 17 16 2.409848097348 5.86783518 180.01467079 C 26 16 27 2.409356662725 174.30825738 0.00000000 C 16 15 14 2.409612345604 5.50127360 180.07317490 C 28 14 29 2.409294418488 174.34032224 0.00000000 C 14 13 12 2.409678615882 5.84160542 180.09017781 C 30 12 31 2.409755696659 173.93738767 0.02883181 C 12 11 10 2.409666273403 5.91370051 179.91670756 C 11 10 9 2.411045914961 8.69803306 179.90881359 C 33 9 34 2.409572322694 174.25776746 0.00000000 C 9 8 7 2.409559046084 5.78316734 179.99545418 C 35 7 36 2.409211124133 174.22956606 0.00000000 C 7 6 5 2.409526169707 5.79587525 180.03630678 C 37 5 38 2.409437623875 174.17081876 0.00000000 C 5 4 3 2.409448241575 5.82029509 180.03866212 C 39 3 41 2.409165964238 174.25763505 0.12185774 C 53 11 31 2.409921920944 174.23312146 359.97245737 C 22 20 44 2.409688730056 174.21362057 359.96438777 ************************************************************ * 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69502 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.493778355602 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.054e-10 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.226 sec Total time needed ... 0.431 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 ... 1.0000e-11 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 ... 375868 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 11.6 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.3988018550890047 0.00e+00 1.63e-04 4.04e-04 5.28e-03 0.700 1.9 Warning: op=0 Small HOMO/LUMO gap ( 0.026) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3991872381302528 -3.85e-04 1.41e-04 3.25e-04 3.73e-03 0.700 2.7 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -2360.3994625945751977 -2.75e-04 3.29e-04 7.19e-04 2.61e-03 2.6 *** Restarting incremental Fock matrix formation *** 4 -2360.4001058894054950 -6.43e-04 2.62e-05 6.44e-05 2.15e-05 1.6 5 -2360.4001059744196027 -8.50e-08 2.37e-05 5.64e-05 2.34e-05 1.5 6 -2360.4001061489689164 -1.75e-07 1.47e-05 4.34e-05 8.85e-06 1.6 7 -2360.4001060581449565 9.08e-08 8.57e-06 2.71e-05 1.23e-05 2.7 8 -2360.4001060654827597 -7.34e-09 6.83e-06 2.47e-05 4.01e-06 1.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40010612291644 Eh -64229.75227 eV Components: Nuclear Repulsion : 3936.49377835560244 Eh 107117.44145 eV Electronic Energy : -6296.89388447851888 Eh -171347.19372 eV One Electron Energy: -10993.93147084421253 Eh -299160.08433 eV Two Electron Energy: 4697.03758636569364 Eh 127812.89061 eV Virial components: Potential Energy : -4711.04410739041123 Eh -128194.02742 eV Kinetic Energy : 2350.64400126749479 Eh 63964.27516 eV Virial Ratio : 2.00415039659351 DFT components: N(Alpha) : 185.999999474141 electrons N(Beta) : 185.999999474141 electrons N(Total) : 371.999998948281 electrons E(X) : -321.813625605076 Eh E(C) : -12.136621183793 Eh E(XC) : -333.950246788869 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.3378e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4669e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.8268e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6100e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.0144e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6007e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 27 sec Finished LeanSCF after 28.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 66.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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: 68.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023691312 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225750 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420571685014 ------------------------- -------------------- ************************************************************ * 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 : 0.000018854 0.000003974 0.000000077 2 C : 0.000016924 0.000009434 0.000000098 3 C : 0.000013341 0.000014076 0.000000072 4 C : 0.000008552 0.000017391 0.000000028 5 C : 0.000002986 0.000019349 -0.000000010 6 C : -0.000002991 0.000019347 -0.000000057 7 C : -0.000008549 0.000017376 -0.000000079 8 C : -0.000013315 0.000014052 -0.000000079 9 C : -0.000016915 0.000009445 -0.000000054 10 C : -0.000018906 0.000003980 -0.000000007 11 C : -0.000019319 -0.000003856 0.000000075 12 C : -0.000017567 -0.000009764 0.000000103 13 C : -0.000013607 -0.000014641 0.000000078 14 C : -0.000008255 -0.000017446 0.000000027 15 C : -0.000002723 -0.000018481 -0.000000012 16 C : 0.000002707 -0.000018612 -0.000000057 17 C : 0.000008317 -0.000017536 -0.000000082 18 C : 0.000013596 -0.000014589 -0.000000083 19 C : 0.000017506 -0.000009739 -0.000000053 20 C : 0.000019356 -0.000003869 0.000000000 21 C : 0.000018364 0.000005836 0.000000092 22 C : 0.000019505 -0.000001859 0.000000021 23 C : 0.000018326 -0.000007824 -0.000000039 24 C : 0.000015123 -0.000013167 -0.000000077 25 C : 0.000010149 -0.000016762 -0.000000086 26 C : 0.000004565 -0.000018462 -0.000000067 27 C : -0.000000919 -0.000018540 -0.000000026 28 C : -0.000006395 -0.000017965 0.000000015 29 C : -0.000011871 -0.000015773 0.000000056 30 C : -0.000016517 -0.000011594 0.000000099 31 C : -0.000018939 -0.000005848 0.000000093 32 C : -0.000019254 0.000002065 0.000000012 33 C : -0.000017742 0.000007676 -0.000000042 34 C : -0.000014686 0.000012657 -0.000000074 35 C : -0.000010234 0.000016408 -0.000000082 36 C : -0.000004923 0.000018893 -0.000000067 37 C : 0.000001001 0.000019564 -0.000000024 38 C : 0.000006774 0.000018223 0.000000017 39 C : 0.000011835 0.000015314 0.000000053 40 C : 0.000015909 0.000011113 0.000000092 41 C : 0.000014717 0.000012673 0.000000084 42 C : 0.000017718 0.000007655 0.000000098 43 C : 0.000019230 0.000002073 0.000000061 44 C : 0.000018965 -0.000005871 -0.000000023 45 C : 0.000016422 -0.000011525 -0.000000068 46 C : 0.000011918 -0.000015782 -0.000000086 47 C : 0.000006445 -0.000018097 -0.000000076 48 C : 0.000000882 -0.000018610 -0.000000044 49 C : -0.000004547 -0.000018320 0.000000001 50 C : -0.000010096 -0.000016727 0.000000041 51 C : -0.000015173 -0.000013231 0.000000091 52 C : -0.000018357 -0.000007822 0.000000101 53 C : -0.000019465 -0.000001863 0.000000055 54 C : -0.000018415 0.000005855 -0.000000028 55 C : -0.000015884 0.000011111 -0.000000067 56 C : -0.000011819 0.000015291 -0.000000082 57 C : -0.000006776 0.000018214 -0.000000075 58 C : -0.000001005 0.000019563 -0.000000044 59 C : 0.000004919 0.000018899 0.000000003 60 C : 0.000010241 0.000016425 0.000000039 61 C : -0.000019494 0.000000114 0.000000031 62 C : 0.000019509 0.000000129 0.000000039 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 ... 0.0001534226 RMS gradient ... 0.0000112495 MAX gradient ... 0.0000195639 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000054799 0.000041097 -0.000000963 2 C : 0.000033040 0.000003910 0.000001746 3 C : 0.000019844 0.000002781 0.000006067 4 C : -0.000003631 -0.000015121 0.000000506 5 C : 0.000016535 0.000003201 0.000002061 6 C : -0.000019418 0.000004601 -0.000002132 7 C : 0.000027851 -0.000005527 0.000000083 8 C : -0.000034618 -0.000016098 0.000001224 9 C : -0.000028008 -0.000006806 0.000003405 10 C : 0.000046012 0.000075840 0.000004122 11 C : -0.000110402 0.000303923 -0.000000717 12 C : -0.000039693 0.000021255 0.000001199 13 C : -0.000153059 0.000063523 0.000007036 14 C : -0.000024360 0.000000435 0.000000092 15 C : -0.000077828 0.000016682 0.000002159 16 C : 0.000085172 -0.000000499 -0.000002217 17 C : 0.000019675 -0.000003880 0.000000073 18 C : 0.000115109 0.000074609 0.000001651 19 C : 0.000034151 -0.000027894 0.000004047 20 C : 0.000036835 0.000099809 0.000003849 21 C : 0.000029100 -0.000010877 0.000002705 22 C : -0.000070476 -0.000064550 0.000000402 23 C : -0.000058589 0.000005610 0.000000276 24 C : -0.000025326 -0.000092253 -0.000001670 25 C : 0.000164271 0.000092916 -0.000000551 26 C : 0.000076895 -0.000003968 0.000002414 27 C : 0.000079873 0.000085793 0.000003326 28 C : 0.000228825 -0.000021966 0.000002722 29 C : 0.000268229 -0.000109992 -0.000006882 30 C : -0.000040049 -0.000035732 -0.000001232 31 C : -0.000039959 -0.000065487 0.000003320 32 C : 0.000055239 0.000128178 -0.000001196 33 C : 0.000018502 -0.000020788 0.000000207 34 C : -0.000022952 0.000008081 -0.000001331 35 C : -0.000148597 -0.000071241 -0.000000417 36 C : -0.000139430 -0.000009933 0.000002190 37 C : -0.000037666 -0.000008304 0.000003746 38 C : -0.000206023 0.000022813 0.000002475 39 C : -0.000181175 0.000094343 -0.000006315 40 C : -0.000007236 -0.000028176 -0.000001982 41 C : 0.000013225 0.000020354 0.000000693 42 C : -0.000019415 -0.000025349 0.000000786 43 C : -0.000059681 0.000011446 0.000004333 44 C : 0.000039223 -0.000084338 -0.000006014 45 C : 0.000028949 0.000064564 -0.000003316 46 C : -0.000224982 -0.000148053 -0.000001490 47 C : -0.000171286 -0.000030491 -0.000001359 48 C : -0.000062241 0.000013286 -0.000003066 49 C : -0.000139403 -0.000017274 -0.000004020 50 C : -0.000166273 0.000045843 -0.000000555 51 C : 0.000043479 -0.000089279 0.000000889 52 C : 0.000120672 -0.000234527 0.000001008 53 C : 0.000074044 -0.000180827 0.000003776 54 C : -0.000042585 -0.000002211 -0.000005651 55 C : 0.000017544 -0.000003185 -0.000002715 56 C : 0.000181721 0.000102662 -0.000001057 57 C : 0.000208019 0.000024020 -0.000001121 58 C : 0.000039783 -0.000009384 -0.000003629 59 C : 0.000136614 -0.000008996 -0.000003654 60 C : 0.000156660 -0.000086140 -0.000000647 61 C : -0.000098949 0.000057782 -0.000004290 62 C : 0.000093021 0.000049787 -0.000004399 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000004108 0.0000016035 0.0000005627 Norm of the Cartesian gradient ... 0.0010181713 RMS gradient ... 0.0000746559 MAX gradient ... 0.0003039233 ------- TIMINGS ------- Total SCF gradient time .... 1.324 sec Densities .... 0.042 sec ( 3.2%) One electron gradient .... 0.085 sec ( 6.4%) RI-J Coulomb gradient .... 0.401 sec ( 30.3%) XC gradient .... 0.674 sec ( 50.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420571685 Eh Current gradient norm .... 0.001018171 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 .... 0.999836085 Lowest eigenvalues of augmented Hessian: -0.000001734 0.001187409 0.005814600 0.009998685 0.009999872 Length of the computed step .... 0.018108306 The final length of the internal step .... 0.018108306 Converting the step to Cartesian space: Initial RMS(Int)= 0.0012466272 Transforming coordinates: Iter 0: RMS(Cart)= 0.0086511516 RMS(Int)= 0.0012453941 Iter 5: RMS(Cart)= 0.0000004418 RMS(Int)= 0.0000000651 done Storing new coordinates .... done The predicted energy change is .... -0.000000867 Previously predicted energy change .... -0.000001342 Actually observed energy change .... -0.000001243 Ratio of predicted to observed change .... 0.925661574 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000012425 0.0000050000 YES RMS gradient 0.0000510755 0.0001000000 YES MAX gradient 0.0002683769 0.0003000000 YES RMS step 0.0012466272 0.0020000000 YES MAX step 0.0082331830 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0044 Max(Angles) 0.03 Max(Dihed) 0.07 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 3,C 0) 11.0941 -0.000007 -0.0008 11.0934 2. B(C 6,C 0) 19.9216 -0.000033 0.0001 19.9217 3. B(C 6,C 3) 11.0859 -0.000036 0.0001 11.0860 4. B(C 9,C 3) 19.9251 -0.000031 0.0003 19.9254 5. B(C 9,C 6) 11.0949 -0.000012 -0.0007 11.0942 6. B(C 9,C 0) 24.7026 -0.000013 0.0019 24.7046 7. B(C 20,C 0) 1.2758 -0.000021 0.0000 1.2758 8. B(C 21,C 19) 1.2758 -0.000004 0.0000 1.2758 9. B(C 22,C 18) 1.2751 0.000014 -0.0000 1.2751 10. B(C 23,C 3) 19.9122 0.000010 -0.0023 19.9099 11. B(C 23,C 6) 24.6859 0.000000 -0.0028 24.6832 12. B(C 23,C 17) 1.2758 -0.000006 0.0000 1.2758 13. B(C 23,C 9) 24.4405 0.000028 -0.0010 24.4395 14. B(C 23,C 0) 11.0785 0.000012 0.0004 11.0788 15. B(C 24,C 16) 1.2751 0.000048 -0.0000 1.2751 16. B(C 25,C 15) 1.2758 -0.000035 0.0000 1.2758 17. B(C 26,C 23) 11.0972 -0.000007 -0.0001 11.0971 18. B(C 26,C 0) 19.8452 -0.000023 0.0034 19.8485 19. B(C 26,C 3) 24.5569 -0.000030 0.0019 24.5588 20. B(C 26,C 6) 24.2663 -0.000024 0.0017 24.2680 21. B(C 26,C 14) 1.2751 0.000049 0.0000 1.2751 22. B(C 26,C 9) 19.0381 0.000013 0.0032 19.0413 23. B(C 27,C 13) 1.2759 0.000060 -0.0000 1.2759 24. B(C 28,C 12) 1.2753 0.000153 -0.0001 1.2752 25. B(C 29,C 23) 20.0238 0.000021 -0.0044 20.0195 26. B(C 29,C 3) 24.4111 0.000025 -0.0032 24.4079 27. B(C 29,C 11) 1.2759 -0.000001 -0.0000 1.2759 28. B(C 29,C 26) 11.0921 -0.000014 -0.0004 11.0917 29. B(C 29,C 0) 24.7378 0.000017 -0.0017 24.7361 30. B(C 29,C 9) 9.9258 0.000074 0.0000 9.9258 31. B(C 29,C 6) 19.1154 0.000052 -0.0028 19.1126 32. B(C 30,C 10) 1.2753 0.000268 -0.0001 1.2752 33. B(C 31,C 9) 1.2751 -0.000048 -0.0000 1.2751 34. B(C 32,C 8) 1.2759 0.000009 -0.0000 1.2759 35. B(C 33,C 7) 1.2751 0.000028 -0.0000 1.2750 36. B(C 34,C 6) 1.2759 0.000022 0.0000 1.2759 37. B(C 35,C 5) 1.2750 0.000002 0.0000 1.2750 38. B(C 36,C 4) 1.2758 0.000019 0.0001 1.2759 39. B(C 37,C 3) 1.2751 0.000071 -0.0000 1.2750 40. B(C 38,C 2) 1.2759 0.000051 0.0000 1.2759 41. B(C 39,C 1) 1.2751 0.000026 0.0000 1.2751 42. B(C 40,C 39) 1.2759 0.000044 -0.0001 1.2758 43. B(C 40,C 2) 1.2751 0.000037 -0.0000 1.2750 44. B(C 41,C 20) 1.2751 -0.000002 0.0000 1.2751 45. B(C 41,C 1) 1.2759 0.000013 -0.0000 1.2758 46. B(C 42,C 0) 1.2751 0.000002 -0.0000 1.2751 47. B(C 43,C 22) 1.2759 0.000031 0.0001 1.2759 48. B(C 43,C 19) 1.2751 0.000099 -0.0001 1.2751 49. B(C 44,C 23) 1.2752 0.000077 -0.0001 1.2751 50. B(C 44,C 18) 1.2758 0.000006 0.0000 1.2759 51. B(C 45,C 24) 1.2757 -0.000140 0.0001 1.2758 52. B(C 45,C 17) 1.2752 0.000129 -0.0000 1.2752 53. B(C 46,C 25) 1.2750 -0.000108 0.0000 1.2750 54. B(C 46,C 16) 1.2759 0.000064 -0.0000 1.2759 55. B(C 47,C 26) 1.2758 -0.000010 0.0000 1.2759 56. B(C 47,C 15) 1.2751 0.000051 0.0000 1.2751 57. B(C 48,C 27) 1.2749 -0.000164 0.0001 1.2750 58. B(C 48,C 14) 1.2758 -0.000033 0.0000 1.2759 59. B(C 49,C 28) 1.2757 -0.000128 0.0001 1.2758 60. B(C 49,C 13) 1.2751 0.000037 -0.0000 1.2751 61. B(C 50,C 29) 1.2752 0.000096 -0.0001 1.2751 62. B(C 50,C 12) 1.2758 -0.000003 0.0000 1.2759 63. B(C 51,C 30) 1.2761 0.000220 -0.0000 1.2761 64. B(C 51,C 11) 1.2751 -0.000041 -0.0001 1.2751 65. B(C 52,C 10) 1.2759 -0.000050 -0.0000 1.2758 66. B(C 53,C 32) 1.2751 -0.000002 0.0001 1.2751 67. B(C 53,C 9) 1.2758 -0.000016 -0.0000 1.2758 68. B(C 54,C 33) 1.2759 0.000020 -0.0001 1.2758 69. B(C 54,C 8) 1.2751 0.000028 0.0000 1.2751 70. B(C 55,C 34) 1.2749 -0.000142 0.0000 1.2749 71. B(C 55,C 7) 1.2759 0.000065 0.0000 1.2760 72. B(C 56,C 35) 1.2757 -0.000134 0.0001 1.2758 73. B(C 56,C 6) 1.2751 0.000070 -0.0000 1.2750 74. B(C 57,C 36) 1.2750 -0.000017 -0.0000 1.2750 75. B(C 57,C 5) 1.2758 0.000021 0.0001 1.2759 76. B(C 58,C 37) 1.2757 -0.000131 0.0001 1.2758 77. B(C 58,C 4) 1.2750 0.000003 0.0000 1.2750 78. B(C 59,C 38) 1.2749 -0.000151 0.0000 1.2749 79. B(C 59,C 3) 1.2759 0.000027 0.0000 1.2759 80. B(C 60,C 52) 1.2753 0.000137 -0.0001 1.2752 81. B(C 60,C 31) 1.2760 0.000082 -0.0001 1.2759 82. B(C 61,C 42) 1.2759 0.000018 0.0000 1.2759 83. B(C 61,C 21) 1.2752 0.000066 -0.0000 1.2751 84. A(C 20,C 0,C 42) 174.29 0.000036 0.00 174.29 85. L(C 39,C 1,C 41,C 20, 1) 174.20 -0.000017 -0.01 174.18 86. L(C 39,C 1,C 41,C 20, 2) 180.00 -0.000004 0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 -0.000003 0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.21 -0.000015 -0.00 174.21 89. A(C 37,C 3,C 59) 174.24 -0.000012 0.02 174.25 90. A(C 36,C 4,C 58) 174.15 -0.000008 -0.01 174.14 91. A(C 35,C 5,C 57) 174.14 -0.000008 -0.01 174.14 92. A(C 34,C 6,C 56) 174.25 -0.000000 0.01 174.26 93. L(C 33,C 7,C 55,C 54, 2) 180.00 0.000003 -0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.23 -0.000020 -0.00 174.23 95. L(C 32,C 8,C 54,C 53, 2) 180.00 0.000002 -0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.21 -0.000000 -0.01 174.19 97. A(C 31,C 9,C 53) 174.26 0.000094 -0.00 174.26 98. A(C 30,C 10,C 52) 174.10 -0.000103 0.01 174.11 99. L(C 29,C 11,C 51,C 30, 1) 174.00 0.000020 -0.01 173.99 100. L(C 29,C 11,C 51,C 30, 2) 180.00 -0.000004 0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.00 -0.000022 0.02 174.02 102. L(C 28,C 12,C 50,C 29, 2) 180.00 -0.000003 0.00 180.00 103. A(C 27,C 13,C 49) 174.25 -0.000014 -0.01 174.24 104. A(C 26,C 14,C 48) 174.43 -0.000002 -0.03 174.41 105. A(C 25,C 15,C 47) 174.38 -0.000014 -0.01 174.37 106. A(C 24,C 16,C 46) 174.21 -0.000002 -0.00 174.21 107. L(C 23,C 17,C 45,C 44, 1) 174.04 0.000008 -0.00 174.04 108. L(C 23,C 17,C 45,C 44, 2) 180.00 0.000003 -0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 174.00 -0.000033 0.01 174.01 110. L(C 22,C 18,C 44,C 43, 2) 180.00 0.000002 -0.00 180.00 111. A(C 21,C 19,C 43) 174.10 -0.000040 0.01 174.11 112. L(C 0,C 20,C 41,C 1, 1) 174.25 0.000000 -0.01 174.24 113. L(C 0,C 20,C 41,C 1, 2) 180.00 0.000004 -0.00 180.00 114. A(C 19,C 21,C 61) 174.21 0.000029 -0.00 174.21 115. A(C 18,C 22,C 43) 174.11 0.000014 0.01 174.11 116. A(C 17,C 23,C 44) 173.99 0.000035 0.01 174.00 117. A(C 16,C 24,C 45) 174.16 -0.000002 -0.00 174.16 118. L(C 15,C 25,C 46,C 47, 2) 180.00 -0.000007 -0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 174.31 -0.000036 -0.00 174.31 120. L(C 14,C 26,C 47,C 48, 2) 180.00 -0.000005 0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.55 0.000043 0.00 174.56 122. L(C 13,C 27,C 48,C 49, 2) 180.00 -0.000008 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.34 0.000024 -0.00 174.34 124. A(C 12,C 28,C 49) 174.17 0.000060 0.00 174.18 125. A(C 11,C 29,C 50) 173.94 0.000106 0.03 173.97 126. L(C 10,C 30,C 51,C 11, 2) 180.00 0.000004 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.09 -0.000092 0.01 174.10 128. A(C 9,C 31,C 60) 174.27 0.000052 -0.01 174.26 129. A(C 8,C 32,C 53) 174.26 0.000039 -0.00 174.25 130. A(C 7,C 33,C 54) 174.20 -0.000031 -0.01 174.19 131. A(C 6,C 34,C 55) 174.23 -0.000025 0.00 174.23 132. L(C 5,C 35,C 56,C 57, 2) 180.00 -0.000006 -0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.16 -0.000020 0.00 174.16 134. L(C 4,C 36,C 57,C 58, 2) 180.00 -0.000004 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.17 0.000018 -0.00 174.17 136. L(C 3,C 37,C 58,C 59, 2) 180.00 -0.000007 0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.23 0.000039 0.01 174.23 138. A(C 2,C 38,C 59) 174.26 0.000024 0.00 174.26 139. A(C 1,C 39,C 40) 174.22 0.000010 -0.00 174.22 140. A(C 2,C 40,C 39) 174.19 -0.000026 -0.01 174.17 141. A(C 1,C 41,C 20) 174.27 0.000026 -0.01 174.26 142. A(C 0,C 42,C 61) 174.29 0.000057 -0.01 174.28 143. L(C 19,C 43,C 22,C 18, 2) 180.00 0.000001 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.06 -0.000080 0.00 174.06 145. A(C 18,C 44,C 23) 174.02 0.000022 0.00 174.03 146. A(C 17,C 45,C 24) 174.12 0.000023 0.02 174.13 147. L(C 16,C 46,C 25,C 24, 2) 180.00 -0.000003 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.28 0.000013 0.00 174.28 149. L(C 15,C 47,C 26,C 25, 1) 174.47 0.000036 -0.02 174.46 150. L(C 15,C 47,C 26,C 25, 2) 180.00 -0.000002 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 -0.000008 -0.00 179.99 152. L(C 14,C 48,C 27,C 26, 1) 174.34 -0.000062 -0.00 174.34 153. A(C 13,C 49,C 28) 174.15 -0.000039 -0.00 174.15 154. A(C 12,C 50,C 29) 173.98 0.000016 -0.01 173.97 155. A(C 11,C 51,C 30) 174.08 -0.000002 0.02 174.10 156. A(C 10,C 52,C 60) 174.23 -0.000024 -0.00 174.23 157. L(C 9,C 53,C 32,C 8, 2) 180.00 0.000001 -0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.22 0.000017 -0.02 174.21 159. A(C 8,C 54,C 33) 174.22 0.000007 -0.00 174.22 160. A(C 7,C 55,C 34) 174.26 0.000009 0.01 174.27 161. L(C 6,C 56,C 35,C 34, 2) 180.00 -0.000003 0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 174.23 0.000046 0.01 174.23 163. L(C 5,C 57,C 36,C 35, 2) 180.00 -0.000002 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.17 0.000019 -0.00 174.17 165. L(C 4,C 58,C 37,C 36, 2) 180.00 -0.000008 -0.00 179.99 166. L(C 4,C 58,C 37,C 36, 1) 174.16 -0.000023 0.00 174.16 167. A(C 3,C 59,C 38) 174.23 -0.000014 0.00 174.23 168. L(C 31,C 60,C 52,C 9, 2) 180.00 0.000001 -0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.12 -0.000092 0.01 174.12 170. L(C 21,C 61,C 42,C 19, 2) 180.00 0.000001 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.10 -0.000064 0.00 174.11 172. D(C 35,C 5,C 4,C 58) 0.08 0.000031 -0.05 0.03 173. D(C 25,C 15,C 14,C 48) 0.08 0.000031 -0.06 0.02 174. D(C 61,C 21,C 19,C 43) -0.04 -0.000020 0.03 -0.01 175. D(C 18,C 22,C 19,C 21) -0.07 -0.000030 0.06 -0.01 176. D(C 45,C 24,C 16,C 46) 0.01 0.000005 -0.00 0.01 177. D(C 15,C 25,C 16,C 24) 0.03 0.000009 -0.01 0.01 178. D(C 13,C 27,C 14,C 26) 0.05 0.000017 -0.04 0.01 179. D(C 60,C 31,C 9,C 53) -0.02 -0.000020 0.02 -0.01 180. D(C 8,C 32,C 9,C 31) -0.07 -0.000029 0.06 -0.01 181. D(C 55,C 34,C 6,C 56) 0.01 0.000006 -0.00 0.01 182. D(C 5,C 35,C 6,C 34) 0.02 0.000009 -0.01 0.02 183. D(C 3,C 37,C 4,C 36) 0.05 0.000016 -0.04 0.01 184. D(C 2,C 40,C 39,C 1) 0.00 0.000008 -0.00 -0.00 185. D(C 39,C 40,C 38,C 59) 0.08 0.000024 -0.06 0.02 186. D(C 1,C 41,C 0,C 42) -0.04 -0.000016 0.02 -0.02 187. D(C 20,C 41,C 39,C 40) 0.03 0.000006 -0.03 -0.00 188. D(C 0,C 42,C 21,C 19) -0.07 -0.000027 0.04 -0.02 189. D(C 61,C 42,C 0,C 20) -0.02 -0.000014 0.01 -0.01 190. D(C 18,C 44,C 23,C 17) 0.00 -0.000011 0.00 0.00 191. D(C 23,C 44,C 22,C 43) -0.05 -0.000022 0.06 0.00 192. D(C 17,C 45,C 24,C 16) 0.00 0.000001 0.00 0.01 193. D(C 24,C 45,C 23,C 44) -0.02 -0.000005 0.02 0.01 194. D(C 16,C 46,C 15,C 47) 0.03 0.000010 -0.02 0.01 195. D(C 14,C 48,C 13,C 49) 0.04 0.000017 -0.02 0.02 196. D(C 13,C 49,C 28,C 12) 0.01 0.000019 -0.00 0.00 197. D(C 28,C 49,C 13,C 27) 0.02 0.000021 -0.02 0.00 198. D(C 12,C 50,C 29,C 11) -0.00 0.000008 0.00 0.00 199. D(C 29,C 50,C 28,C 49) 0.08 0.000026 -0.07 0.02 200. D(C 30,C 51,C 29,C 50) 0.02 0.000005 -0.02 -0.00 201. D(C 11,C 51,C 10,C 52) -0.04 -0.000018 0.03 -0.02 202. D(C 60,C 52,C 10,C 30) -0.03 -0.000016 0.02 -0.01 203. D(C 10,C 52,C 31,C 9) -0.07 -0.000028 0.05 -0.02 204. D(C 8,C 54,C 33,C 7) 0.00 -0.000010 0.00 0.00 205. D(C 33,C 54,C 32,C 53) -0.04 -0.000020 0.04 -0.00 206. D(C 7,C 55,C 34,C 6) 0.00 0.000002 0.00 0.01 207. D(C 34,C 55,C 33,C 54) -0.01 -0.000003 0.01 0.00 208. D(C 6,C 56,C 5,C 57) 0.03 0.000010 -0.02 0.01 209. D(C 4,C 58,C 3,C 59) 0.04 0.000016 -0.02 0.02 210. D(C 3,C 59,C 38,C 2) 0.00 0.000018 -0.00 0.00 211. D(C 38,C 59,C 3,C 37) 0.01 0.000020 -0.01 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.213 %) Internal coordinates : 0.000 s ( 0.493 %) B/P matrices and projection : 0.007 s (49.440 %) Hessian update/contruction : 0.001 s ( 5.252 %) Making the step : 0.004 s (25.653 %) Converting the step to Cartesian: 0.001 s ( 5.112 %) Storing new data : 0.000 s ( 0.267 %) Checking convergence : 0.000 s ( 0.680 %) Final printing : 0.002 s (12.890 %) Total time : 0.015 s Time for energy+gradient : 88.758 s Time for complete geometry iter : 100.613 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.350952 2.522573 0.001632 C 11.015403 6.094985 0.003881 C 8.675546 9.105405 0.004514 C 5.543503 11.281651 0.003494 C 1.907142 12.428019 0.001343 C -1.906447 12.427563 -0.001303 C -5.542533 11.280310 -0.003382 C -8.674501 9.103800 -0.004284 C -11.016022 6.094564 -0.003747 C -12.353606 2.522953 -0.001870 C -12.382569 -2.546337 0.001685 C -11.068698 -6.125651 0.003714 C -8.716415 -9.126246 0.004253 C -5.557725 -11.261798 0.003281 C -1.906092 -12.363734 0.001348 C 1.908275 -12.367643 -0.001008 C 5.559921 -11.266411 -0.003057 C 8.715883 -9.126997 -0.004207 C 11.066489 -6.124899 -0.003950 C 12.381842 -2.546477 -0.002158 C 12.026241 3.756340 0.002542 C 12.567506 -1.284216 -0.001289 C 11.627180 -4.979717 -0.003519 C 9.602962 -8.210017 -0.004291 C 6.682804 -10.662219 -0.003569 C 3.160337 -12.122441 -0.001753 C -0.636926 -12.486747 0.000581 C -4.378606 -11.749141 0.002726 C -7.738075 -9.944155 0.004053 C -10.391359 -7.206943 0.004081 C -12.068503 -3.782255 0.002507 C -12.553315 1.263605 -0.001032 C -11.581179 4.950712 -0.003259 C -9.555202 8.181797 -0.004266 C -6.658030 10.660932 -0.003837 C -3.155007 12.169054 -0.002092 C 0.637839 12.557478 0.000475 C 4.372347 11.785734 0.002885 C 7.705926 9.934757 0.004315 C 10.338602 7.175608 0.004293 C 9.555941 8.183113 0.004507 C 11.579569 4.950650 0.003294 C 12.551182 1.263329 0.000659 C 12.067755 -3.782267 -0.002920 C 10.388880 -7.205960 -0.004206 C 7.738908 -9.946535 -0.003957 C 4.381112 -11.754477 -0.002448 C 0.638927 -12.488775 -0.000227 C -3.157954 -12.117495 0.002067 C -6.681290 -10.658882 0.003728 C -9.604718 -8.210433 0.004262 C -11.628750 -4.980163 0.003186 C -12.568318 -1.284085 0.000790 C -12.028716 3.756686 -0.002633 C -10.338471 7.174734 -0.004088 C -7.704823 9.933127 -0.004141 C -4.371496 11.784662 -0.002797 C -0.637173 12.557314 -0.000443 C 3.155771 12.169837 0.002150 C 6.659078 10.662438 0.003974 C -12.626201 -0.010216 -0.000142 C 12.624896 -0.010400 -0.000348 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.339916 4.766973 0.003083 1 C 6.0000 0 12.011 20.816095 11.517853 0.007335 2 C 6.0000 0 12.011 16.394405 17.206722 0.008531 3 C 6.0000 0 12.011 10.475703 21.319231 0.006603 4 C 6.0000 0 12.011 3.603976 23.485552 0.002538 5 C 6.0000 0 12.011 -3.602663 23.484690 -0.002462 6 C 6.0000 0 12.011 -10.473869 21.316697 -0.006390 7 C 6.0000 0 12.011 -16.392431 17.203688 -0.008095 8 C 6.0000 0 12.011 -20.817265 11.517056 -0.007080 9 C 6.0000 0 12.011 -23.344931 4.767690 -0.003534 10 C 6.0000 0 12.011 -23.399665 -4.811880 0.003184 11 C 6.0000 0 12.011 -20.916809 -11.575804 0.007018 12 C 6.0000 0 12.011 -16.471638 -17.246105 0.008037 13 C 6.0000 0 12.011 -10.502578 -21.281714 0.006201 14 C 6.0000 0 12.011 -3.601991 -23.364072 0.002548 15 C 6.0000 0 12.011 3.606117 -23.371458 -0.001906 16 C 6.0000 0 12.011 10.506729 -21.290431 -0.005776 17 C 6.0000 0 12.011 16.470631 -17.247525 -0.007951 18 C 6.0000 0 12.011 20.912633 -11.574382 -0.007465 19 C 6.0000 0 12.011 23.398291 -4.812143 -0.004078 20 C 6.0000 0 12.011 22.726301 7.098453 0.004804 21 C 6.0000 0 12.011 23.749145 -2.426817 -0.002435 22 C 6.0000 0 12.011 21.972186 -9.410301 -0.006649 23 C 6.0000 0 12.011 18.146969 -15.514683 -0.008109 24 C 6.0000 0 12.011 12.628670 -20.148673 -0.006745 25 C 6.0000 0 12.011 5.972171 -22.908093 -0.003313 26 C 6.0000 0 12.011 -1.203616 -23.596532 0.001098 27 C 6.0000 0 12.011 -8.274366 -22.202658 0.005151 28 C 6.0000 0 12.011 -14.622843 -18.791730 0.007659 29 C 6.0000 0 12.011 -19.636823 -13.619149 0.007711 30 C 6.0000 0 12.011 -22.806165 -7.147425 0.004737 31 C 6.0000 0 12.011 -23.722328 2.387867 -0.001950 32 C 6.0000 0 12.011 -21.885256 9.355490 -0.006159 33 C 6.0000 0 12.011 -18.056714 15.461355 -0.008061 34 C 6.0000 0 12.011 -12.581853 20.146242 -0.007251 35 C 6.0000 0 12.011 -5.962100 22.996180 -0.003952 36 C 6.0000 0 12.011 1.205341 23.730195 0.000897 37 C 6.0000 0 12.011 8.262539 22.271810 0.005452 38 C 6.0000 0 12.011 14.562091 18.773969 0.008155 39 C 6.0000 0 12.011 19.537126 13.559934 0.008113 40 C 6.0000 0 12.011 18.058111 15.463842 0.008517 41 C 6.0000 0 12.011 21.882215 9.355373 0.006225 42 C 6.0000 0 12.011 23.718296 2.387346 0.001245 43 C 6.0000 0 12.011 22.804753 -7.147449 -0.005517 44 C 6.0000 0 12.011 19.632137 -13.617290 -0.007948 45 C 6.0000 0 12.011 14.624417 -18.796227 -0.007478 46 C 6.0000 0 12.011 8.279101 -22.212743 -0.004625 47 C 6.0000 0 12.011 1.207398 -23.600364 -0.000430 48 C 6.0000 0 12.011 -5.967669 -22.898746 0.003906 49 C 6.0000 0 12.011 -12.625809 -20.142369 0.007045 50 C 6.0000 0 12.011 -18.150287 -15.515469 0.008054 51 C 6.0000 0 12.011 -21.975152 -9.411144 0.006021 52 C 6.0000 0 12.011 -23.750679 -2.426569 0.001494 53 C 6.0000 0 12.011 -22.730979 7.099108 -0.004975 54 C 6.0000 0 12.011 -19.536880 13.558282 -0.007724 55 C 6.0000 0 12.011 -14.560005 18.770889 -0.007826 56 C 6.0000 0 12.011 -8.260931 22.269783 -0.005286 57 C 6.0000 0 12.011 -1.204082 23.729884 -0.000837 58 C 6.0000 0 12.011 5.963544 22.997659 0.004064 59 C 6.0000 0 12.011 12.583833 20.149088 0.007510 60 C 6.0000 0 12.011 -23.860061 -0.019306 -0.000269 61 C 6.0000 0 12.011 23.857596 -0.019652 -0.000657 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.813898675795 0.00000000 0.00000000 C 2 1 0 3.812815030508 162.64203048 0.00000000 C 3 2 1 3.813887408616 162.64907638 0.00000000 C 4 3 2 3.812779657713 162.70466863 0.00000000 C 5 4 3 3.813589905365 162.49562532 0.00000000 C 6 5 4 3.812782732693 162.49540072 0.04077381 C 7 6 5 3.813977337231 162.71469546 0.00000000 C 8 7 6 3.812902292838 162.68363763 0.00000000 C 9 8 7 3.813861032562 162.64422526 0.00000000 C 10 9 8 5.069374163427 159.79621948 359.97658522 C 11 10 9 3.812840402120 159.51580493 359.95200618 C 12 11 10 3.812715741184 162.06254010 359.96532033 C 13 12 11 3.812861129013 162.15642179 0.00000000 C 14 13 12 3.814274935587 162.72984160 0.00000000 C 15 14 13 3.814369278932 163.26671790 0.00000000 C 16 15 14 3.814084257305 163.15947737 0.02763104 C 17 16 15 3.812765954021 162.64861534 0.00000000 C 18 17 16 3.812865030790 162.19369068 0.00000000 C 19 18 17 3.812514232171 162.12185154 0.00000000 C 1 2 3 1.275781003082 5.75317749 179.99625457 C 20 19 18 1.275842183274 168.18516844 0.00000000 C 19 18 17 1.275075437624 168.02627265 0.00000000 C 18 17 16 1.275837912787 168.18365174 0.00000000 C 17 16 15 1.275113511756 168.49834882 0.00000000 C 16 15 14 1.275846294735 168.86079080 0.02359225 C 15 14 13 1.275112998866 168.74404524 0.00000000 C 14 13 12 1.275862567792 168.39368852 0.00000000 C 13 12 11 1.275196312336 167.99049120 0.00000000 C 12 11 10 1.275923369764 168.09311109 359.96843282 C 11 10 9 1.275198245471 165.41465209 359.96470566 C 10 9 8 1.275085400127 168.47989303 0.00000000 C 9 8 7 1.275852001236 168.40624228 0.00000000 C 8 7 6 1.275038517242 168.48426504 0.00000000 C 7 6 5 1.275916763241 168.47027559 0.00000000 C 6 5 4 1.275041319302 168.30930622 0.03580025 C 5 4 3 1.275887966310 168.32608348 0.00000000 C 4 3 2 1.275032086893 168.49491062 0.00000000 C 3 2 1 1.275925420679 168.39784928 0.00000000 C 2 1 21 1.275070556495 168.43909501 179.99964597 C 3 2 1 1.275036583054 5.81237731 179.99268634 C 21 1 22 1.275105170553 174.23935883 359.95050039 C 1 2 3 1.275064344959 168.53656853 359.97699938 C 20 19 18 1.275079863559 5.92210474 180.00120532 C 24 18 25 1.275067484796 174.00129044 0.00000000 C 18 17 16 1.275194474008 5.85851513 180.01059297 C 26 16 27 1.275024922807 174.30674696 0.00000000 C 16 15 14 1.275114550689 5.50984403 180.01833609 C 28 14 29 1.275019385847 174.33631069 0.00000000 C 14 13 12 1.275110628354 5.84374248 180.01725869 C 30 12 31 1.275066436735 173.97062678 0.00000000 C 12 11 10 1.275069570283 5.89805351 179.96875750 C 11 10 9 1.275846343874 8.69873409 179.97539216 C 33 9 34 1.275142433772 174.25351725 0.00000000 C 9 8 7 1.275085446352 5.78837374 180.00087943 C 35 7 36 1.274941728600 174.23138520 0.00000000 C 7 6 5 1.275028418847 5.78950826 180.01472876 C 37 5 38 1.275012418203 174.16898256 0.00000000 C 5 4 3 1.275042902503 5.81498866 180.01158119 C 39 3 41 1.274916620510 174.26215665 0.02705898 C 53 11 31 1.275183603298 174.23025959 0.00000000 C 22 20 44 1.275109078511 174.21209836 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.207223999778 0.00000000 0.00000000 C 2 1 0 7.205176206958 162.64203048 0.00000000 C 3 2 1 7.207202707894 162.64907638 0.00000000 C 4 3 2 7.205109362064 162.70466863 0.00000000 C 5 4 3 7.206640508227 162.49562532 0.00000000 C 6 5 4 7.205115172934 162.49540072 0.04077381 C 7 6 5 7.207372648348 162.71469546 0.00000000 C 8 7 6 7.205341108865 162.68363763 0.00000000 C 9 8 7 7.207152864376 162.64422526 0.00000000 C 10 9 8 9.579728839253 159.79621948 359.97658522 C 11 10 9 7.205224152358 159.51580493 359.95200618 C 12 11 10 7.204988577329 162.06254010 359.96532033 C 13 12 11 7.205263320508 162.15642179 0.00000000 C 14 13 12 7.207935027740 162.72984160 0.00000000 C 15 14 13 7.208113310824 163.26671790 0.00000000 C 16 15 14 7.207574698007 163.15947737 0.02763104 C 17 16 15 7.205083465839 162.64861534 0.00000000 C 18 17 16 7.205270693798 162.19369068 0.00000000 C 19 18 17 7.204607780479 162.12185154 0.00000000 C 1 2 3 2.410876702684 5.75317749 179.99625457 C 20 19 18 2.410992316493 168.18516844 0.00000000 C 19 18 17 2.409543377198 168.02627265 0.00000000 C 18 17 16 2.410984246441 168.18365174 0.00000000 C 17 16 15 2.409615326881 168.49834882 0.00000000 C 16 15 14 2.411000086027 168.86079080 0.02359225 C 15 14 13 2.409614357660 168.74404524 0.00000000 C 14 13 12 2.411030837649 168.39368852 0.00000000 C 13 12 11 2.409771797302 167.99049120 0.00000000 C 12 11 10 2.411145736724 168.09311109 359.96843282 C 11 10 9 2.409775450397 165.41465209 359.96470566 C 10 9 8 2.409562203602 168.47989303 0.00000000 C 9 8 7 2.411010869752 168.40624228 0.00000000 C 8 7 6 2.409473607789 168.48426504 0.00000000 C 7 6 5 2.411133252205 168.47027559 0.00000000 C 6 5 4 2.409478902914 168.30930622 0.03580025 C 5 4 3 2.411078833892 168.32608348 0.00000000 C 4 3 2 2.409461456190 168.49491062 0.00000000 C 3 2 1 2.411149612391 168.39784928 0.00000000 C 2 1 21 2.409534153202 168.43909501 179.99964597 C 3 2 1 2.409469952703 5.81237731 179.99268634 C 21 1 22 2.409599564292 174.23935883 359.95050039 C 1 2 3 2.409522415100 168.53656853 359.97699938 C 20 19 18 2.409551741005 5.92210474 180.00120532 C 24 18 25 2.409528348533 174.00129044 0.00000000 C 18 17 16 2.409768323364 5.85851513 180.01059297 C 26 16 27 2.409447918029 174.30674696 0.00000000 C 16 15 14 2.409617290181 5.50984403 180.01833609 C 28 14 29 2.409437454691 174.33631069 0.00000000 C 14 13 12 2.409609878041 5.84374248 180.01725869 C 30 12 31 2.409526367984 173.97062678 0.00000000 C 12 11 10 2.409532289532 5.89805351 179.96875750 C 11 10 9 2.411000178887 8.69873409 179.97539216 C 33 9 34 2.409669981570 174.25351725 0.00000000 C 9 8 7 2.409562290954 5.78837374 180.00087943 C 35 7 36 2.409290703761 174.23138520 0.00000000 C 7 6 5 2.409454524587 5.78950826 180.01472876 C 37 5 38 2.409424287753 174.16898256 0.00000000 C 5 4 3 2.409481894731 5.81498866 180.01158119 C 39 3 41 2.409243256348 174.26215665 0.02705898 C 53 11 31 2.409747780701 174.23025959 0.00000000 C 22 20 44 2.409606949263 174.21209836 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69502 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.511493473151 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.997e-10 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.224 sec Total time needed ... 0.429 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 ... 1.0000e-11 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 ... 375866 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 11.6 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.3998573756507540 0.00e+00 2.38e-04 5.75e-04 3.14e-04 2.7 *** Restarting incremental Fock matrix formation *** 2 -2360.4001036021209075 -2.46e-04 5.18e-05 1.07e-04 3.14e-04 1.6 3 -2360.4001070500598871 -3.45e-06 4.53e-05 1.90e-04 2.99e-05 1.5 4 -2360.4001060923883415 9.58e-07 2.93e-05 1.28e-04 7.84e-05 1.8 5 -2360.4001072848832337 -1.19e-06 1.16e-05 4.99e-05 7.53e-06 1.7 6 -2360.4001072362243576 4.87e-08 8.03e-06 3.34e-05 1.69e-05 2.3 7 -2360.4001073340714356 -9.78e-08 5.19e-06 2.48e-05 3.48e-06 1.8 8 -2360.4001073378603905 -3.79e-09 3.47e-06 1.54e-05 7.00e-06 1.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40010733001691 Eh -64229.75230 eV Components: Nuclear Repulsion : 3936.51149347315095 Eh 107117.92351 eV Electronic Energy : -6296.91160080316786 Eh -171347.67581 eV One Electron Energy: -10993.96688883537354 Eh -299161.04810 eV Two Electron Energy: 4697.05528803220568 Eh 127813.37229 eV Virial components: Potential Energy : -4711.04570771162616 Eh -128194.07097 eV Kinetic Energy : 2350.64560038160926 Eh 63964.31867 eV Virial Ratio : 2.00414971399637 DFT components: N(Alpha) : 185.999999470012 electrons N(Beta) : 185.999999470012 electrons N(Total) : 371.999998940025 electrons E(X) : -321.813959672295 Eh E(C) : -12.136633201129 Eh E(XC) : -333.950592873424 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.7890e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5421e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.4671e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3258e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.0037e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0475e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 27 sec Finished LeanSCF after 27.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 68.2 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023691468 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225752 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420573046675 ------------------------- -------------------- ************************************************************ * 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 : 0.000018869 0.000003970 0.000000011 2 C : 0.000016948 0.000009449 0.000000027 3 C : 0.000013342 0.000014088 0.000000028 4 C : 0.000008535 0.000017370 0.000000019 5 C : 0.000002987 0.000019350 0.000000008 6 C : -0.000002992 0.000019349 -0.000000010 7 C : -0.000008534 0.000017355 -0.000000020 8 C : -0.000013312 0.000014060 -0.000000024 9 C : -0.000016939 0.000009462 -0.000000023 10 C : -0.000018931 0.000003979 -0.000000013 11 C : -0.000019298 -0.000003861 0.000000012 12 C : -0.000017542 -0.000009751 0.000000025 13 C : -0.000013598 -0.000014616 0.000000026 14 C : -0.000008271 -0.000017457 0.000000017 15 C : -0.000002729 -0.000018518 0.000000007 16 C : 0.000002715 -0.000018635 -0.000000005 17 C : 0.000008325 -0.000017534 -0.000000015 18 C : 0.000013589 -0.000014570 -0.000000024 19 C : 0.000017483 -0.000009729 -0.000000026 20 C : 0.000019342 -0.000003873 -0.000000017 21 C : 0.000018389 0.000005838 0.000000019 22 C : 0.000019499 -0.000001866 -0.000000012 23 C : 0.000018304 -0.000007819 -0.000000025 24 C : 0.000015105 -0.000013147 -0.000000025 25 C : 0.000010152 -0.000016755 -0.000000019 26 C : 0.000004576 -0.000018474 -0.000000009 27 C : -0.000000919 -0.000018567 0.000000003 28 C : -0.000006410 -0.000017982 0.000000014 29 C : -0.000011873 -0.000015761 0.000000022 30 C : -0.000016485 -0.000011571 0.000000027 31 C : -0.000018912 -0.000005847 0.000000018 32 C : -0.000019272 0.000002059 -0.000000008 33 C : -0.000017769 0.000007687 -0.000000021 34 C : -0.000014696 0.000012674 -0.000000024 35 C : -0.000010216 0.000016398 -0.000000022 36 C : -0.000004922 0.000018883 -0.000000014 37 C : 0.000001002 0.000019569 0.000000003 38 C : 0.000006766 0.000018202 0.000000017 39 C : 0.000011824 0.000015316 0.000000025 40 C : 0.000015926 0.000011130 0.000000029 41 C : 0.000014731 0.000012693 0.000000030 42 C : 0.000017743 0.000007662 0.000000024 43 C : 0.000019242 0.000002067 0.000000003 44 C : 0.000018947 -0.000005871 -0.000000022 45 C : 0.000016403 -0.000011511 -0.000000026 46 C : 0.000011912 -0.000015763 -0.000000021 47 C : 0.000006456 -0.000018100 -0.000000012 48 C : 0.000000886 -0.000018641 -0.000000001 49 C : -0.000004558 -0.000018344 0.000000010 50 C : -0.000010106 -0.000016728 0.000000019 51 C : -0.000015160 -0.000013213 0.000000027 52 C : -0.000018323 -0.000007812 0.000000023 53 C : -0.000019457 -0.000001872 0.000000005 54 C : -0.000018448 0.000005861 -0.000000018 55 C : -0.000015898 0.000011128 -0.000000024 56 C : -0.000011805 0.000015290 -0.000000024 57 C : -0.000006769 0.000018194 -0.000000017 58 C : -0.000001006 0.000019569 -0.000000004 59 C : 0.000004918 0.000018887 0.000000013 60 C : 0.000010224 0.000016418 0.000000022 61 C : -0.000019494 0.000000106 -0.000000003 62 C : 0.000019509 0.000000122 -0.000000005 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 ... 0.0001534215 RMS gradient ... 0.0000112494 MAX gradient ... 0.0000195694 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000057800 0.000020922 -0.000000841 2 C : 0.000042754 -0.000009965 -0.000000498 3 C : 0.000054434 -0.000036561 0.000001284 4 C : -0.000030833 -0.000011797 0.000000190 5 C : 0.000016122 0.000014335 0.000000716 6 C : -0.000017776 0.000015966 -0.000000868 7 C : 0.000049566 -0.000003782 0.000000135 8 C : -0.000075239 -0.000061512 0.000000036 9 C : -0.000040487 -0.000025294 0.000000301 10 C : 0.000042345 0.000028605 0.000000833 11 C : -0.000085603 0.000247308 -0.000000467 12 C : -0.000061919 0.000034282 -0.000000452 13 C : -0.000143364 0.000079746 0.000001321 14 C : 0.000002233 -0.000015043 0.000000117 15 C : -0.000084069 -0.000006560 0.000000551 16 C : 0.000075850 -0.000010119 -0.000000670 17 C : -0.000009928 -0.000019693 0.000000184 18 C : 0.000129036 0.000076773 -0.000000632 19 C : 0.000039470 -0.000007441 -0.000000120 20 C : 0.000027942 0.000085830 0.000000625 21 C : 0.000052802 -0.000058703 0.000001862 22 C : -0.000070360 -0.000063160 -0.000000082 23 C : -0.000083193 -0.000051608 -0.000000118 24 C : 0.000024942 -0.000013265 -0.000000066 25 C : 0.000080583 0.000033025 -0.000000226 26 C : 0.000026667 -0.000018138 0.000000852 27 C : 0.000078311 0.000102086 0.000000688 28 C : 0.000053198 0.000042676 0.000000786 29 C : 0.000175771 -0.000043916 -0.000001354 30 C : 0.000036108 -0.000080344 0.000000312 31 C : -0.000057234 0.000020052 0.000001389 32 C : 0.000048484 0.000051932 -0.000000323 33 C : 0.000063024 0.000076429 -0.000000052 34 C : -0.000066726 -0.000039263 -0.000000057 35 C : -0.000090892 -0.000025550 -0.000000330 36 C : -0.000126179 -0.000000082 0.000000832 37 C : -0.000076434 -0.000004271 0.000001437 38 C : -0.000125255 -0.000008988 0.000000863 39 C : -0.000138768 0.000061166 -0.000001384 40 C : -0.000105278 0.000088225 0.000000239 41 C : 0.000083382 -0.000058290 0.000000666 42 C : -0.000046631 0.000041149 0.000000214 43 C : -0.000053496 0.000005240 0.000001474 44 C : 0.000063560 -0.000009241 -0.000001128 45 C : -0.000032886 -0.000022089 0.000000051 46 C : -0.000161643 -0.000088556 0.000000348 47 C : -0.000033665 0.000022256 -0.000000531 48 C : -0.000063718 0.000003397 -0.000000668 49 C : -0.000033071 -0.000041957 -0.000001042 50 C : -0.000075306 -0.000015151 -0.000000176 51 C : -0.000031900 -0.000025626 0.000000662 52 C : 0.000144391 -0.000243244 0.000000222 53 C : 0.000076375 -0.000156307 0.000001081 54 C : -0.000079326 -0.000079774 -0.000001201 55 C : 0.000094058 0.000083414 -0.000000351 56 C : 0.000135764 0.000065691 -0.000000181 57 C : 0.000118656 -0.000010204 -0.000000448 58 C : 0.000077310 -0.000005761 -0.000001414 59 C : 0.000130915 -0.000001157 -0.000001152 60 C : 0.000106719 -0.000043809 -0.000000215 61 C : -0.000077276 0.000076008 -0.000001375 62 C : 0.000085486 0.000039707 -0.000001850 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000001497 0.0000010129 0.0000002517 Norm of the Cartesian gradient ... 0.0008305888 RMS gradient ... 0.0000609017 MAX gradient ... 0.0002473079 ------- TIMINGS ------- Total SCF gradient time .... 1.407 sec Densities .... 0.046 sec ( 3.3%) One electron gradient .... 0.085 sec ( 6.0%) RI-J Coulomb gradient .... 0.404 sec ( 28.7%) XC gradient .... 0.689 sec ( 49.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420573047 Eh Current gradient norm .... 0.000830589 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 .... 0.999229651 Lowest eigenvalues of augmented Hessian: -0.000003096 0.000868318 0.005191525 0.009981219 0.009999150 Length of the computed step .... 0.039274415 The final length of the internal step .... 0.039274415 Converting the step to Cartesian space: Initial RMS(Int)= 0.0027037622 Transforming coordinates: Iter 0: RMS(Cart)= 0.0106935055 RMS(Int)= 0.0027027385 Iter 5: RMS(Cart)= 0.0000002486 RMS(Int)= 0.0000000856 done Storing new coordinates .... done The predicted energy change is .... -0.000001551 Previously predicted energy change .... -0.000000867 Actually observed energy change .... -0.000001362 Ratio of predicted to observed change .... 1.569726093 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000013617 0.0000050000 YES RMS gradient 0.0000392035 0.0001000000 YES MAX gradient 0.0002057181 0.0003000000 YES RMS step 0.0027037622 0.0020000000 NO MAX step 0.0173884009 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0092 Max(Angles) 0.06 Max(Dihed) 0.08 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 3,C 0) 11.0934 -0.000010 -0.0010 11.0924 2. B(C 6,C 0) 19.9217 -0.000030 0.0015 19.9232 3. B(C 6,C 3) 11.0860 -0.000028 0.0012 11.0872 4. B(C 9,C 3) 19.9254 -0.000026 0.0018 19.9272 5. B(C 9,C 6) 11.0942 -0.000011 -0.0008 11.0934 6. B(C 9,C 0) 24.7046 -0.000017 0.0050 24.7096 7. B(C 20,C 0) 1.2758 -0.000009 0.0000 1.2758 8. B(C 21,C 19) 1.2758 -0.000024 0.0001 1.2759 9. B(C 22,C 18) 1.2751 -0.000004 -0.0001 1.2750 10. B(C 23,C 3) 19.9099 0.000007 -0.0045 19.9054 11. B(C 23,C 6) 24.6832 0.000003 -0.0052 24.6780 12. B(C 23,C 17) 1.2758 -0.000030 0.0001 1.2759 13. B(C 23,C 9) 24.4395 0.000021 -0.0021 24.4374 14. B(C 23,C 0) 11.0788 0.000007 0.0008 11.0796 15. B(C 24,C 16) 1.2751 0.000019 -0.0001 1.2751 16. B(C 25,C 15) 1.2758 -0.000002 -0.0000 1.2758 17. B(C 26,C 23) 11.0971 -0.000000 -0.0002 11.0969 18. B(C 26,C 0) 19.8485 -0.000020 0.0079 19.8564 19. B(C 26,C 3) 24.5588 -0.000027 0.0053 24.5641 20. B(C 26,C 6) 24.2680 -0.000022 0.0049 24.2730 21. B(C 26,C 14) 1.2751 0.000081 -0.0000 1.2751 22. B(C 26,C 9) 19.0413 0.000002 0.0072 19.0485 23. B(C 27,C 13) 1.2759 0.000012 -0.0001 1.2758 24. B(C 28,C 12) 1.2752 0.000131 -0.0002 1.2750 25. B(C 29,C 23) 20.0195 0.000023 -0.0092 20.0103 26. B(C 29,C 3) 24.4079 0.000020 -0.0064 24.4016 27. B(C 29,C 11) 1.2759 -0.000013 -0.0000 1.2759 28. B(C 29,C 26) 11.0917 -0.000013 -0.0001 11.0915 29. B(C 29,C 0) 24.7361 0.000013 -0.0031 24.7331 30. B(C 29,C 9) 9.9258 0.000051 -0.0008 9.9249 31. B(C 29,C 6) 19.1126 0.000037 -0.0062 19.1064 32. B(C 30,C 10) 1.2752 0.000168 -0.0003 1.2749 33. B(C 31,C 9) 1.2751 -0.000057 -0.0000 1.2750 34. B(C 32,C 8) 1.2759 -0.000007 -0.0000 1.2758 35. B(C 33,C 7) 1.2750 -0.000016 -0.0000 1.2750 36. B(C 34,C 6) 1.2759 0.000025 -0.0000 1.2759 37. B(C 35,C 5) 1.2750 0.000047 -0.0001 1.2750 38. B(C 36,C 4) 1.2759 0.000062 0.0001 1.2760 39. B(C 37,C 3) 1.2750 0.000037 -0.0001 1.2750 40. B(C 38,C 2) 1.2759 0.000067 -0.0000 1.2759 41. B(C 39,C 1) 1.2751 0.000036 -0.0000 1.2751 42. B(C 40,C 39) 1.2758 -0.000097 -0.0001 1.2757 43. B(C 40,C 2) 1.2750 0.000001 -0.0000 1.2750 44. B(C 41,C 20) 1.2751 0.000063 0.0000 1.2751 45. B(C 41,C 1) 1.2758 0.000006 0.0000 1.2759 46. B(C 42,C 0) 1.2751 -0.000003 -0.0000 1.2750 47. B(C 43,C 22) 1.2759 0.000075 0.0001 1.2760 48. B(C 43,C 19) 1.2751 0.000064 -0.0001 1.2749 49. B(C 44,C 23) 1.2751 -0.000028 -0.0002 1.2749 50. B(C 44,C 18) 1.2759 0.000008 0.0000 1.2759 51. B(C 45,C 24) 1.2758 -0.000066 0.0002 1.2759 52. B(C 45,C 17) 1.2752 0.000117 -0.0001 1.2751 53. B(C 46,C 25) 1.2750 -0.000023 0.0001 1.2751 54. B(C 46,C 16) 1.2759 0.000002 -0.0000 1.2758 55. B(C 47,C 26) 1.2759 0.000012 0.0000 1.2759 56. B(C 47,C 15) 1.2751 0.000073 -0.0000 1.2751 57. B(C 48,C 27) 1.2750 -0.000024 0.0002 1.2752 58. B(C 48,C 14) 1.2759 -0.000003 -0.0000 1.2758 59. B(C 49,C 28) 1.2758 -0.000036 0.0001 1.2759 60. B(C 49,C 13) 1.2751 0.000019 -0.0001 1.2750 61. B(C 50,C 29) 1.2751 -0.000030 -0.0002 1.2749 62. B(C 50,C 12) 1.2759 -0.000030 0.0001 1.2759 63. B(C 51,C 30) 1.2761 0.000206 -0.0001 1.2759 64. B(C 51,C 11) 1.2751 -0.000074 -0.0001 1.2750 65. B(C 52,C 10) 1.2758 -0.000091 0.0001 1.2759 66. B(C 53,C 32) 1.2751 0.000088 0.0000 1.2752 67. B(C 53,C 9) 1.2758 -0.000012 0.0000 1.2758 68. B(C 54,C 33) 1.2758 -0.000089 -0.0001 1.2757 69. B(C 54,C 8) 1.2751 0.000034 -0.0000 1.2751 70. B(C 55,C 34) 1.2749 -0.000065 0.0001 1.2750 71. B(C 55,C 7) 1.2760 0.000083 -0.0000 1.2759 72. B(C 56,C 35) 1.2758 -0.000073 0.0002 1.2760 73. B(C 56,C 6) 1.2750 0.000035 -0.0001 1.2750 74. B(C 57,C 36) 1.2750 -0.000014 -0.0000 1.2750 75. B(C 57,C 5) 1.2759 0.000063 0.0001 1.2760 76. B(C 58,C 37) 1.2758 -0.000078 0.0002 1.2759 77. B(C 58,C 4) 1.2750 0.000048 -0.0001 1.2750 78. B(C 59,C 38) 1.2749 -0.000080 0.0001 1.2750 79. B(C 59,C 3) 1.2759 0.000033 0.0000 1.2759 80. B(C 60,C 52) 1.2752 0.000072 -0.0002 1.2750 81. B(C 60,C 31) 1.2759 -0.000003 -0.0001 1.2758 82. B(C 61,C 42) 1.2759 0.000006 0.0000 1.2759 83. B(C 61,C 21) 1.2751 0.000045 -0.0001 1.2750 84. A(C 20,C 0,C 42) 174.29 0.000025 -0.01 174.28 85. L(C 39,C 1,C 41,C 20, 1) 174.18 -0.000021 -0.01 174.18 86. L(C 39,C 1,C 41,C 20, 2) 180.00 -0.000001 0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 -0.000001 0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.21 -0.000006 0.00 174.21 89. A(C 37,C 3,C 59) 174.25 0.000009 0.01 174.26 90. A(C 36,C 4,C 58) 174.14 -0.000031 0.01 174.15 91. A(C 35,C 5,C 57) 174.14 -0.000031 0.01 174.15 92. A(C 34,C 6,C 56) 174.26 0.000019 0.01 174.27 93. L(C 33,C 7,C 55,C 54, 2) 180.00 0.000001 -0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.23 -0.000008 -0.00 174.23 95. L(C 32,C 8,C 54,C 53, 2) 180.00 0.000001 -0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.19 -0.000011 -0.01 174.19 97. A(C 31,C 9,C 53) 174.26 0.000051 -0.01 174.25 98. A(C 30,C 10,C 52) 174.11 -0.000053 0.01 174.12 99. L(C 29,C 11,C 51,C 30, 1) 173.99 0.000003 -0.00 173.99 100. L(C 29,C 11,C 51,C 30, 2) 180.00 -0.000001 0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.02 -0.000029 0.05 174.08 102. L(C 28,C 12,C 50,C 29, 2) 180.00 -0.000001 0.00 180.00 103. A(C 27,C 13,C 49) 174.24 -0.000018 -0.01 174.23 104. A(C 26,C 14,C 48) 174.41 -0.000010 -0.05 174.36 105. A(C 25,C 15,C 47) 174.37 -0.000023 -0.02 174.35 106. A(C 24,C 16,C 46) 174.21 -0.000017 -0.00 174.21 107. L(C 23,C 17,C 45,C 44, 1) 174.04 -0.000005 0.01 174.05 108. L(C 23,C 17,C 45,C 44, 2) 180.00 0.000001 -0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 174.01 -0.000020 0.03 174.04 110. L(C 22,C 18,C 44,C 43, 2) 180.00 0.000001 -0.00 180.00 111. A(C 21,C 19,C 43) 174.11 -0.000024 0.02 174.12 112. L(C 0,C 20,C 41,C 1, 1) 174.24 -0.000014 -0.02 174.22 113. L(C 0,C 20,C 41,C 1, 2) 180.00 0.000001 -0.00 180.00 114. A(C 19,C 21,C 61) 174.21 0.000038 -0.02 174.19 115. A(C 18,C 22,C 43) 174.11 0.000030 0.01 174.12 116. A(C 17,C 23,C 44) 174.00 0.000031 0.02 174.02 117. A(C 16,C 24,C 45) 174.16 -0.000015 0.00 174.16 118. L(C 15,C 25,C 46,C 47, 2) 180.00 -0.000003 0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 174.31 -0.000037 0.00 174.31 120. L(C 14,C 26,C 47,C 48, 2) 180.00 -0.000001 0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.56 0.000062 -0.02 174.54 122. L(C 13,C 27,C 48,C 49, 2) 180.00 -0.000002 -0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.34 0.000036 -0.02 174.32 124. A(C 12,C 28,C 49) 174.18 0.000053 -0.00 174.17 125. A(C 11,C 29,C 50) 173.97 0.000076 0.06 174.03 126. L(C 10,C 30,C 51,C 11, 2) 180.00 0.000001 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.10 -0.000047 0.01 174.11 128. A(C 9,C 31,C 60) 174.26 0.000043 -0.03 174.23 129. A(C 8,C 32,C 53) 174.25 0.000022 -0.01 174.25 130. A(C 7,C 33,C 54) 174.19 -0.000036 -0.01 174.17 131. A(C 6,C 34,C 55) 174.23 -0.000010 -0.00 174.23 132. L(C 5,C 35,C 56,C 57, 2) 180.00 -0.000003 0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.16 -0.000028 0.01 174.18 134. L(C 4,C 36,C 57,C 58, 2) 180.00 -0.000002 0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.17 -0.000004 0.01 174.18 136. L(C 3,C 37,C 58,C 59, 2) 180.00 -0.000002 -0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.23 0.000049 0.00 174.24 138. A(C 2,C 38,C 59) 174.26 0.000039 -0.00 174.26 139. A(C 1,C 39,C 40) 174.22 0.000012 -0.00 174.21 140. A(C 2,C 40,C 39) 174.17 -0.000033 -0.01 174.16 141. A(C 1,C 41,C 20) 174.26 0.000018 -0.01 174.25 142. A(C 0,C 42,C 61) 174.28 0.000048 -0.03 174.24 143. L(C 19,C 43,C 22,C 18, 2) 180.00 0.000001 -0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.06 -0.000065 0.02 174.08 145. A(C 18,C 44,C 23) 174.03 0.000021 0.01 174.03 146. A(C 17,C 45,C 24) 174.13 0.000025 0.02 174.16 147. L(C 16,C 46,C 25,C 24, 2) 180.00 -0.000002 -0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.28 0.000011 -0.00 174.28 149. L(C 15,C 47,C 26,C 25, 1) 174.46 0.000032 -0.04 174.42 150. L(C 15,C 47,C 26,C 25, 2) 180.00 -0.000001 0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 -0.000003 0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.34 -0.000047 0.00 174.34 153. A(C 13,C 49,C 28) 174.15 -0.000046 0.01 174.16 154. A(C 12,C 50,C 29) 173.97 -0.000030 0.01 173.97 155. A(C 11,C 51,C 30) 174.10 0.000031 0.02 174.12 156. A(C 10,C 52,C 60) 174.23 0.000016 -0.03 174.20 157. L(C 9,C 53,C 32,C 8, 2) 180.00 0.000001 -0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.21 -0.000021 -0.01 174.19 159. A(C 8,C 54,C 33) 174.22 0.000009 -0.00 174.22 160. A(C 7,C 55,C 34) 174.27 0.000030 -0.00 174.27 161. L(C 6,C 56,C 35,C 34, 2) 180.00 -0.000002 -0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 174.23 0.000055 -0.00 174.23 163. L(C 5,C 57,C 36,C 35, 2) 180.00 -0.000001 0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.17 -0.000003 0.01 174.18 165. L(C 4,C 58,C 37,C 36, 2) 180.00 -0.000003 0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.16 -0.000031 0.02 174.18 167. A(C 3,C 59,C 38) 174.23 -0.000002 -0.00 174.22 168. L(C 31,C 60,C 52,C 9, 2) 180.00 -0.000000 -0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.12 -0.000060 0.02 174.14 170. L(C 21,C 61,C 42,C 19, 2) 180.00 -0.000000 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.11 -0.000057 0.02 174.13 172. D(C 35,C 5,C 4,C 58) 0.03 0.000013 -0.06 -0.03 173. D(C 25,C 15,C 14,C 48) 0.02 0.000011 -0.07 -0.05 174. D(C 61,C 21,C 19,C 43) -0.01 -0.000007 0.03 0.02 175. D(C 18,C 22,C 19,C 21) -0.01 -0.000009 0.07 0.05 176. D(C 45,C 24,C 16,C 46) 0.01 0.000004 -0.01 0.00 177. D(C 15,C 25,C 16,C 24) 0.01 0.000005 -0.02 -0.02 178. D(C 13,C 27,C 14,C 26) 0.01 0.000005 -0.04 -0.03 179. D(C 60,C 31,C 9,C 53) -0.01 -0.000007 0.02 0.01 180. D(C 8,C 32,C 9,C 31) -0.01 -0.000009 0.07 0.05 181. D(C 55,C 34,C 6,C 56) 0.01 0.000004 -0.00 0.00 182. D(C 5,C 35,C 6,C 34) 0.01 0.000005 -0.02 -0.01 183. D(C 3,C 37,C 4,C 36) 0.01 0.000006 -0.04 -0.02 184. D(C 2,C 40,C 39,C 1) -0.00 0.000000 -0.00 -0.00 185. D(C 39,C 40,C 38,C 59) 0.02 0.000005 -0.08 -0.06 186. D(C 1,C 41,C 0,C 42) -0.03 -0.000009 0.03 0.00 187. D(C 20,C 41,C 39,C 40) -0.01 -0.000002 -0.03 -0.04 188. D(C 0,C 42,C 21,C 19) -0.03 -0.000011 0.06 0.03 189. D(C 61,C 42,C 0,C 20) -0.01 -0.000007 0.01 0.00 190. D(C 18,C 44,C 23,C 17) 0.00 -0.000001 -0.00 0.00 191. D(C 23,C 44,C 22,C 43) 0.00 -0.000003 0.05 0.05 192. D(C 17,C 45,C 24,C 16) 0.00 0.000003 -0.00 0.00 193. D(C 24,C 45,C 23,C 44) 0.01 0.000003 0.01 0.02 194. D(C 16,C 46,C 15,C 47) 0.01 0.000005 -0.02 -0.01 195. D(C 14,C 48,C 13,C 49) 0.01 0.000005 -0.04 -0.03 196. D(C 13,C 49,C 28,C 12) 0.00 0.000005 -0.01 -0.01 197. D(C 28,C 49,C 13,C 27) 0.00 0.000006 -0.02 -0.02 198. D(C 12,C 50,C 29,C 11) -0.00 0.000000 -0.00 -0.00 199. D(C 29,C 50,C 28,C 49) 0.02 0.000005 -0.08 -0.06 200. D(C 30,C 51,C 29,C 50) -0.01 -0.000002 -0.02 -0.03 201. D(C 11,C 51,C 10,C 52) -0.02 -0.000009 0.03 0.01 202. D(C 60,C 52,C 10,C 30) -0.01 -0.000007 0.02 0.01 203. D(C 10,C 52,C 31,C 9) -0.02 -0.000011 0.06 0.04 204. D(C 8,C 54,C 33,C 7) 0.00 -0.000001 -0.00 0.00 205. D(C 33,C 54,C 32,C 53) -0.00 -0.000004 0.04 0.04 206. D(C 7,C 55,C 34,C 6) 0.00 0.000003 -0.00 0.00 207. D(C 34,C 55,C 33,C 54) -0.00 0.000002 0.01 0.01 208. D(C 6,C 56,C 5,C 57) 0.01 0.000005 -0.02 -0.01 209. D(C 4,C 58,C 3,C 59) 0.01 0.000006 -0.04 -0.02 210. D(C 3,C 59,C 38,C 2) 0.00 0.000005 -0.01 -0.01 211. D(C 38,C 59,C 3,C 37) 0.00 0.000006 -0.01 -0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.192 %) Internal coordinates : 0.000 s ( 0.490 %) B/P matrices and projection : 0.008 s (49.983 %) Hessian update/contruction : 0.001 s ( 5.333 %) Making the step : 0.004 s (25.561 %) Converting the step to Cartesian: 0.001 s ( 4.638 %) Storing new data : 0.000 s ( 0.258 %) Checking convergence : 0.000 s ( 0.715 %) Final printing : 0.002 s (12.823 %) Total time : 0.015 s Time for energy+gradient : 88.625 s Time for complete geometry iter : 100.318 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.353520 2.524217 -0.009348 C 11.018519 6.096834 -0.009409 C 8.677612 9.106241 -0.005961 C 5.544148 11.280570 -0.000723 C 1.907261 12.425395 0.004329 C -1.906528 12.424852 0.007994 C -5.543084 11.278938 0.009055 C -8.676266 9.104091 0.007112 C -11.018721 6.095763 0.002593 C -12.356038 2.524078 -0.003133 C -12.380796 -2.544779 -0.009050 C -11.064153 -6.122591 -0.009687 C -8.712173 -9.123409 -0.006513 C -5.556675 -11.263551 -0.001105 C -1.906296 -12.369784 0.004348 C 1.907916 -12.372872 0.008457 C 5.558426 -11.267657 0.009678 C 8.712295 -9.125105 0.007404 C 11.061987 -6.122264 0.002284 C 12.379454 -2.544709 -0.003812 C 12.029333 3.758165 -0.009806 C 12.566629 -1.282601 -0.005645 C 11.623096 -4.977378 0.000269 C 9.598878 -8.207521 0.005969 C 6.680576 -10.662224 0.009305 C 3.159689 -12.126294 0.009227 C -0.637182 -12.493045 0.005929 C -4.378275 -11.752481 0.000767 C -7.735144 -9.942638 -0.004792 C -10.386190 -7.203449 -0.008980 C -12.065538 -3.780084 -0.009718 C -12.555215 1.264691 -0.004949 C -11.583970 4.951972 0.000746 C -9.557431 8.182533 0.005865 C -6.658928 10.660195 0.008734 C -3.155054 12.166616 0.008667 C 0.637847 12.554696 0.005759 C 4.372800 11.784006 0.001031 C 7.707536 9.935056 -0.004255 C 10.341448 7.177277 -0.008556 C 9.558527 8.184447 -0.007400 C 11.582824 4.952561 -0.009825 C 12.552975 1.264890 -0.008477 C 12.064288 -3.780090 -0.001772 C 10.384471 -7.203437 0.004256 C 7.736003 -9.945262 0.008542 C 4.380191 -11.757019 0.009651 C 0.638679 -12.494975 0.007354 C -3.157850 -12.122158 0.002620 C -6.679247 -10.658925 -0.002978 C -9.600064 -8.207091 -0.007917 C -11.624787 -4.977480 -0.009930 C -12.568069 -1.282684 -0.007988 C -12.031479 3.757909 -0.001169 C -10.340923 7.175746 0.004351 C -7.706178 9.932913 0.008082 C -4.371890 11.782732 0.009034 C -0.637150 12.554503 0.007021 C 3.155866 12.167536 0.002747 C 6.660160 10.662139 -0.002500 C -12.626804 -0.009070 -0.006574 C 12.625143 -0.008936 -0.007206 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.344770 4.770079 -0.017665 1 C 6.0000 0 12.011 20.821984 11.521347 -0.017780 2 C 6.0000 0 12.011 16.398311 17.208302 -0.011265 3 C 6.0000 0 12.011 10.476922 21.317189 -0.001366 4 C 6.0000 0 12.011 3.604200 23.480593 0.008181 5 C 6.0000 0 12.011 -3.602816 23.479567 0.015107 6 C 6.0000 0 12.011 -10.474911 21.314103 0.017111 7 C 6.0000 0 12.011 -16.395766 17.204239 0.013440 8 C 6.0000 0 12.011 -20.822365 11.519323 0.004899 9 C 6.0000 0 12.011 -23.349528 4.769816 -0.005921 10 C 6.0000 0 12.011 -23.396314 -4.808936 -0.017102 11 C 6.0000 0 12.011 -20.908218 -11.570021 -0.018305 12 C 6.0000 0 12.011 -16.463622 -17.240744 -0.012308 13 C 6.0000 0 12.011 -10.500594 -21.285027 -0.002088 14 C 6.0000 0 12.011 -3.602377 -23.375504 0.008217 15 C 6.0000 0 12.011 3.605438 -23.381339 0.015981 16 C 6.0000 0 12.011 10.503904 -21.292785 0.018288 17 C 6.0000 0 12.011 16.463852 -17.243949 0.013991 18 C 6.0000 0 12.011 20.904127 -11.569402 0.004316 19 C 6.0000 0 12.011 23.393778 -4.808803 -0.007204 20 C 6.0000 0 12.011 22.732145 7.101902 -0.018531 21 C 6.0000 0 12.011 23.747487 -2.423764 -0.010667 22 C 6.0000 0 12.011 21.964468 -9.405881 0.000507 23 C 6.0000 0 12.011 18.139250 -15.509967 0.011280 24 C 6.0000 0 12.011 12.624459 -20.148683 0.017585 25 C 6.0000 0 12.011 5.970948 -22.915375 0.017436 26 C 6.0000 0 12.011 -1.204100 -23.608433 0.011204 27 C 6.0000 0 12.011 -8.273740 -22.208971 0.001450 28 C 6.0000 0 12.011 -14.617304 -18.788863 -0.009056 29 C 6.0000 0 12.011 -19.627054 -13.612546 -0.016969 30 C 6.0000 0 12.011 -22.800562 -7.143323 -0.018365 31 C 6.0000 0 12.011 -23.725918 2.389919 -0.009351 32 C 6.0000 0 12.011 -21.890531 9.357871 0.001409 33 C 6.0000 0 12.011 -18.060927 15.462746 0.011084 34 C 6.0000 0 12.011 -12.583550 20.144850 0.016505 35 C 6.0000 0 12.011 -5.962188 22.991572 0.016378 36 C 6.0000 0 12.011 1.205356 23.724938 0.010884 37 C 6.0000 0 12.011 8.263394 22.268544 0.001947 38 C 6.0000 0 12.011 14.565131 18.774535 -0.008041 39 C 6.0000 0 12.011 19.542505 13.563087 -0.016168 40 C 6.0000 0 12.011 18.062998 15.466363 -0.013984 41 C 6.0000 0 12.011 21.888364 9.358985 -0.018567 42 C 6.0000 0 12.011 23.721685 2.390295 -0.016020 43 C 6.0000 0 12.011 22.798201 -7.143335 -0.003349 44 C 6.0000 0 12.011 19.623806 -13.612523 0.008043 45 C 6.0000 0 12.011 14.618927 -18.793821 0.016143 46 C 6.0000 0 12.011 8.277361 -22.217546 0.018239 47 C 6.0000 0 12.011 1.206929 -23.612082 0.013897 48 C 6.0000 0 12.011 -5.967472 -22.907559 0.004951 49 C 6.0000 0 12.011 -12.621947 -20.142450 -0.005627 50 C 6.0000 0 12.011 -18.141492 -15.509154 -0.014961 51 C 6.0000 0 12.011 -21.967664 -9.406074 -0.018766 52 C 6.0000 0 12.011 -23.750209 -2.423921 -0.015094 53 C 6.0000 0 12.011 -22.736201 7.101419 -0.002210 54 C 6.0000 0 12.011 -19.541513 13.560195 0.008222 55 C 6.0000 0 12.011 -14.562566 18.770486 0.015273 56 C 6.0000 0 12.011 -8.261675 22.266137 0.017072 57 C 6.0000 0 12.011 -1.204038 23.724571 0.013268 58 C 6.0000 0 12.011 5.963722 22.993311 0.005190 59 C 6.0000 0 12.011 12.585879 20.148523 -0.004724 60 C 6.0000 0 12.011 -23.861202 -0.017139 -0.012423 61 C 6.0000 0 12.011 23.858063 -0.016887 -0.013617 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.813898549410 0.00000000 0.00000000 C 2 1 0 3.812661715541 162.61139941 0.00000000 C 3 2 1 3.813965201066 162.63502669 359.92954545 C 4 3 2 3.812820601059 162.71603817 359.92451360 C 5 4 3 3.813790272191 162.51880935 359.96314582 C 6 5 4 3.812828670435 162.51798026 359.95612794 C 7 6 5 3.814024883183 162.72427259 0.00000000 C 8 7 6 3.812762156300 162.67212884 0.00000000 C 9 8 7 3.813841551099 162.62064590 0.04868662 C 10 9 8 5.068920980372 159.75286464 0.08743688 C 11 10 9 3.812386328013 159.51633688 0.08440927 C 12 11 10 3.812705349284 162.11502590 0.00000000 C 13 12 11 3.812795378324 162.23475868 359.93855711 C 14 13 12 3.814321579217 162.71308658 359.91714120 C 15 14 13 3.814214786614 163.18715734 359.95260586 C 16 15 14 3.814148909604 163.10955142 359.93879013 C 17 16 15 3.812797109855 162.65406553 0.00000000 C 18 17 16 3.812890405569 162.23264447 0.02549129 C 19 18 17 3.812434050323 162.17388531 0.06803029 C 1 2 3 1.275823250649 5.76923966 179.98062152 C 20 19 18 1.275913456076 168.21897828 0.06988647 C 19 18 17 1.274994322053 168.06665528 0.05407052 C 18 17 16 1.275927583505 168.20541321 0.00000000 C 17 16 15 1.275056299813 168.49577536 0.00000000 C 16 15 14 1.275828721960 168.81000177 359.94507444 C 15 14 13 1.275086173816 168.68813886 359.96299449 C 14 13 12 1.275806955168 168.38791193 359.92482222 C 13 12 11 1.275039720385 168.06808698 359.96944768 C 12 11 10 1.275887143755 168.10587833 0.03401648 C 11 10 9 1.274898301785 165.40341976 0.07038601 C 10 9 8 1.275041313303 168.46011696 0.06104638 C 9 8 7 1.275840065231 168.39170778 0.03806714 C 8 7 6 1.275038471519 168.48217599 0.00000000 C 7 6 5 1.275910864188 168.48146000 0.00000000 C 6 5 4 1.274952154515 168.32230468 359.96088032 C 5 4 3 1.275982524777 168.34302658 359.97080651 C 4 3 2 1.274954096832 168.50063248 359.93032953 C 3 2 1 1.275925273446 168.38793408 359.96004893 C 2 1 21 1.275061656298 168.41566930 179.99966934 C 3 2 1 1.275036517258 5.82290757 179.96088510 C 21 1 22 1.275128933583 174.22267578 0.00000000 C 1 2 3 1.275024860531 168.51028553 0.00000000 C 20 19 18 1.274951079022 5.90486138 180.02826999 C 24 18 25 1.274889977481 174.02397069 0.00000000 C 18 17 16 1.275070888312 5.84287499 180.00226744 C 26 16 27 1.275142292134 174.30983661 0.00000000 C 16 15 14 1.275096579145 5.54147925 179.95604787 C 28 14 29 1.275186567352 174.31794317 0.00000000 C 14 13 12 1.275046524452 5.83890940 179.93516018 C 30 12 31 1.274869337916 174.02710842 359.95845854 C 12 11 10 1.274986362802 5.88217618 180.03425159 C 11 10 9 1.275914538165 8.71998964 180.05407593 C 33 9 34 1.275168432913 174.24686393 0.00000000 C 9 8 7 1.275059059592 5.79394233 180.00639511 C 35 7 36 1.275018864742 174.22987322 0.00000000 C 7 6 5 1.274952927090 5.78505950 179.98443111 C 37 5 38 1.274997309553 174.17523330 0.00000000 C 5 4 3 1.274954349066 5.80449979 179.97724383 C 39 3 41 1.275008912411 174.25828630 359.91193991 C 53 11 31 1.274968318433 174.20028457 0.00000000 C 22 20 44 1.275008818457 174.19474312 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.207223760944 0.00000000 0.00000000 C 2 1 0 7.204886483659 162.61139941 0.00000000 C 3 2 1 7.207349714321 162.63502669 359.92954545 C 4 3 2 7.205186733774 162.71603817 359.92451360 C 5 4 3 7.207019146653 162.51880935 359.96314582 C 6 5 4 7.205201982685 162.51798026 359.95612794 C 7 6 5 7.207462497177 162.72427259 0.00000000 C 8 7 6 7.205076289185 162.67212884 0.00000000 C 9 8 7 7.207116049746 162.62064590 0.04868662 C 10 9 8 9.578872447390 159.75286464 0.08743688 C 11 10 9 7.204366076650 159.51633688 0.08440927 C 12 11 10 7.204968939482 162.11502590 0.00000000 C 13 12 11 7.205139069712 162.23475868 359.93855711 C 14 13 12 7.208023171427 162.71308658 359.91714120 C 15 14 13 7.207821362654 163.18715734 359.95260586 C 16 15 14 7.207696873145 163.10955142 359.93879013 C 17 16 15 7.205142341832 162.65406553 0.00000000 C 18 17 16 7.205318645181 162.23264447 0.02549129 C 19 18 17 7.204456258746 162.17388531 0.06803029 C 1 2 3 2.410956539015 5.76923966 179.98062152 C 20 19 18 2.411127002569 168.21897828 0.06988647 C 19 18 17 2.409390090984 168.06665528 0.05407052 C 18 17 16 2.411153699540 168.20541321 0.00000000 C 17 16 15 2.409507211978 168.49577536 0.00000000 C 16 15 14 2.410966878296 168.81000177 359.94507444 C 15 14 13 2.409563665661 168.68813886 359.96299449 C 14 13 12 2.410925745019 168.38791193 359.92482222 C 13 12 11 2.409475881399 168.06808698 359.96944768 C 12 11 10 2.411077279487 168.10587833 0.03401648 C 11 10 9 2.409208638975 165.40341976 0.07038601 C 10 9 8 2.409478891578 168.46011696 0.06104638 C 9 8 7 2.410988313972 168.39170778 0.03806714 C 8 7 6 2.409473521384 168.48217599 0.00000000 C 7 6 5 2.411122104610 168.48146000 0.00000000 C 6 5 4 2.409310405887 168.32230468 359.96088032 C 5 4 3 2.411257523498 168.34302658 359.97080651 C 4 3 2 2.409314076334 168.50063248 359.93032953 C 3 2 1 2.411149334161 168.38793408 359.96004893 C 2 1 21 2.409517334267 168.41566930 179.99966934 C 3 2 1 2.409469828367 5.82290757 179.96088510 C 21 1 22 2.409644469911 174.22267578 0.00000000 C 1 2 3 2.409447800345 168.51028553 0.00000000 C 20 19 18 2.409308373499 5.90486138 180.02826999 C 24 18 25 2.409192908320 174.02397069 0.00000000 C 18 17 16 2.409534780245 5.84287499 180.00226744 C 26 16 27 2.409669713913 174.30983661 0.00000000 C 16 15 14 2.409583328884 5.54147925 179.95604787 C 28 14 29 2.409753381951 174.31794317 0.00000000 C 14 13 12 2.409488739222 5.83890940 179.93516018 C 30 12 31 2.409153905194 174.02710842 359.95845854 C 12 11 10 2.409375050181 5.88217618 180.03425159 C 11 10 9 2.411129047420 8.71998964 180.05407593 C 33 9 34 2.409719112827 174.24686393 0.00000000 C 9 8 7 2.409512427203 5.79394233 180.00639511 C 35 7 36 2.409436469945 174.22987322 0.00000000 C 7 6 5 2.409311865842 5.78505950 179.98443111 C 37 5 38 2.409395736542 174.17523330 0.00000000 C 5 4 3 2.409314552987 5.80449979 179.97724383 C 39 3 41 2.409417662766 174.25828630 359.91193991 C 53 11 31 2.409340951265 174.20028457 0.00000000 C 22 20 44 2.409417485218 174.19474312 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69502 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.556793915496 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.991e-10 Time for diagonalization ... 0.184 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.231 sec Total time needed ... 0.438 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 ... 1.0000e-11 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 ... 375863 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 12.2 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.3997064389777734 0.00e+00 3.19e-04 6.93e-04 3.10e-04 3.2 *** Restarting incremental Fock matrix formation *** 2 -2360.4001029495966577 -3.97e-04 7.16e-05 1.30e-04 3.10e-04 1.6 3 -2360.4001085777663320 -5.63e-06 5.18e-05 1.78e-04 5.66e-05 1.7 4 -2360.4001067790095476 1.80e-06 3.31e-05 1.10e-04 1.64e-04 1.6 5 -2360.4001089255834813 -2.15e-06 1.68e-05 8.00e-05 1.43e-05 1.6 6 -2360.4001087827300580 1.43e-07 1.17e-05 5.18e-05 2.32e-05 1.8 7 -2360.4001089693747417 -1.87e-07 6.00e-06 2.97e-05 4.58e-06 1.8 8 -2360.4001089629327907 6.44e-09 3.85e-06 1.83e-05 9.43e-06 1.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40010897377397 Eh -64229.75234 eV Components: Nuclear Repulsion : 3936.55679391549620 Eh 107119.15620 eV Electronic Energy : -6296.95690288927017 Eh -171348.90854 eV One Electron Energy: -10994.05749828576882 Eh -299163.51371 eV Two Electron Energy: 4697.10059539649865 Eh 127814.60517 eV Virial components: Potential Energy : -4711.04948365004566 Eh -128194.17372 eV Kinetic Energy : 2350.64937467627169 Eh 63964.42137 eV Virial Ratio : 2.00414810239355 DFT components: N(Alpha) : 185.999999459473 electrons N(Beta) : 185.999999459473 electrons N(Total) : 371.999998918946 electrons E(X) : -321.814745674018 Eh E(C) : -12.136661517752 Eh E(XC) : -333.951407191770 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.4420e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8265e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.8466e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7117e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.4348e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1964e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 28 sec Finished LeanSCF after 28.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 68.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023691835 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225757 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420575051673 ------------------------- -------------------- ************************************************************ * 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 : 0.000018919 0.000003969 -0.000000062 2 C : 0.000016976 0.000009470 -0.000000060 3 C : 0.000013345 0.000014104 -0.000000031 4 C : 0.000008518 0.000017362 0.000000003 5 C : 0.000002978 0.000019324 0.000000024 6 C : -0.000002983 0.000019324 0.000000044 7 C : -0.000008519 0.000017350 0.000000051 8 C : -0.000013315 0.000014075 0.000000044 9 C : -0.000016960 0.000009481 0.000000020 10 C : -0.000018975 0.000003983 -0.000000015 11 C : -0.000019290 -0.000003881 -0.000000059 12 C : -0.000017484 -0.000009735 -0.000000065 13 C : -0.000013552 -0.000014542 -0.000000039 14 C : -0.000008305 -0.000017462 -0.000000001 15 C : -0.000002752 -0.000018609 0.000000023 16 C : 0.000002738 -0.000018693 0.000000049 17 C : 0.000008343 -0.000017521 0.000000060 18 C : 0.000013569 -0.000014529 0.000000048 19 C : 0.000017429 -0.000009703 0.000000016 20 C : 0.000019308 -0.000003886 -0.000000025 21 C : 0.000018439 0.000005848 -0.000000065 22 C : 0.000019498 -0.000001887 -0.000000038 23 C : 0.000018254 -0.000007807 0.000000004 24 C : 0.000015070 -0.000013106 0.000000040 25 C : 0.000010156 -0.000016730 0.000000058 26 C : 0.000004603 -0.000018496 0.000000054 27 C : -0.000000924 -0.000018656 0.000000031 28 C : -0.000006448 -0.000018014 0.000000007 29 C : -0.000011864 -0.000015714 -0.000000023 30 C : -0.000016404 -0.000011524 -0.000000058 31 C : -0.000018885 -0.000005861 -0.000000066 32 C : -0.000019323 0.000002057 -0.000000027 33 C : -0.000017798 0.000007704 0.000000010 34 C : -0.000014708 0.000012694 0.000000038 35 C : -0.000010203 0.000016405 0.000000050 36 C : -0.000004909 0.000018858 0.000000048 37 C : 0.000000998 0.000019543 0.000000031 38 C : 0.000006750 0.000018187 0.000000009 39 C : 0.000011817 0.000015331 -0.000000016 40 C : 0.000015943 0.000011152 -0.000000051 41 C : 0.000014744 0.000012715 -0.000000042 42 C : 0.000017784 0.000007680 -0.000000064 43 C : 0.000019289 0.000002057 -0.000000057 44 C : 0.000018897 -0.000005869 -0.000000009 45 C : 0.000016361 -0.000011481 0.000000031 46 C : 0.000011899 -0.000015722 0.000000055 47 C : 0.000006483 -0.000018102 0.000000058 48 C : 0.000000897 -0.000018728 0.000000042 49 C : -0.000004590 -0.000018395 0.000000016 50 C : -0.000010118 -0.000016703 -0.000000011 51 C : -0.000015100 -0.000013155 -0.000000050 52 C : -0.000018274 -0.000007810 -0.000000068 53 C : -0.000019482 -0.000001889 -0.000000050 54 C : -0.000018488 0.000005875 -0.000000001 55 C : -0.000015912 0.000011146 0.000000031 56 C : -0.000011798 0.000015302 0.000000048 57 C : -0.000006755 0.000018181 0.000000051 58 C : -0.000001003 0.000019543 0.000000039 59 C : 0.000004903 0.000018860 0.000000017 60 C : 0.000010210 0.000016426 -0.000000006 61 C : -0.000019519 0.000000097 -0.000000038 62 C : 0.000019521 0.000000103 -0.000000048 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 ... 0.0001534206 RMS gradient ... 0.0000112493 MAX gradient ... 0.0000195431 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000055748 -0.000008556 0.000000007 2 C : 0.000048289 -0.000030116 -0.000002486 3 C : 0.000030368 -0.000024513 -0.000004452 4 C : -0.000048313 -0.000012951 -0.000000090 5 C : 0.000114355 0.000002677 -0.000001109 6 C : -0.000115067 0.000003868 0.000000868 7 C : 0.000049256 -0.000010690 0.000000151 8 C : -0.000034385 -0.000031191 -0.000001246 9 C : -0.000045388 -0.000039323 -0.000003259 10 C : 0.000044056 0.000007297 -0.000003205 11 C : 0.000012062 -0.000100882 -0.000000153 12 C : -0.000039082 -0.000036737 -0.000001947 13 C : -0.000006808 0.000008337 -0.000004638 14 C : 0.000064060 -0.000047561 0.000000283 15 C : -0.000119873 -0.000031494 -0.000001361 16 C : 0.000105939 -0.000006940 0.000001142 17 C : -0.000065327 -0.000049321 0.000000278 18 C : 0.000053061 -0.000001723 -0.000002205 19 C : 0.000020542 -0.000004731 -0.000004278 20 C : -0.000005188 -0.000020172 -0.000002838 21 C : 0.000071126 -0.000104737 -0.000000139 22 C : -0.000043174 0.000022537 -0.000000565 23 C : -0.000080693 -0.000076504 -0.000000264 24 C : 0.000136276 0.000137559 0.000001213 25 C : -0.000061491 -0.000064428 0.000000221 26 C : -0.000202225 -0.000067217 -0.000001530 27 C : 0.000065222 0.000121112 -0.000002257 28 C : -0.000297370 0.000155634 -0.000002363 29 C : -0.000044583 0.000096303 0.000004249 30 C : 0.000118193 -0.000108554 0.000002073 31 C : -0.000045489 0.000103086 -0.000000871 32 C : 0.000015820 -0.000169621 0.000000148 33 C : 0.000104027 0.000170447 0.000000083 34 C : -0.000164228 -0.000147880 0.000001144 35 C : 0.000067087 0.000078708 -0.000000055 36 C : 0.000091957 0.000054833 -0.000001203 37 C : -0.000072026 0.000002859 -0.000001454 38 C : 0.000086815 -0.000075873 -0.000001681 39 C : 0.000007778 -0.000040414 0.000004233 40 C : -0.000214288 0.000222312 0.000002646 41 C : 0.000202505 -0.000193951 0.000000021 42 C : -0.000074464 0.000123780 -0.000000571 43 C : -0.000026299 -0.000036428 -0.000002259 44 C : 0.000075457 0.000084356 0.000004094 45 C : -0.000105365 -0.000129208 0.000003670 46 C : 0.000016635 0.000058713 0.000001391 47 C : 0.000231256 0.000113137 0.000000951 48 C : -0.000065431 -0.000011669 0.000002070 49 C : 0.000278504 -0.000100471 0.000003084 50 C : 0.000067962 -0.000096610 0.000000661 51 C : -0.000184723 0.000128736 -0.000000235 52 C : 0.000076811 -0.000027322 -0.000000463 53 C : 0.000038274 0.000090770 -0.000001870 54 C : -0.000104736 -0.000153185 0.000003722 55 C : 0.000167845 0.000166023 0.000002572 56 C : -0.000008110 -0.000039082 0.000000560 57 C : -0.000101917 -0.000078792 0.000000774 58 C : 0.000071122 0.000000977 0.000001432 59 C : -0.000075608 0.000050840 0.000002304 60 C : -0.000055450 0.000069210 0.000000760 61 C : -0.000019663 0.000083908 0.000002344 62 C : 0.000049852 0.000020829 0.000001898 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000003054 -0.0000002445 0.0000007516 Norm of the Cartesian gradient ... 0.0010897241 RMS gradient ... 0.0000799024 MAX gradient ... 0.0002973698 ------- TIMINGS ------- Total SCF gradient time .... 1.315 sec Densities .... 0.042 sec ( 3.2%) One electron gradient .... 0.086 sec ( 6.6%) RI-J Coulomb gradient .... 0.405 sec ( 30.8%) XC gradient .... 0.655 sec ( 49.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420575052 Eh Current gradient norm .... 0.001089724 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 .... 0.999177865 Lowest eigenvalues of augmented Hessian: -0.000001975 0.000608738 0.004521092 0.009313919 0.009999151 Length of the computed step .... 0.040574619 The final length of the internal step .... 0.040574619 Converting the step to Cartesian space: Initial RMS(Int)= 0.0027932720 Transforming coordinates: Iter 0: RMS(Cart)= 0.0043799370 RMS(Int)= 0.0027932050 Iter 5: RMS(Cart)= 0.0000000753 RMS(Int)= 0.0000000160 done Storing new coordinates .... done The predicted energy change is .... -0.000000989 Previously predicted energy change .... -0.000001551 Actually observed energy change .... -0.000002005 Ratio of predicted to observed change .... 1.293115596 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000020050 0.0000050000 YES RMS gradient 0.0000527374 0.0001000000 YES MAX gradient 0.0002671824 0.0003000000 YES RMS step 0.0027932720 0.0020000000 NO MAX step 0.0177907633 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0094 Max(Angles) 0.06 Max(Dihed) 0.02 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 3,C 0) 11.0924 -0.000009 -0.0008 11.0916 2. B(C 6,C 0) 19.9232 -0.000018 0.0019 19.9251 3. B(C 6,C 3) 11.0872 -0.000011 0.0015 11.0887 4. B(C 9,C 3) 19.9272 -0.000015 0.0021 19.9293 5. B(C 9,C 6) 11.0934 -0.000002 -0.0007 11.0927 6. B(C 9,C 0) 24.7096 -0.000022 0.0054 24.7150 7. B(C 20,C 0) 1.2758 0.000010 0.0000 1.2759 8. B(C 21,C 19) 1.2759 0.000006 0.0000 1.2760 9. B(C 22,C 18) 1.2750 -0.000014 -0.0001 1.2749 10. B(C 23,C 3) 19.9054 0.000003 -0.0045 19.9010 11. B(C 23,C 6) 24.6779 0.000006 -0.0052 24.6728 12. B(C 23,C 17) 1.2759 -0.000006 0.0001 1.2760 13. B(C 23,C 9) 24.4374 0.000005 -0.0020 24.4354 14. B(C 23,C 0) 11.0796 -0.000001 0.0009 11.0805 15. B(C 24,C 16) 1.2751 -0.000007 -0.0001 1.2750 16. B(C 25,C 15) 1.2758 -0.000043 0.0000 1.2759 17. B(C 26,C 23) 11.0970 0.000011 -0.0002 11.0967 18. B(C 26,C 0) 19.8564 -0.000015 0.0082 19.8646 19. B(C 26,C 3) 24.5641 -0.000019 0.0058 24.5699 20. B(C 26,C 6) 24.2729 -0.000020 0.0055 24.2784 21. B(C 26,C 14) 1.2751 0.000076 -0.0000 1.2751 22. B(C 26,C 9) 19.0485 -0.000022 0.0078 19.0563 23. B(C 27,C 13) 1.2758 -0.000076 0.0000 1.2758 24. B(C 28,C 12) 1.2750 0.000017 -0.0001 1.2749 25. B(C 29,C 23) 20.0103 0.000025 -0.0094 20.0009 26. B(C 29,C 3) 24.4015 0.000005 -0.0063 24.3952 27. B(C 29,C 11) 1.2759 -0.000054 0.0000 1.2759 28. B(C 29,C 26) 11.0916 -0.000005 0.0001 11.0917 29. B(C 29,C 0) 24.7330 0.000002 -0.0030 24.7300 30. B(C 29,C 9) 9.9250 0.000002 -0.0007 9.9242 31. B(C 29,C 6) 19.1064 0.000009 -0.0061 19.1003 32. B(C 30,C 10) 1.2749 -0.000095 -0.0002 1.2747 33. B(C 31,C 9) 1.2750 0.000001 -0.0001 1.2750 34. B(C 32,C 8) 1.2758 -0.000032 0.0000 1.2759 35. B(C 33,C 7) 1.2750 0.000012 -0.0000 1.2750 36. B(C 34,C 6) 1.2759 -0.000009 0.0000 1.2759 37. B(C 35,C 5) 1.2750 -0.000012 -0.0000 1.2749 38. B(C 36,C 4) 1.2760 0.000103 0.0001 1.2760 39. B(C 37,C 3) 1.2750 -0.000029 -0.0000 1.2749 40. B(C 38,C 2) 1.2759 0.000053 0.0000 1.2759 41. B(C 39,C 1) 1.2751 0.000039 -0.0000 1.2750 42. B(C 40,C 39) 1.2757 -0.000267 -0.0000 1.2757 43. B(C 40,C 2) 1.2750 0.000012 -0.0000 1.2750 44. B(C 41,C 20) 1.2751 0.000132 -0.0000 1.2751 45. B(C 41,C 1) 1.2759 -0.000012 0.0000 1.2759 46. B(C 42,C 0) 1.2750 0.000000 -0.0000 1.2750 47. B(C 43,C 22) 1.2760 0.000088 0.0000 1.2760 48. B(C 43,C 19) 1.2750 -0.000016 -0.0001 1.2749 49. B(C 44,C 23) 1.2749 -0.000175 -0.0001 1.2748 50. B(C 44,C 18) 1.2759 -0.000009 0.0001 1.2760 51. B(C 45,C 24) 1.2759 0.000080 0.0001 1.2760 52. B(C 45,C 17) 1.2751 0.000032 -0.0001 1.2750 53. B(C 46,C 25) 1.2751 0.000170 0.0000 1.2752 54. B(C 46,C 16) 1.2758 -0.000086 0.0000 1.2758 55. B(C 47,C 26) 1.2759 -0.000003 -0.0000 1.2759 56. B(C 47,C 15) 1.2751 0.000061 -0.0000 1.2751 57. B(C 48,C 27) 1.2752 0.000257 0.0001 1.2753 58. B(C 48,C 14) 1.2758 -0.000039 0.0000 1.2759 59. B(C 49,C 28) 1.2759 0.000110 0.0001 1.2760 60. B(C 49,C 13) 1.2750 0.000001 -0.0000 1.2750 61. B(C 50,C 29) 1.2749 -0.000215 -0.0001 1.2748 62. B(C 50,C 12) 1.2759 0.000003 0.0000 1.2760 63. B(C 51,C 30) 1.2759 0.000017 -0.0001 1.2759 64. B(C 51,C 11) 1.2750 -0.000040 -0.0001 1.2749 65. B(C 52,C 10) 1.2759 0.000007 0.0000 1.2759 66. B(C 53,C 32) 1.2752 0.000165 -0.0000 1.2751 67. B(C 53,C 9) 1.2758 -0.000013 0.0000 1.2758 68. B(C 54,C 33) 1.2757 -0.000208 -0.0000 1.2757 69. B(C 54,C 8) 1.2751 0.000025 -0.0000 1.2750 70. B(C 55,C 34) 1.2750 0.000090 0.0000 1.2750 71. B(C 55,C 7) 1.2759 0.000060 -0.0000 1.2759 72. B(C 56,C 35) 1.2760 0.000093 0.0001 1.2761 73. B(C 56,C 6) 1.2750 -0.000029 -0.0000 1.2749 74. B(C 57,C 36) 1.2750 0.000031 -0.0001 1.2749 75. B(C 57,C 5) 1.2760 0.000102 0.0001 1.2760 76. B(C 58,C 37) 1.2759 0.000078 0.0001 1.2761 77. B(C 58,C 4) 1.2750 -0.000010 -0.0000 1.2749 78. B(C 59,C 38) 1.2750 0.000084 0.0000 1.2750 79. B(C 59,C 3) 1.2759 -0.000000 0.0000 1.2759 80. B(C 60,C 52) 1.2750 -0.000081 -0.0001 1.2749 81. B(C 60,C 31) 1.2758 -0.000166 0.0000 1.2758 82. B(C 61,C 42) 1.2759 -0.000034 0.0000 1.2759 83. B(C 61,C 21) 1.2750 -0.000013 -0.0001 1.2749 84. A(C 20,C 0,C 42) 174.28 0.000003 -0.01 174.27 85. L(C 39,C 1,C 41,C 20, 1) 174.18 -0.000024 -0.00 174.17 86. L(C 39,C 1,C 41,C 20, 2) 180.00 0.000002 0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000001 0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.21 0.000004 0.00 174.21 89. A(C 37,C 3,C 59) 174.26 0.000031 0.00 174.27 90. A(C 36,C 4,C 58) 174.15 -0.000047 0.01 174.16 91. A(C 35,C 5,C 57) 174.15 -0.000048 0.01 174.16 92. A(C 34,C 6,C 56) 174.27 0.000032 0.00 174.27 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000001 -0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.23 0.000011 -0.00 174.22 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000000 -0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.19 -0.000024 -0.01 174.18 97. A(C 31,C 9,C 53) 174.25 -0.000033 -0.01 174.24 98. A(C 30,C 10,C 52) 174.12 0.000042 0.00 174.13 99. L(C 29,C 11,C 51,C 30, 1) 173.99 -0.000032 0.00 173.99 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000002 0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.08 -0.000027 0.05 174.13 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000001 0.00 180.00 103. A(C 27,C 13,C 49) 174.23 -0.000019 -0.01 174.22 104. A(C 26,C 14,C 48) 174.36 -0.000027 -0.05 174.31 105. A(C 25,C 15,C 47) 174.35 -0.000030 -0.02 174.33 106. A(C 24,C 16,C 46) 174.21 -0.000034 0.00 174.21 107. L(C 23,C 17,C 45,C 44, 1) 174.05 -0.000028 0.01 174.06 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000001 -0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 174.04 0.000002 0.03 174.07 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000000 -0.00 180.00 111. A(C 21,C 19,C 43) 174.12 0.000011 0.01 174.14 112. L(C 0,C 20,C 41,C 1, 1) 174.22 -0.000032 -0.01 174.21 113. L(C 0,C 20,C 41,C 1, 2) 180.00 -0.000002 -0.00 180.00 114. A(C 19,C 21,C 61) 174.19 0.000044 -0.02 174.17 115. A(C 18,C 22,C 43) 174.12 0.000047 0.00 174.12 116. A(C 17,C 23,C 44) 174.02 0.000009 0.02 174.05 117. A(C 16,C 24,C 45) 174.16 -0.000029 0.00 174.16 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000002 0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 174.31 -0.000021 0.00 174.31 120. L(C 14,C 26,C 47,C 48, 2) 180.00 0.000002 0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.54 0.000070 -0.02 174.52 122. L(C 13,C 27,C 48,C 49, 2) 180.00 0.000004 -0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.32 0.000052 -0.02 174.30 124. A(C 12,C 28,C 49) 174.17 0.000033 -0.00 174.17 125. A(C 11,C 29,C 50) 174.03 0.000000 0.06 174.08 126. L(C 10,C 30,C 51,C 11, 2) 180.00 -0.000002 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.11 0.000038 0.01 174.11 128. A(C 9,C 31,C 60) 174.23 0.000018 -0.03 174.20 129. A(C 8,C 32,C 53) 174.25 -0.000009 -0.01 174.24 130. A(C 7,C 33,C 54) 174.17 -0.000035 -0.01 174.17 131. A(C 6,C 34,C 55) 174.23 0.000008 -0.00 174.23 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000002 0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.18 -0.000030 0.02 174.19 134. L(C 4,C 36,C 57,C 58, 2) 180.00 0.000002 0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.18 -0.000028 0.01 174.18 136. L(C 3,C 37,C 58,C 59, 2) 180.00 0.000004 -0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.24 0.000053 -0.00 174.23 138. A(C 2,C 38,C 59) 174.26 0.000048 -0.01 174.25 139. A(C 1,C 39,C 40) 174.21 0.000012 -0.00 174.21 140. A(C 2,C 40,C 39) 174.16 -0.000039 -0.01 174.15 141. A(C 1,C 41,C 20) 174.25 0.000002 -0.01 174.23 142. A(C 0,C 42,C 61) 174.24 0.000020 -0.04 174.21 143. L(C 19,C 43,C 22,C 18, 2) 180.00 0.000000 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.08 -0.000023 0.02 174.11 145. A(C 18,C 44,C 23) 174.03 0.000008 0.01 174.04 146. A(C 17,C 45,C 24) 174.16 0.000023 0.02 174.18 147. L(C 16,C 46,C 25,C 24, 2) 180.00 -0.000000 -0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.28 0.000012 -0.01 174.27 149. L(C 15,C 47,C 26,C 25, 1) 174.42 0.000013 -0.04 174.38 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000000 0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000004 0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.34 -0.000011 0.00 174.34 153. A(C 13,C 49,C 28) 174.16 -0.000044 0.01 174.17 154. A(C 12,C 50,C 29) 173.97 -0.000093 0.02 173.99 155. A(C 11,C 51,C 30) 174.12 0.000074 0.01 174.14 156. A(C 10,C 52,C 60) 174.20 0.000078 -0.04 174.16 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000000 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.19 -0.000076 -0.01 174.19 159. A(C 8,C 54,C 33) 174.22 0.000010 -0.00 174.22 160. A(C 7,C 55,C 34) 174.27 0.000050 -0.01 174.26 161. L(C 6,C 56,C 35,C 34, 2) 180.00 -0.000000 -0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 174.23 0.000051 -0.01 174.23 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000000 0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.18 -0.000027 0.01 174.19 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000003 0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.18 -0.000029 0.02 174.19 167. A(C 3,C 59,C 38) 174.22 0.000009 -0.01 174.22 168. L(C 31,C 60,C 52,C 9, 2) 180.00 -0.000001 -0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.14 0.000009 0.02 174.16 170. L(C 21,C 61,C 42,C 19, 2) 180.00 -0.000001 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.13 -0.000031 0.02 174.15 172. D(C 35,C 5,C 4,C 58) -0.03 -0.000010 -0.02 -0.05 173. D(C 25,C 15,C 14,C 48) -0.05 -0.000012 -0.01 -0.06 174. D(C 61,C 21,C 19,C 43) 0.02 0.000009 0.00 0.02 175. D(C 18,C 22,C 19,C 21) 0.06 0.000016 0.01 0.06 176. D(C 45,C 24,C 16,C 46) 0.00 0.000002 -0.00 -0.00 177. D(C 15,C 25,C 16,C 24) -0.01 -0.000001 -0.01 -0.02 178. D(C 13,C 27,C 14,C 26) -0.03 -0.000008 -0.01 -0.03 179. D(C 60,C 31,C 9,C 53) 0.01 0.000009 0.00 0.01 180. D(C 8,C 32,C 9,C 31) 0.05 0.000015 0.01 0.07 181. D(C 55,C 34,C 6,C 56) 0.00 0.000001 -0.00 0.00 182. D(C 5,C 35,C 6,C 34) -0.01 -0.000001 -0.01 -0.02 183. D(C 3,C 37,C 4,C 36) -0.02 -0.000007 -0.01 -0.03 184. D(C 2,C 40,C 39,C 1) -0.00 -0.000008 -0.00 -0.00 185. D(C 39,C 40,C 38,C 59) -0.06 -0.000016 -0.01 -0.07 186. D(C 1,C 41,C 0,C 42) 0.00 0.000001 0.02 0.02 187. D(C 20,C 41,C 39,C 40) -0.04 -0.000010 0.00 -0.03 188. D(C 0,C 42,C 21,C 19) 0.03 0.000009 0.01 0.04 189. D(C 61,C 42,C 0,C 20) 0.00 0.000003 0.00 0.01 190. D(C 18,C 44,C 23,C 17) 0.00 0.000009 -0.00 0.00 191. D(C 23,C 44,C 22,C 43) 0.05 0.000016 0.00 0.06 192. D(C 17,C 45,C 24,C 16) 0.00 0.000004 -0.00 0.00 193. D(C 24,C 45,C 23,C 44) 0.02 0.000009 -0.00 0.02 194. D(C 16,C 46,C 15,C 47) -0.01 -0.000003 -0.01 -0.02 195. D(C 14,C 48,C 13,C 49) -0.03 -0.000008 -0.01 -0.03 196. D(C 13,C 49,C 28,C 12) -0.01 -0.000011 -0.00 -0.01 197. D(C 28,C 49,C 13,C 27) -0.02 -0.000011 -0.00 -0.02 198. D(C 12,C 50,C 29,C 11) -0.00 -0.000008 -0.00 -0.00 199. D(C 29,C 50,C 28,C 49) -0.06 -0.000017 -0.02 -0.08 200. D(C 30,C 51,C 29,C 50) -0.03 -0.000009 0.00 -0.03 201. D(C 11,C 51,C 10,C 52) 0.02 0.000004 0.01 0.03 202. D(C 60,C 52,C 10,C 30) 0.01 0.000005 0.00 0.02 203. D(C 10,C 52,C 31,C 9) 0.04 0.000010 0.01 0.05 204. D(C 8,C 54,C 33,C 7) 0.00 0.000008 -0.00 0.00 205. D(C 33,C 54,C 32,C 53) 0.04 0.000014 0.01 0.05 206. D(C 7,C 55,C 34,C 6) 0.00 0.000003 -0.00 0.00 207. D(C 34,C 55,C 33,C 54) 0.01 0.000007 0.00 0.01 208. D(C 6,C 56,C 5,C 57) -0.01 -0.000002 -0.01 -0.02 209. D(C 4,C 58,C 3,C 59) -0.02 -0.000007 -0.01 -0.03 210. D(C 3,C 59,C 38,C 2) -0.01 -0.000011 -0.00 -0.01 211. D(C 38,C 59,C 3,C 37) -0.01 -0.000010 -0.00 -0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.204 %) Internal coordinates : 0.000 s ( 0.481 %) B/P matrices and projection : 0.008 s (50.639 %) Hessian update/contruction : 0.001 s ( 5.261 %) Making the step : 0.004 s (25.112 %) Converting the step to Cartesian: 0.001 s ( 4.431 %) Storing new data : 0.000 s ( 0.263 %) Checking convergence : 0.000 s ( 0.685 %) Final printing : 0.002 s (12.918 %) Total time : 0.015 s Time for energy+gradient : 86.827 s Time for complete geometry iter : 97.236 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 22 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.356321 2.525894 -0.010775 C 11.021601 6.098583 -0.011964 C 8.679689 9.107100 -0.008600 C 5.544965 11.279663 -0.002477 C 1.907361 12.422484 0.003996 C -1.906536 12.421845 0.009220 C -5.543763 11.277774 0.011391 C -8.678077 9.104547 0.009725 C -11.021359 6.096993 0.004572 C -12.358680 2.525333 -0.002520 C -12.379810 -2.543211 -0.010568 C -11.059694 -6.119474 -0.012196 C -8.707665 -9.120402 -0.009009 C -5.555441 -11.265226 -0.002691 C -1.906372 -12.376020 0.004080 C 1.907646 -12.378344 0.009563 C 5.556978 -11.268916 0.011827 C 8.708585 -9.123072 0.009920 C 11.057501 -6.119528 0.004314 C 12.377348 -2.542915 -0.003043 C 12.032531 3.759987 -0.011718 C 12.566088 -1.281002 -0.005411 C 11.619140 -4.974971 0.001956 C 9.594649 -8.204915 0.008421 C 6.678357 -10.662163 0.011664 C 3.159181 -12.130351 0.010733 C -0.637327 -12.499669 0.006129 C -4.377768 -11.755915 -0.000410 C -7.731931 -9.941001 -0.007047 C -10.380927 -7.199853 -0.011604 C -12.063190 -3.777994 -0.011670 C -12.557556 1.265954 -0.004878 C -11.586756 4.953246 0.002339 C -9.559596 8.183372 0.008367 C -6.659998 10.659665 0.011265 C -3.155128 12.164051 0.010333 C 0.637864 12.551553 0.005954 C 4.373359 11.782375 -0.000296 C 7.709237 9.935482 -0.006674 C 10.344265 7.178825 -0.011264 C 9.561023 8.185726 -0.010137 C 11.586127 4.954386 -0.012114 C 12.555060 1.266493 -0.009370 C 12.060997 -3.777896 -0.000507 C 10.379994 -7.200772 0.006546 C 7.733022 -9.943943 0.011024 C 4.379325 -11.759719 0.011516 C 0.638534 -12.501469 0.008024 C -3.157680 -12.126954 0.001890 C -6.676987 -10.658800 -0.004927 C -9.595098 -8.203587 -0.010538 C -11.621224 -4.974869 -0.012214 C -12.568620 -1.281337 -0.009008 C -12.034261 3.759227 -0.000032 C -10.343342 7.176796 0.006640 C -7.707641 9.932946 0.010706 C -4.372336 11.780906 0.011082 C -0.637080 12.551327 0.007755 C 3.156041 12.165116 0.001904 C 6.661429 10.661966 -0.004621 C -12.628079 -0.007868 -0.007049 C 12.625704 -0.007458 -0.007527 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.350063 4.773248 -0.020362 1 C 6.0000 0 12.011 20.827808 11.524652 -0.022609 2 C 6.0000 0 12.011 16.402236 17.209924 -0.016252 3 C 6.0000 0 12.011 10.478465 21.315474 -0.004681 4 C 6.0000 0 12.011 3.604391 23.475093 0.007551 5 C 6.0000 0 12.011 -3.602831 23.473885 0.017424 6 C 6.0000 0 12.011 -10.476195 21.311904 0.021526 7 C 6.0000 0 12.011 -16.399190 17.205101 0.018378 8 C 6.0000 0 12.011 -20.827351 11.521646 0.008640 9 C 6.0000 0 12.011 -23.354521 4.772188 -0.004763 10 C 6.0000 0 12.011 -23.394450 -4.805971 -0.019970 11 C 6.0000 0 12.011 -20.899794 -11.564130 -0.023048 12 C 6.0000 0 12.011 -16.455103 -17.235062 -0.017024 13 C 6.0000 0 12.011 -10.498261 -21.288191 -0.005084 14 C 6.0000 0 12.011 -3.602521 -23.387288 0.007711 15 C 6.0000 0 12.011 3.604929 -23.391681 0.018072 16 C 6.0000 0 12.011 10.501167 -21.295164 0.022350 17 C 6.0000 0 12.011 16.456840 -17.240107 0.018746 18 C 6.0000 0 12.011 20.895649 -11.564231 0.008152 19 C 6.0000 0 12.011 23.389798 -4.805413 -0.005750 20 C 6.0000 0 12.011 22.738188 7.105346 -0.022143 21 C 6.0000 0 12.011 23.746465 -2.420743 -0.010225 22 C 6.0000 0 12.011 21.956992 -9.401333 0.003696 23 C 6.0000 0 12.011 18.131259 -15.505043 0.015914 24 C 6.0000 0 12.011 12.620267 -20.148568 0.022043 25 C 6.0000 0 12.011 5.969987 -22.923041 0.020282 26 C 6.0000 0 12.011 -1.204374 -23.620950 0.011582 27 C 6.0000 0 12.011 -8.272782 -22.215460 -0.000776 28 C 6.0000 0 12.011 -14.611232 -18.785769 -0.013316 29 C 6.0000 0 12.011 -19.617109 -13.605751 -0.021929 30 C 6.0000 0 12.011 -22.796126 -7.139373 -0.022053 31 C 6.0000 0 12.011 -23.730342 2.392307 -0.009217 32 C 6.0000 0 12.011 -21.895795 9.360278 0.004420 33 C 6.0000 0 12.011 -18.065019 15.464332 0.015812 34 C 6.0000 0 12.011 -12.585572 20.143848 0.021288 35 C 6.0000 0 12.011 -5.962327 22.986725 0.019526 36 C 6.0000 0 12.011 1.205389 23.718997 0.011251 37 C 6.0000 0 12.011 8.264450 22.265462 -0.000560 38 C 6.0000 0 12.011 14.568347 18.775340 -0.012611 39 C 6.0000 0 12.011 19.547827 13.566012 -0.021286 40 C 6.0000 0 12.011 18.067714 15.468781 -0.019156 41 C 6.0000 0 12.011 21.894607 9.362433 -0.022892 42 C 6.0000 0 12.011 23.725624 2.393325 -0.017707 43 C 6.0000 0 12.011 22.791982 -7.139189 -0.000958 44 C 6.0000 0 12.011 19.615346 -13.607488 0.012370 45 C 6.0000 0 12.011 14.613293 -18.791330 0.020833 46 C 6.0000 0 12.011 8.275725 -22.222648 0.021762 47 C 6.0000 0 12.011 1.206653 -23.624353 0.015163 48 C 6.0000 0 12.011 -5.967150 -22.916623 0.003572 49 C 6.0000 0 12.011 -12.617677 -20.142213 -0.009310 50 C 6.0000 0 12.011 -18.132108 -15.502533 -0.019914 51 C 6.0000 0 12.011 -21.960931 -9.401139 -0.023081 52 C 6.0000 0 12.011 -23.751250 -2.421377 -0.017022 53 C 6.0000 0 12.011 -22.741458 7.103910 -0.000061 54 C 6.0000 0 12.011 -19.546083 13.562179 0.012549 55 C 6.0000 0 12.011 -14.565331 18.770548 0.020231 56 C 6.0000 0 12.011 -8.262517 22.262685 0.020942 57 C 6.0000 0 12.011 -1.203907 23.718571 0.014654 58 C 6.0000 0 12.011 5.964053 22.988737 0.003599 59 C 6.0000 0 12.011 12.588276 20.148196 -0.008733 60 C 6.0000 0 12.011 -23.863610 -0.014869 -0.013321 61 C 6.0000 0 12.011 23.859122 -0.014094 -0.014223 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.813867338810 0.00000000 0.00000000 C 2 1 0 3.812575785463 162.58687247 0.00000000 C 3 2 1 3.813995999685 162.62254880 359.92557063 C 4 3 2 3.812904697921 162.71669498 359.90705369 C 5 4 3 3.813901077546 162.54931503 359.94935213 C 6 5 4 3.812915889498 162.54885388 359.93373457 C 7 6 5 3.814032079962 162.72448206 359.96883527 C 8 7 6 3.812660532399 162.65934503 0.00000000 C 9 8 7 3.813820661117 162.60389476 0.05483960 C 10 9 8 5.068594217910 159.71168314 0.10697242 C 11 10 9 3.812134435015 159.50031221 0.11216810 C 12 11 10 3.812822567104 162.17240769 0.03829900 C 13 12 11 3.812719674515 162.32013467 359.93346235 C 14 13 12 3.814395442338 162.69853001 359.89700959 C 15 14 13 3.814022898454 163.10443199 359.94134375 C 16 15 14 3.814244298688 163.05529317 359.92507160 C 17 16 15 3.812777509187 162.65971794 359.96595892 C 18 17 16 3.812967109283 162.27694836 0.00000000 C 19 18 17 3.812375848545 162.22801833 0.07003861 C 1 2 3 1.275863325269 5.78383928 179.98214490 C 20 19 18 1.275951571519 168.25135559 0.07840414 C 19 18 17 1.274932487874 168.11024191 0.05520196 C 18 17 16 1.275979387702 168.23082059 0.00000000 C 17 16 15 1.275005996219 168.49283363 359.96734045 C 16 15 14 1.275868901993 168.75700208 359.93374549 C 15 14 13 1.275056006143 168.63454222 359.95397288 C 14 13 12 1.275811427755 168.38755857 359.90649873 C 13 12 11 1.274929213094 168.15218208 359.97226939 C 12 11 10 1.275909254843 168.12080876 0.05125610 C 11 10 9 1.274730725421 165.37934523 0.09118732 C 10 9 8 1.274987498104 168.44664421 0.07343672 C 9 8 7 1.275866383380 168.38159252 0.04275334 C 8 7 6 1.275006146071 168.47586217 0.00000000 C 7 6 5 1.275945672039 168.48539100 359.96954760 C 6 5 4 1.274927524244 168.34376021 359.94165034 C 5 4 3 1.276043097978 168.36417237 359.96059353 C 4 3 2 1.274906294692 168.49877855 359.91470613 C 3 2 1 1.275930715088 168.38233399 359.96285901 C 2 1 21 1.275032160788 168.39640607 179.99967113 C 3 2 1 1.275021296765 5.82947000 179.96373922 C 21 1 22 1.275094260570 174.20822216 0.04546179 C 1 2 3 1.274986460595 168.48230583 0.00000000 C 20 19 18 1.274858287981 5.88727524 180.02998538 C 24 18 25 1.274783549087 174.04812555 0.00000000 C 18 17 16 1.274972330830 5.82853914 179.99803265 C 26 16 27 1.275194089760 174.31129068 0.00000000 C 16 15 14 1.275072479238 5.57622502 179.94697015 C 28 14 29 1.275260720073 174.29545655 0.00000000 C 14 13 12 1.274999427034 5.83169520 179.91915407 C 30 12 31 1.274758589796 174.08219165 359.96313461 C 12 11 10 1.274926488843 5.87132229 180.05149072 C 11 10 9 1.275921467162 8.74873974 180.06937909 C 33 9 34 1.275126274596 174.24058438 0.02339999 C 9 8 7 1.275024617843 5.79826465 180.00674787 C 35 7 36 1.275020539490 174.22731210 0.00000000 C 7 6 5 1.274905949671 5.78300647 179.97360506 C 37 5 38 1.274945493878 174.18460884 0.00000000 C 5 4 3 1.274928727439 5.79478901 179.96950444 C 39 3 41 1.275023555426 174.25078416 359.89226354 C 53 11 31 1.274857802560 174.16331406 0.00000000 C 22 20 44 1.274940025103 174.17361976 0.02477935 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.207164781458 0.00000000 0.00000000 C 2 1 0 7.204724099345 162.58687247 0.00000000 C 3 2 1 7.207407915276 162.62254880 359.92557063 C 4 3 2 7.205345653812 162.71669498 359.90705369 C 5 4 3 7.207228538430 162.54931503 359.94935213 C 6 5 4 7.205366802828 162.54885388 359.93373457 C 7 6 5 7.207476097118 162.72448206 359.96883527 C 8 7 6 7.204884247844 162.65934503 0.00000000 C 9 8 7 7.207076573401 162.60389476 0.05483960 C 10 9 8 9.578254955827 159.71168314 0.10697242 C 11 10 9 7.203890067869 159.50031221 0.11216810 C 12 11 10 7.205190449062 162.17240769 0.03829900 C 13 12 11 7.204996010247 162.32013467 359.93346235 C 14 13 12 7.208162752496 162.69853001 359.89700959 C 15 14 13 7.207458746583 163.10443199 359.94134375 C 16 15 14 7.207877132391 163.05529317 359.92507160 C 17 16 15 7.205105301938 162.65971794 359.96595892 C 18 17 16 7.205463594194 162.27694836 0.00000000 C 19 18 17 7.204346273326 162.22801833 0.07003861 C 1 2 3 2.411032269072 5.78383928 179.98214490 C 20 19 18 2.411199030318 168.25135559 0.07840414 C 19 18 17 2.409273241320 168.11024191 0.05520196 C 18 17 16 2.411251595285 168.23082059 0.00000000 C 17 16 15 2.409412151961 168.49283363 359.96734045 C 16 15 14 2.411042807553 168.75700208 359.93374549 C 15 14 13 2.409506657022 168.63454222 359.95397288 C 14 13 12 2.410934196985 168.38755857 359.90649873 C 13 12 11 2.409267052884 168.15218208 359.97226939 C 12 11 10 2.411119063388 168.12080876 0.05125610 C 11 10 9 2.408891965540 165.37934523 0.09118732 C 10 9 8 2.409377195590 168.44664421 0.07343672 C 9 8 7 2.411038048065 168.38159252 0.04275334 C 8 7 6 2.409412435140 168.47586217 0.00000000 C 7 6 5 2.411187881916 168.48539100 359.96954760 C 6 5 4 2.409263861420 168.34376021 359.94165034 C 5 4 3 2.411371990258 168.36417237 359.96059353 C 4 3 2 2.409223743380 168.49877855 359.91470613 C 3 2 1 2.411159617375 168.38233399 359.96285901 C 2 1 21 2.409461595832 168.39640607 179.99967113 C 3 2 1 2.409441065803 5.82947000 179.96373922 C 21 1 22 2.409578947412 174.20822216 0.04546179 C 1 2 3 2.409375234981 168.48230583 0.00000000 C 20 19 18 2.409133023844 5.88727524 180.02998538 C 24 18 25 2.408991787803 174.04812555 0.00000000 C 18 17 16 2.409348533595 5.82853914 179.99803265 C 26 16 27 2.409767597242 174.31129068 0.00000000 C 16 15 14 2.409537786659 5.57622502 179.94697015 C 28 14 29 2.409893510286 174.29545655 0.00000000 C 14 13 12 2.409399738000 5.83169520 179.91915407 C 30 12 31 2.408944621577 174.08219165 359.96313461 C 12 11 10 2.409261904796 5.87132229 180.05149072 C 11 10 9 2.411142141327 8.74873974 180.06937909 C 33 9 34 2.409639445154 174.24058438 0.02339999 C 9 8 7 2.409447341731 5.79826465 180.00674787 C 35 7 36 2.409439634761 174.22731210 0.00000000 C 7 6 5 2.409223091384 5.78300647 179.97360506 C 37 5 38 2.409297819106 174.18460884 0.00000000 C 5 4 3 2.409266135129 5.79478901 179.96950444 C 39 3 41 2.409445334053 174.25078416 359.89226354 C 53 11 31 2.409132106531 174.16331406 0.00000000 C 22 20 44 2.409287484618 174.17361976 0.02477935 ************************************************************ * 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69502 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.574891264155 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.097e-10 Time for diagonalization ... 0.184 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.228 sec Total time needed ... 0.436 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 ... 1.0000e-11 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 ... 375871 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 10.2 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.4000119243232803 0.00e+00 1.85e-04 5.03e-04 1.78e-04 2.8 *** Restarting incremental Fock matrix formation *** 2 -2360.4001088207955945 -9.69e-05 4.75e-05 1.22e-04 1.79e-04 1.7 3 -2360.4001101586122786 -1.34e-06 3.79e-05 1.26e-04 5.38e-05 1.5 4 -2360.4001092785679248 8.80e-07 2.42e-05 7.31e-05 1.24e-04 1.6 5 -2360.4001103478508412 -1.07e-06 9.51e-06 5.03e-05 9.96e-06 1.7 6 -2360.4001102965862628 5.13e-08 6.46e-06 3.27e-05 1.31e-05 1.7 7 -2360.4001103668338146 -7.02e-08 6.41e-06 1.70e-05 4.11e-06 1.8 8 -2360.4001104180520088 -5.12e-08 2.83e-06 8.17e-06 4.74e-06 1.8 9 -2360.4001104005906200 1.75e-08 4.04e-06 1.08e-05 1.95e-06 1.9 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40011035618090 Eh -64229.75238 eV Components: Nuclear Repulsion : 3936.57489126415521 Eh 107119.64865 eV Electronic Energy : -6296.97500162033612 Eh -171349.40103 eV One Electron Energy: -10994.09366373443845 Eh -299164.49782 eV Two Electron Energy: 4697.11866211410234 Eh 127815.09679 eV Virial components: Potential Energy : -4711.05118270313324 Eh -128194.21995 eV Kinetic Energy : 2350.65107234695188 Eh 63964.46757 eV Virial Ratio : 2.00414737777287 DFT components: N(Alpha) : 185.999999453275 electrons N(Beta) : 185.999999453275 electrons N(Total) : 371.999998906551 electrons E(X) : -321.815102076488 Eh E(C) : -12.136674081806 Eh E(XC) : -333.951776158294 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.7461e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0759e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.0381e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7145e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9502e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.1924e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 26 sec Finished LeanSCF after 26.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 68.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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: 68.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023691999 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225759 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420576595865 ------------------------- -------------------- ************************************************************ * 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 : 0.000018972 0.000003971 -0.000000071 2 C : 0.000016998 0.000009488 -0.000000078 3 C : 0.000013347 0.000014119 -0.000000048 4 C : 0.000008505 0.000017365 -0.000000007 5 C : 0.000002965 0.000019290 0.000000021 6 C : -0.000002971 0.000019290 0.000000052 7 C : -0.000008507 0.000017354 0.000000065 8 C : -0.000013318 0.000014091 0.000000059 9 C : -0.000016976 0.000009494 0.000000032 10 C : -0.000019014 0.000003990 -0.000000011 11 C : -0.000019296 -0.000003903 -0.000000069 12 C : -0.000017420 -0.000009718 -0.000000083 13 C : -0.000013500 -0.000014460 -0.000000054 14 C : -0.000008338 -0.000017463 -0.000000008 15 C : -0.000002775 -0.000018702 0.000000022 16 C : 0.000002762 -0.000018753 0.000000055 17 C : 0.000008360 -0.000017506 0.000000071 18 C : 0.000013545 -0.000014482 0.000000063 19 C : 0.000017372 -0.000009676 0.000000029 20 C : 0.000019279 -0.000003900 -0.000000018 21 C : 0.000018488 0.000005860 -0.000000079 22 C : 0.000019503 -0.000001909 -0.000000034 23 C : 0.000018204 -0.000007796 0.000000015 24 C : 0.000015029 -0.000013061 0.000000055 25 C : 0.000010160 -0.000016701 0.000000071 26 C : 0.000004632 -0.000018522 0.000000062 27 C : -0.000000929 -0.000018752 0.000000032 28 C : -0.000006489 -0.000018048 0.000000001 29 C : -0.000011854 -0.000015661 -0.000000035 30 C : -0.000016317 -0.000011472 -0.000000076 31 C : -0.000018866 -0.000005878 -0.000000080 32 C : -0.000019375 0.000002058 -0.000000026 33 C : -0.000017819 0.000007717 0.000000020 34 C : -0.000014717 0.000012711 0.000000053 35 C : -0.000010196 0.000016418 0.000000065 36 C : -0.000004893 0.000018832 0.000000058 37 C : 0.000000993 0.000019506 0.000000031 38 C : 0.000006735 0.000018179 0.000000002 39 C : 0.000011816 0.000015348 -0.000000030 40 C : 0.000015956 0.000011169 -0.000000070 41 C : 0.000014752 0.000012733 -0.000000060 42 C : 0.000017821 0.000007698 -0.000000081 43 C : 0.000019342 0.000002048 -0.000000062 44 C : 0.000018849 -0.000005870 0.000000001 45 C : 0.000016315 -0.000011448 0.000000045 46 C : 0.000011886 -0.000015678 0.000000068 47 C : 0.000006510 -0.000018107 0.000000068 48 C : 0.000000908 -0.000018821 0.000000046 49 C : -0.000004623 -0.000018448 0.000000013 50 C : -0.000010131 -0.000016671 -0.000000021 51 C : -0.000015030 -0.000013089 -0.000000067 52 C : -0.000018228 -0.000007814 -0.000000083 53 C : -0.000019521 -0.000001910 -0.000000057 54 C : -0.000018518 0.000005885 0.000000007 55 C : -0.000015923 0.000011160 0.000000045 56 C : -0.000011797 0.000015319 0.000000063 57 C : -0.000006741 0.000018175 0.000000063 58 C : -0.000000999 0.000019505 0.000000044 59 C : 0.000004887 0.000018834 0.000000012 60 C : 0.000010203 0.000016441 -0.000000017 61 C : -0.000019553 0.000000087 -0.000000040 62 C : 0.000019537 0.000000084 -0.000000048 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 ... 0.0001534180 RMS gradient ... 0.0000112492 MAX gradient ... 0.0000195533 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000059869 0.000000271 0.000000591 2 C : 0.000052450 -0.000049118 -0.000002291 3 C : -0.000019031 0.000011195 -0.000005343 4 C : -0.000052330 -0.000014927 -0.000000146 5 C : 0.000089326 0.000008072 -0.000001525 6 C : -0.000088101 0.000009246 0.000001314 7 C : 0.000043980 -0.000014725 0.000000252 8 C : 0.000013780 0.000004392 -0.000001242 9 C : -0.000052257 -0.000054311 -0.000003713 10 C : 0.000050733 0.000008353 -0.000003959 11 C : 0.000055146 -0.000207191 -0.000000034 12 C : -0.000044832 -0.000057200 -0.000001852 13 C : 0.000065741 -0.000008999 -0.000005538 14 C : 0.000097149 -0.000065937 0.000000344 15 C : -0.000103462 -0.000060455 -0.000001627 16 C : 0.000096353 -0.000009044 0.000001449 17 C : -0.000085226 -0.000060470 0.000000325 18 C : 0.000013770 -0.000039799 -0.000001906 19 C : 0.000011262 0.000011292 -0.000004548 20 C : -0.000023047 -0.000050064 -0.000003223 21 C : 0.000070438 -0.000111806 -0.000001283 22 C : -0.000019970 0.000023511 -0.000000537 23 C : -0.000056501 -0.000055936 -0.000000256 24 C : 0.000168892 0.000192859 0.000001302 25 C : -0.000102426 -0.000094452 0.000000398 26 C : -0.000309385 -0.000086982 -0.000002351 27 C : 0.000104899 0.000129244 -0.000002524 28 C : -0.000491456 0.000208086 -0.000003283 29 C : -0.000144569 0.000144351 0.000005023 30 C : 0.000177217 -0.000129639 0.000001993 31 C : -0.000024567 0.000114778 -0.000001607 32 C : -0.000009071 -0.000212090 0.000000082 33 C : 0.000107099 0.000177521 0.000000214 34 C : -0.000204420 -0.000193352 0.000001307 35 C : 0.000118511 0.000112058 0.000000116 36 C : 0.000174490 0.000073505 -0.000002022 37 C : -0.000086392 0.000007051 -0.000002154 38 C : 0.000209285 -0.000103721 -0.000002493 39 C : 0.000101453 -0.000104350 0.000004950 40 C : -0.000261822 0.000281869 0.000002496 41 C : 0.000262645 -0.000260726 -0.000000482 42 C : -0.000075549 0.000138632 -0.000000839 43 C : 0.000001706 -0.000048810 -0.000003068 44 C : 0.000062150 0.000107659 0.000004779 45 C : -0.000140867 -0.000191485 0.000004092 46 C : 0.000094277 0.000129530 0.000001210 47 C : 0.000380881 0.000159302 0.000001707 48 C : -0.000113576 -0.000028038 0.000002428 49 C : 0.000416537 -0.000115638 0.000004074 50 C : 0.000100556 -0.000104533 0.000000842 51 C : -0.000238261 0.000174828 -0.000000819 52 C : 0.000025177 0.000116046 -0.000000496 53 C : 0.000012205 0.000116574 -0.000002470 54 C : -0.000103110 -0.000167538 0.000004636 55 C : 0.000210118 0.000215904 0.000003078 56 C : -0.000104430 -0.000109834 0.000000602 57 C : -0.000227751 -0.000106942 0.000001556 58 C : 0.000085779 0.000005100 0.000002224 59 C : -0.000155906 0.000069146 0.000003260 60 C : -0.000112952 0.000111345 0.000001021 61 C : 0.000021901 0.000052186 0.000003119 62 C : 0.000015229 0.000004210 0.000002849 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000218 -0.0000006971 0.0000015203 Norm of the Cartesian gradient ... 0.0015128145 RMS gradient ... 0.0001109249 MAX gradient ... 0.0004914556 ------- TIMINGS ------- Total SCF gradient time .... 1.340 sec Densities .... 0.043 sec ( 3.2%) One electron gradient .... 0.088 sec ( 6.6%) RI-J Coulomb gradient .... 0.402 sec ( 30.0%) XC gradient .... 0.659 sec ( 49.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420576596 Eh Current gradient norm .... 0.001512815 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 .... 0.996789621 Lowest eigenvalues of augmented Hessian: -0.000003685 0.000348705 0.003896621 0.008716823 0.009999133 Length of the computed step .... 0.080323159 The final length of the internal step .... 0.080323159 Converting the step to Cartesian space: Initial RMS(Int)= 0.0055296743 Transforming coordinates: Iter 0: RMS(Cart)= 0.0092584958 RMS(Int)= 0.0055296355 Iter 5: RMS(Cart)= 0.0000001303 RMS(Int)= 0.0000000680 done Storing new coordinates .... done The predicted energy change is .... -0.000001854 Previously predicted energy change .... -0.000000989 Actually observed energy change .... -0.000001544 Ratio of predicted to observed change .... 1.561308967 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000015442 0.0000050000 YES RMS gradient 0.0000731427 0.0001000000 YES MAX gradient 0.0004208440 0.0003000000 NO RMS step 0.0055296743 0.0020000000 NO MAX step 0.0352208015 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0186 Max(Angles) 0.10 Max(Dihed) 0.04 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 3,C 0) 11.0916 -0.000009 -0.0014 11.0902 2. B(C 6,C 0) 19.9251 -0.000008 0.0039 19.9290 3. B(C 6,C 3) 11.0887 0.000004 0.0030 11.0917 4. B(C 9,C 3) 19.9293 -0.000006 0.0044 19.9337 5. B(C 9,C 6) 11.0927 0.000001 -0.0013 11.0915 6. B(C 9,C 0) 24.7150 -0.000023 0.0110 24.7260 7. B(C 20,C 0) 1.2759 0.000003 0.0001 1.2760 8. B(C 21,C 19) 1.2760 -0.000011 0.0001 1.2761 9. B(C 22,C 18) 1.2749 -0.000017 -0.0001 1.2748 10. B(C 23,C 3) 19.9010 -0.000000 -0.0087 19.8923 11. B(C 23,C 6) 24.6728 0.000007 -0.0101 24.6627 12. B(C 23,C 17) 1.2760 -0.000017 0.0001 1.2761 13. B(C 23,C 9) 24.4354 -0.000004 -0.0039 24.4315 14. B(C 23,C 0) 11.0805 -0.000005 0.0016 11.0821 15. B(C 24,C 16) 1.2750 -0.000018 -0.0001 1.2749 16. B(C 25,C 15) 1.2759 -0.000029 0.0001 1.2760 17. B(C 26,C 23) 11.0968 0.000016 -0.0005 11.0962 18. B(C 26,C 0) 19.8646 -0.000011 0.0162 19.8808 19. B(C 26,C 3) 24.5698 -0.000013 0.0117 24.5815 20. B(C 26,C 6) 24.2784 -0.000017 0.0111 24.2895 21. B(C 26,C 14) 1.2751 0.000081 -0.0001 1.2750 22. B(C 26,C 9) 19.0563 -0.000034 0.0157 19.0720 23. B(C 27,C 13) 1.2758 -0.000113 0.0001 1.2759 24. B(C 28,C 12) 1.2749 -0.000060 -0.0001 1.2748 25. B(C 29,C 23) 20.0009 0.000025 -0.0186 19.9822 26. B(C 29,C 3) 24.3952 -0.000003 -0.0122 24.3831 27. B(C 29,C 11) 1.2759 -0.000041 0.0001 1.2760 28. B(C 29,C 26) 11.0917 0.000001 0.0004 11.0921 29. B(C 29,C 0) 24.7300 -0.000005 -0.0058 24.7242 30. B(C 29,C 9) 9.9243 -0.000027 -0.0010 9.9232 31. B(C 29,C 6) 19.1003 -0.000009 -0.0117 19.0886 32. B(C 30,C 10) 1.2747 -0.000222 -0.0002 1.2746 33. B(C 31,C 9) 1.2750 0.000032 -0.0001 1.2749 34. B(C 32,C 8) 1.2759 -0.000040 0.0001 1.2760 35. B(C 33,C 7) 1.2750 0.000016 -0.0001 1.2749 36. B(C 34,C 6) 1.2759 -0.000006 0.0001 1.2760 37. B(C 35,C 5) 1.2749 0.000012 -0.0001 1.2748 38. B(C 36,C 4) 1.2760 0.000098 0.0001 1.2761 39. B(C 37,C 3) 1.2749 -0.000049 -0.0001 1.2748 40. B(C 38,C 2) 1.2759 0.000011 0.0000 1.2760 41. B(C 39,C 1) 1.2750 0.000043 -0.0001 1.2749 42. B(C 40,C 39) 1.2757 -0.000338 0.0001 1.2758 43. B(C 40,C 2) 1.2750 0.000031 -0.0001 1.2749 44. B(C 41,C 20) 1.2751 0.000131 -0.0001 1.2750 45. B(C 41,C 1) 1.2759 -0.000026 0.0001 1.2760 46. B(C 42,C 0) 1.2750 0.000011 -0.0001 1.2749 47. B(C 43,C 22) 1.2760 0.000057 0.0000 1.2761 48. B(C 43,C 19) 1.2749 -0.000065 -0.0001 1.2747 49. B(C 44,C 23) 1.2748 -0.000241 -0.0001 1.2747 50. B(C 44,C 18) 1.2760 -0.000002 0.0001 1.2761 51. B(C 45,C 24) 1.2760 0.000120 0.0001 1.2761 52. B(C 45,C 17) 1.2750 -0.000033 -0.0001 1.2748 53. B(C 46,C 25) 1.2752 0.000294 -0.0000 1.2752 54. B(C 46,C 16) 1.2758 -0.000120 0.0001 1.2759 55. B(C 47,C 26) 1.2759 -0.000047 0.0000 1.2759 56. B(C 47,C 15) 1.2751 0.000065 -0.0001 1.2750 57. B(C 48,C 27) 1.2753 0.000421 -0.0000 1.2752 58. B(C 48,C 14) 1.2759 -0.000014 0.0001 1.2759 59. B(C 49,C 28) 1.2760 0.000142 0.0001 1.2760 60. B(C 49,C 13) 1.2750 0.000001 -0.0001 1.2749 61. B(C 50,C 29) 1.2748 -0.000298 -0.0001 1.2747 62. B(C 50,C 12) 1.2760 -0.000008 0.0001 1.2761 63. B(C 51,C 30) 1.2759 -0.000105 -0.0000 1.2758 64. B(C 51,C 11) 1.2749 -0.000011 -0.0001 1.2748 65. B(C 52,C 10) 1.2759 -0.000007 0.0001 1.2760 66. B(C 53,C 32) 1.2751 0.000164 -0.0001 1.2750 67. B(C 53,C 9) 1.2758 -0.000029 0.0001 1.2759 68. B(C 54,C 33) 1.2757 -0.000265 0.0001 1.2758 69. B(C 54,C 8) 1.2750 0.000033 -0.0001 1.2749 70. B(C 55,C 34) 1.2750 0.000155 -0.0001 1.2749 71. B(C 55,C 7) 1.2759 0.000005 0.0000 1.2759 72. B(C 56,C 35) 1.2761 0.000201 0.0002 1.2763 73. B(C 56,C 6) 1.2749 -0.000048 -0.0001 1.2748 74. B(C 57,C 36) 1.2749 0.000011 -0.0001 1.2748 75. B(C 57,C 5) 1.2760 0.000097 0.0001 1.2761 76. B(C 58,C 37) 1.2761 0.000182 0.0002 1.2762 77. B(C 58,C 4) 1.2749 0.000011 -0.0001 1.2748 78. B(C 59,C 38) 1.2750 0.000156 -0.0001 1.2750 79. B(C 59,C 3) 1.2759 0.000001 0.0001 1.2760 80. B(C 60,C 52) 1.2749 -0.000123 -0.0001 1.2747 81. B(C 60,C 31) 1.2758 -0.000177 0.0001 1.2759 82. B(C 61,C 42) 1.2759 -0.000038 0.0001 1.2760 83. B(C 61,C 21) 1.2749 -0.000033 -0.0001 1.2748 84. A(C 20,C 0,C 42) 174.27 -0.000013 -0.03 174.24 85. L(C 39,C 1,C 41,C 20, 1) 174.17 -0.000020 -0.01 174.17 86. L(C 39,C 1,C 41,C 20, 2) 180.00 0.000003 -0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000002 -0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.21 0.000016 0.00 174.21 89. A(C 37,C 3,C 59) 174.27 0.000047 0.00 174.27 90. A(C 36,C 4,C 58) 174.16 -0.000057 0.03 174.19 91. A(C 35,C 5,C 57) 174.16 -0.000060 0.03 174.19 92. A(C 34,C 6,C 56) 174.27 0.000041 -0.00 174.27 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000002 0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.23 0.000025 -0.00 174.22 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000001 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.18 -0.000024 -0.01 174.17 97. A(C 31,C 9,C 53) 174.24 -0.000075 -0.01 174.23 98. A(C 30,C 10,C 52) 174.13 0.000085 0.00 174.13 99. L(C 29,C 11,C 51,C 30, 1) 173.99 -0.000053 0.02 174.01 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000003 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.13 -0.000009 0.10 174.23 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000002 -0.00 180.00 103. A(C 27,C 13,C 49) 174.22 -0.000024 -0.01 174.21 104. A(C 26,C 14,C 48) 174.31 -0.000042 -0.08 174.23 105. A(C 25,C 15,C 47) 174.33 -0.000029 -0.03 174.30 106. A(C 24,C 16,C 46) 174.21 -0.000041 0.00 174.21 107. L(C 23,C 17,C 45,C 44, 1) 174.06 -0.000042 0.03 174.09 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000002 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 174.07 0.000018 0.06 174.12 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000001 0.00 180.00 111. A(C 21,C 19,C 43) 174.14 0.000034 0.02 174.16 112. L(C 0,C 20,C 41,C 1, 1) 174.21 -0.000042 -0.03 174.18 113. L(C 0,C 20,C 41,C 1, 2) 180.00 -0.000003 0.00 180.00 114. A(C 19,C 21,C 61) 174.17 0.000037 -0.04 174.13 115. A(C 18,C 22,C 43) 174.12 0.000053 0.01 174.13 116. A(C 17,C 23,C 44) 174.05 -0.000007 0.05 174.10 117. A(C 16,C 24,C 45) 174.16 -0.000036 0.01 174.17 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000004 -0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 174.31 -0.000002 -0.00 174.31 120. L(C 14,C 26,C 47,C 48, 2) 180.00 0.000004 -0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.52 0.000073 -0.05 174.46 122. L(C 13,C 27,C 48,C 49, 2) 180.00 0.000006 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.30 0.000050 -0.05 174.25 124. A(C 12,C 28,C 49) 174.17 0.000013 -0.01 174.16 125. A(C 11,C 29,C 50) 174.08 -0.000027 0.10 174.19 126. L(C 10,C 30,C 51,C 11, 2) 180.00 -0.000003 0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.11 0.000080 0.01 174.12 128. A(C 9,C 31,C 60) 174.20 -0.000006 -0.06 174.13 129. A(C 8,C 32,C 53) 174.24 -0.000019 -0.01 174.23 130. A(C 7,C 33,C 54) 174.17 -0.000028 -0.01 174.15 131. A(C 6,C 34,C 55) 174.23 0.000020 -0.01 174.22 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000004 -0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.19 -0.000030 0.03 174.23 134. L(C 4,C 36,C 57,C 58, 2) 180.00 0.000003 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.18 -0.000050 0.02 174.21 136. L(C 3,C 37,C 58,C 59, 2) 180.00 0.000006 0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.23 0.000048 -0.01 174.22 138. A(C 2,C 38,C 59) 174.25 0.000051 -0.02 174.23 139. A(C 1,C 39,C 40) 174.21 0.000017 -0.01 174.20 140. A(C 2,C 40,C 39) 174.15 -0.000037 -0.01 174.14 141. A(C 1,C 41,C 20) 174.23 -0.000007 -0.03 174.21 142. A(C 0,C 42,C 61) 174.21 -0.000008 -0.07 174.14 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000000 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.11 0.000010 0.05 174.15 145. A(C 18,C 44,C 23) 174.04 -0.000003 0.02 174.06 146. A(C 17,C 45,C 24) 174.18 0.000022 0.04 174.21 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000001 -0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.27 0.000014 -0.02 174.25 149. L(C 15,C 47,C 26,C 25, 1) 174.38 -0.000004 -0.08 174.30 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000001 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000006 -0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.34 0.000015 0.00 174.34 153. A(C 13,C 49,C 28) 174.17 -0.000041 0.03 174.20 154. A(C 12,C 50,C 29) 173.99 -0.000116 0.04 174.03 155. A(C 11,C 51,C 30) 174.14 0.000089 0.02 174.16 156. A(C 10,C 52,C 60) 174.16 0.000087 -0.07 174.09 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000001 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.19 -0.000096 -0.01 174.18 159. A(C 8,C 54,C 33) 174.22 0.000019 -0.01 174.21 160. A(C 7,C 55,C 34) 174.26 0.000060 -0.02 174.25 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000001 -0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 174.23 0.000040 -0.01 174.22 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000001 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.19 -0.000049 0.02 174.21 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000006 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.19 -0.000026 0.03 174.22 167. A(C 3,C 59,C 38) 174.22 0.000016 -0.01 174.21 168. L(C 31,C 60,C 52,C 9, 2) 180.00 -0.000001 -0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.16 0.000048 0.02 174.18 170. L(C 21,C 61,C 42,C 19, 2) 180.00 -0.000001 0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.15 -0.000008 0.03 174.18 172. D(C 35,C 5,C 4,C 58) -0.05 -0.000021 0.03 -0.02 173. D(C 25,C 15,C 14,C 48) -0.05 -0.000022 0.04 -0.01 174. D(C 61,C 21,C 19,C 43) 0.02 0.000015 -0.02 0.01 175. D(C 18,C 22,C 19,C 21) 0.06 0.000024 -0.04 0.02 176. D(C 45,C 24,C 16,C 46) -0.00 -0.000001 -0.00 -0.00 177. D(C 15,C 25,C 16,C 24) -0.02 -0.000005 0.00 -0.02 178. D(C 13,C 27,C 14,C 26) -0.04 -0.000013 0.02 -0.01 179. D(C 60,C 31,C 9,C 53) 0.01 0.000015 -0.01 0.01 180. D(C 8,C 32,C 9,C 31) 0.07 0.000024 -0.04 0.03 181. D(C 55,C 34,C 6,C 56) 0.00 -0.000001 -0.00 -0.00 182. D(C 5,C 35,C 6,C 34) -0.02 -0.000004 -0.00 -0.02 183. D(C 3,C 37,C 4,C 36) -0.03 -0.000012 0.02 -0.01 184. D(C 2,C 40,C 39,C 1) -0.00 -0.000010 0.00 -0.00 185. D(C 39,C 40,C 38,C 59) -0.07 -0.000023 0.04 -0.03 186. D(C 1,C 41,C 0,C 42) 0.02 0.000008 0.00 0.02 187. D(C 20,C 41,C 39,C 40) -0.03 -0.000010 0.03 -0.01 188. D(C 0,C 42,C 21,C 19) 0.04 0.000018 -0.02 0.02 189. D(C 61,C 42,C 0,C 20) 0.01 0.000009 -0.00 0.00 190. D(C 18,C 44,C 23,C 17) 0.00 0.000012 -0.00 0.00 191. D(C 23,C 44,C 22,C 43) 0.06 0.000021 -0.04 0.02 192. D(C 17,C 45,C 24,C 16) 0.00 0.000003 -0.00 0.00 193. D(C 24,C 45,C 23,C 44) 0.02 0.000009 -0.02 0.00 194. D(C 16,C 46,C 15,C 47) -0.02 -0.000006 0.00 -0.02 195. D(C 14,C 48,C 13,C 49) -0.03 -0.000013 0.02 -0.01 196. D(C 13,C 49,C 28,C 12) -0.01 -0.000017 0.00 -0.00 197. D(C 28,C 49,C 13,C 27) -0.02 -0.000017 0.01 -0.01 198. D(C 12,C 50,C 29,C 11) -0.00 -0.000009 0.00 -0.00 199. D(C 29,C 50,C 28,C 49) -0.08 -0.000023 0.03 -0.05 200. D(C 30,C 51,C 29,C 50) -0.02 -0.000009 0.03 0.00 201. D(C 11,C 51,C 10,C 52) 0.03 0.000009 -0.00 0.02 202. D(C 60,C 52,C 10,C 30) 0.02 0.000010 -0.01 0.01 203. D(C 10,C 52,C 31,C 9) 0.05 0.000019 -0.02 0.03 204. D(C 8,C 54,C 33,C 7) 0.00 0.000011 -0.00 0.00 205. D(C 33,C 54,C 32,C 53) 0.05 0.000019 -0.04 0.01 206. D(C 7,C 55,C 34,C 6) 0.00 0.000002 -0.00 0.00 207. D(C 34,C 55,C 33,C 54) 0.01 0.000008 -0.01 -0.00 208. D(C 6,C 56,C 5,C 57) -0.02 -0.000006 0.00 -0.02 209. D(C 4,C 58,C 3,C 59) -0.03 -0.000013 0.02 -0.01 210. D(C 3,C 59,C 38,C 2) -0.01 -0.000016 0.00 -0.00 211. D(C 38,C 59,C 3,C 37) -0.01 -0.000016 0.01 -0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.197 %) Internal coordinates : 0.000 s ( 0.480 %) B/P matrices and projection : 0.008 s (51.038 %) Hessian update/contruction : 0.001 s ( 5.388 %) Making the step : 0.004 s (25.230 %) Converting the step to Cartesian: 0.001 s ( 3.942 %) Storing new data : 0.000 s ( 0.263 %) Checking convergence : 0.000 s ( 0.683 %) Final printing : 0.002 s (12.766 %) Total time : 0.015 s Time for energy+gradient : 80.284 s Time for complete geometry iter : 90.576 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 23 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.361926 2.529173 -0.004053 C 11.027424 6.101899 -0.005469 C 8.683602 9.108786 -0.004682 C 5.546599 11.278083 -0.002296 C 1.907540 12.416435 0.000571 C -1.906507 12.415589 0.003269 C -5.545119 11.275766 0.004972 C -8.681650 9.105778 0.005017 C -11.026551 6.099647 0.003315 C -12.364049 2.528055 0.000241 C -12.378502 -2.540120 -0.004124 C -11.051024 -6.113435 -0.005711 C -8.698664 -9.114649 -0.004865 C -5.552740 -11.268467 -0.002186 C -1.906360 -12.388231 0.000827 C 1.907238 -12.389255 0.003464 C 5.554138 -11.271467 0.005062 C 8.701134 -9.118983 0.004951 C 11.048883 -6.114169 0.003063 C 12.373742 -2.539458 0.000007 C 12.038747 3.763523 -0.004774 C 12.565501 -1.277889 -0.001097 C 11.611721 -4.970302 0.002139 C 9.586201 -8.199708 0.004512 C 6.673961 -10.662050 0.005231 C 3.158326 -12.138564 0.004142 C -0.637497 -12.512814 0.001775 C -4.376463 -11.762724 -0.001186 C -7.725354 -9.937895 -0.004056 C -10.370608 -7.192870 -0.005703 C -12.059108 -3.774026 -0.004916 C -12.562485 1.268722 -0.000914 C -11.592276 4.955949 0.002417 C -9.563782 8.185304 0.004642 C -6.662160 10.658950 0.005181 C -3.155232 12.158892 0.003980 C 0.637911 12.544948 0.001522 C 4.374427 11.779294 -0.001367 C 7.712477 9.936444 -0.003975 C 10.349571 7.181710 -0.005438 C 9.565604 8.188179 -0.005172 C 11.592459 4.957841 -0.005247 C 12.559363 1.269658 -0.003177 C 12.054996 -3.773699 0.001116 C 10.371214 -7.195432 0.003880 C 7.727051 -9.941382 0.005192 C 4.377635 -11.765259 0.004699 C 0.638399 -12.514345 0.002673 C -3.157200 -12.136419 -0.000165 C -6.672278 -10.658535 -0.003155 C -9.585160 -8.196789 -0.005419 C -11.614565 -4.969915 -0.005447 C -12.570302 -1.278607 -0.003157 C -12.039774 3.762077 0.001389 C -10.348118 7.179077 0.004070 C -7.710533 9.933412 0.005194 C -4.373150 11.777453 0.004573 C -0.636934 12.544654 0.002447 C 3.156374 12.160256 -0.000395 C 6.663927 10.661768 -0.003174 C -12.631150 -0.005318 -0.002052 C 12.627205 -0.004548 -0.002161 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.360655 4.779445 -0.007659 1 C 6.0000 0 12.011 20.838811 11.530919 -0.010336 2 C 6.0000 0 12.011 16.409630 17.213111 -0.008848 3 C 6.0000 0 12.011 10.481553 21.312488 -0.004339 4 C 6.0000 0 12.011 3.604728 23.463661 0.001080 5 C 6.0000 0 12.011 -3.602776 23.462063 0.006177 6 C 6.0000 0 12.011 -10.478756 21.308111 0.009396 7 C 6.0000 0 12.011 -16.405941 17.207427 0.009481 8 C 6.0000 0 12.011 -20.837161 11.526663 0.006264 9 C 6.0000 0 12.011 -23.364667 4.777331 0.000455 10 C 6.0000 0 12.011 -23.391978 -4.800132 -0.007792 11 C 6.0000 0 12.011 -20.883409 -11.552718 -0.010793 12 C 6.0000 0 12.011 -16.438093 -17.224191 -0.009193 13 C 6.0000 0 12.011 -10.493159 -21.294317 -0.004132 14 C 6.0000 0 12.011 -3.602499 -23.410365 0.001562 15 C 6.0000 0 12.011 3.604157 -23.412298 0.006546 16 C 6.0000 0 12.011 10.495800 -21.299986 0.009566 17 C 6.0000 0 12.011 16.442760 -17.232380 0.009356 18 C 6.0000 0 12.011 20.879363 -11.554104 0.005788 19 C 6.0000 0 12.011 23.382983 -4.798880 0.000013 20 C 6.0000 0 12.011 22.749935 7.112028 -0.009022 21 C 6.0000 0 12.011 23.745355 -2.414861 -0.002073 22 C 6.0000 0 12.011 21.942972 -9.392510 0.004042 23 C 6.0000 0 12.011 18.115295 -15.495203 0.008526 24 C 6.0000 0 12.011 12.611959 -20.148354 0.009884 25 C 6.0000 0 12.011 5.968371 -22.938561 0.007827 26 C 6.0000 0 12.011 -1.204694 -23.645792 0.003354 27 C 6.0000 0 12.011 -8.270316 -22.228327 -0.002240 28 C 6.0000 0 12.011 -14.598803 -18.779899 -0.007664 29 C 6.0000 0 12.011 -19.597608 -13.592555 -0.010776 30 C 6.0000 0 12.011 -22.788412 -7.131876 -0.009290 31 C 6.0000 0 12.011 -23.739657 2.397537 -0.001727 32 C 6.0000 0 12.011 -21.906228 9.365385 0.004568 33 C 6.0000 0 12.011 -18.072929 15.467983 0.008772 34 C 6.0000 0 12.011 -12.589658 20.142496 0.009791 35 C 6.0000 0 12.011 -5.962524 22.976976 0.007521 36 C 6.0000 0 12.011 1.205477 23.706516 0.002877 37 C 6.0000 0 12.011 8.266469 22.259641 -0.002584 38 C 6.0000 0 12.011 14.574469 18.777158 -0.007512 39 C 6.0000 0 12.011 19.557854 13.571466 -0.010275 40 C 6.0000 0 12.011 18.076371 15.473416 -0.009774 41 C 6.0000 0 12.011 21.906573 9.368962 -0.009915 42 C 6.0000 0 12.011 23.733756 2.399306 -0.006004 43 C 6.0000 0 12.011 22.780642 -7.131257 0.002108 44 C 6.0000 0 12.011 19.598754 -13.597396 0.007332 45 C 6.0000 0 12.011 14.602011 -18.786489 0.009811 46 C 6.0000 0 12.011 8.272532 -22.233117 0.008881 47 C 6.0000 0 12.011 1.206400 -23.648685 0.005051 48 C 6.0000 0 12.011 -5.966244 -22.934508 -0.000311 49 C 6.0000 0 12.011 -12.608778 -20.141712 -0.005962 50 C 6.0000 0 12.011 -18.113328 -15.489686 -0.010241 51 C 6.0000 0 12.011 -21.948347 -9.391779 -0.010292 52 C 6.0000 0 12.011 -23.754427 -2.416216 -0.005966 53 C 6.0000 0 12.011 -22.751875 7.109296 0.002626 54 C 6.0000 0 12.011 -19.555109 13.566490 0.007692 55 C 6.0000 0 12.011 -14.570797 18.771428 0.009816 56 C 6.0000 0 12.011 -8.264056 22.256161 0.008642 57 C 6.0000 0 12.011 -1.203631 23.705960 0.004623 58 C 6.0000 0 12.011 5.964683 22.979553 -0.000746 59 C 6.0000 0 12.011 12.592997 20.147821 -0.005999 60 C 6.0000 0 12.011 -23.869414 -0.010049 -0.003877 61 C 6.0000 0 12.011 23.861960 -0.008594 -0.004085 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.813826169809 0.00000000 0.00000000 C 2 1 0 3.812462260179 162.54602080 0.00000000 C 3 2 1 3.814006135324 162.60044000 359.97354370 C 4 3 2 3.812952190653 162.70587186 359.95498847 C 5 4 3 3.814047835674 162.61684314 0.00000000 C 6 5 4 3.812964077907 162.61913724 359.97102216 C 7 6 5 3.814011017974 162.71638007 359.97387048 C 8 7 6 3.812529683000 162.63278058 0.00000000 C 9 8 7 3.813815166710 162.57439166 0.00000000 C 10 9 8 5.068197703201 159.63335531 0.04428956 C 11 10 9 3.811925460412 159.45669304 0.06387061 C 12 11 10 3.813251220695 162.29042479 0.03964747 C 13 12 11 3.812581114496 162.48644323 359.97516150 C 14 13 12 3.814442203728 162.67415019 359.93764178 C 15 14 13 3.813598879235 162.94421409 0.00000000 C 16 15 14 3.814358858421 162.94414232 0.00000000 C 17 16 15 3.812711747127 162.66909417 359.97427862 C 18 17 16 3.813245218324 162.37289992 0.00000000 C 19 18 17 3.812324356553 162.33414685 0.00000000 C 1 2 3 1.275956316640 5.81000305 179.99633878 C 20 19 18 1.276059468080 168.30714086 0.02810619 C 19 18 17 1.274839890395 168.19785930 0.00000000 C 18 17 16 1.276091860128 168.28524120 0.00000000 C 17 16 15 1.274909190481 168.48507525 359.97691006 C 16 15 14 1.275957476460 168.65385700 0.00000000 C 15 14 13 1.274965225085 168.53641993 0.00000000 C 14 13 12 1.275899734716 168.39452007 359.94209151 C 13 12 11 1.274780952867 168.31464255 0.00000000 C 12 11 10 1.275988605151 168.15482454 0.03881384 C 11 10 9 1.274572673576 165.32427303 0.04800950 C 10 9 8 1.274871599353 168.42456710 0.02843439 C 9 8 7 1.275967679909 168.36344944 0.00000000 C 8 7 6 1.274923079047 168.45863639 0.00000000 C 7 6 5 1.276026826668 168.48661195 359.97516165 C 6 5 4 1.274836511207 168.39638064 359.97632780 C 5 4 3 1.276116862338 168.40939040 0.00000000 C 4 3 2 1.274833608186 168.48658703 359.95834981 C 3 2 1 1.275971042486 168.37571130 0.00000000 C 2 1 21 1.274941929431 168.36327620 179.99963476 C 3 2 1 1.274929055835 5.83726367 179.99228237 C 21 1 22 1.274977997479 174.18239782 0.04510952 C 1 2 3 1.274896150608 168.42702710 0.00000000 C 20 19 18 1.274735622430 5.85533557 180.01011445 C 24 18 25 1.274682662865 174.09980883 0.00000000 C 18 17 16 1.274824314836 5.80238539 179.99531776 C 26 16 27 1.275175741975 174.30822999 0.00000000 C 16 15 14 1.274989902322 5.64578410 179.98558053 C 28 14 29 1.275244903679 174.24836978 0.00000000 C 14 13 12 1.274904942889 5.81513962 179.94914266 C 30 12 31 1.274668567895 174.18607118 0.00000000 C 12 11 10 1.274839481266 5.85477704 180.03913089 C 11 10 9 1.276011571362 8.80839619 180.03523639 C 33 9 34 1.274983672010 174.22835544 0.00000000 C 9 8 7 1.274927615471 5.80586910 179.99998592 C 35 7 36 1.274947947180 174.22132889 0.00000000 C 7 6 5 1.274833252060 5.78083401 179.97900153 C 37 5 38 1.274845552161 174.20694564 0.00000000 C 5 4 3 1.274839582036 5.77793984 179.98773177 C 39 3 41 1.274971553631 174.23328829 359.94895281 C 53 11 31 1.274742212730 174.09098013 0.00000000 C 22 20 44 1.274836424333 174.13146799 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.207086983320 0.00000000 0.00000000 C 2 1 0 7.204509567648 162.54602080 0.00000000 C 3 2 1 7.207427068858 162.60044000 359.97354370 C 4 3 2 7.205435402069 162.70587186 359.95498847 C 5 4 3 7.207505871099 162.61684314 0.00000000 C 6 5 4 7.205457865723 162.61913724 359.97102216 C 7 6 5 7.207436295729 162.71638007 359.97387048 C 8 7 6 7.204636978315 162.63278058 0.00000000 C 9 8 7 7.207066190477 162.57439166 0.00000000 C 10 9 8 9.577505651618 159.63335531 0.04428956 C 11 10 9 7.203495163100 159.45669304 0.06387061 C 12 11 10 7.206000486955 162.29042479 0.03964747 C 13 12 11 7.204734169758 162.48644323 359.97516150 C 14 13 12 7.208251118718 162.67415019 359.93764178 C 15 14 13 7.206657466384 162.94421409 0.00000000 C 16 15 14 7.208093618913 162.94414232 0.00000000 C 17 16 15 7.204981029654 162.66909417 359.97427862 C 18 17 16 7.205989144117 162.37289992 0.00000000 C 19 18 17 7.204248967563 162.33414685 0.00000000 C 1 2 3 2.411207997297 5.81000305 179.99633878 C 20 19 18 2.411402925268 168.30714086 0.02810619 C 19 18 17 2.409098257445 168.19785930 0.00000000 C 18 17 16 2.411464137368 168.28524120 0.00000000 C 17 16 15 2.409229215629 168.48507525 359.97691006 C 16 15 14 2.411210189039 168.65385700 0.00000000 C 15 14 13 2.409335105684 168.53641993 0.00000000 C 14 13 12 2.411101072956 168.39452007 359.94209151 C 13 12 11 2.408986881658 168.31464255 0.00000000 C 12 11 10 2.411269013740 168.15482454 0.03881384 C 11 10 9 2.408593290839 165.32427303 0.04800950 C 10 9 8 2.409158178692 168.42456710 0.02843439 C 9 8 7 2.411229470762 168.36344944 0.00000000 C 8 7 6 2.409255461215 168.45863639 0.00000000 C 7 6 5 2.411341241939 168.48661195 359.97516165 C 6 5 4 2.409091871705 168.39638064 359.97632780 C 5 4 3 2.411511384697 168.40939040 0.00000000 C 4 3 2 2.409086385790 168.48658703 359.95834981 C 3 2 1 2.411235825113 168.37571130 0.00000000 C 2 1 21 2.409291083278 168.36327620 179.99963476 C 3 2 1 2.409266755706 5.83726367 179.99228237 C 21 1 22 2.409359242011 174.18239782 0.04510952 C 1 2 3 2.409204573840 168.42702710 0.00000000 C 20 19 18 2.408901219547 5.85533557 180.01011445 C 24 18 25 2.408801140473 174.09980883 0.00000000 C 18 17 16 2.409068823903 5.80238539 179.99531776 C 26 16 27 2.409732924952 174.30822999 0.00000000 C 16 15 14 2.409381738903 5.64578410 179.98558053 C 28 14 29 2.409863621633 174.24836978 0.00000000 C 14 13 12 2.409221188843 5.81513962 179.94914266 C 30 12 31 2.408774504840 174.18607118 0.00000000 C 12 11 10 2.409097484302 5.85477704 180.03913089 C 11 10 9 2.411312413589 8.80839619 180.03523639 C 33 9 34 2.409369965321 174.22835544 0.00000000 C 9 8 7 2.409264033813 5.80586910 179.99998592 C 35 7 36 2.409302455176 174.22132889 0.00000000 C 7 6 5 2.409085712810 5.78083401 179.97900153 C 37 5 38 2.409108956632 174.20694564 0.00000000 C 5 4 3 2.409097674731 5.77793984 179.98773177 C 39 3 41 2.409347064902 174.23328829 359.94895281 C 53 11 31 2.408913673408 174.09098013 0.00000000 C 22 20 44 2.409091707538 174.13146799 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69502 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.582490393811 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.512e-10 Time for diagonalization ... 0.184 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.228 sec Total time needed ... 0.435 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 ... 1.0000e-11 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 ... 375883 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 9.8 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.3996921752745948 0.00e+00 1.10e-04 2.95e-04 3.41e-03 0.700 1.9 Warning: op=0 Small HOMO/LUMO gap ( 0.026) - 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 -2360.3998164080198876 -1.24e-04 3.23e-04 7.58e-04 2.41e-03 3.5 *** Restarting incremental Fock matrix formation *** 3 -2360.4001125213185333 -2.96e-04 5.43e-05 1.80e-04 4.06e-05 1.6 4 -2360.4001121907208471 3.31e-07 2.21e-05 6.20e-05 1.09e-04 1.6 5 -2360.4001128073646214 -6.17e-07 1.69e-05 6.33e-05 1.51e-05 1.6 6 -2360.4001128606428210 -5.33e-08 8.16e-06 2.67e-05 9.23e-06 1.8 7 -2360.4001128588975007 1.75e-09 1.38e-05 3.73e-05 6.77e-06 1.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40011284183447 Eh -64229.75245 eV Components: Nuclear Repulsion : 3936.58249039381144 Eh 107119.85543 eV Electronic Energy : -6296.98260323564591 Eh -171349.60788 eV One Electron Energy: -10994.10878875043454 Eh -299164.90939 eV Two Electron Energy: 4697.12618551478863 Eh 127815.30151 eV Virial components: Potential Energy : -4711.05232338870155 Eh -128194.25099 eV Kinetic Energy : 2350.65221054686708 Eh 63964.49854 eV Virial Ratio : 2.00414689261611 DFT components: N(Alpha) : 185.999999448128 electrons N(Beta) : 185.999999448128 electrons N(Total) : 371.999998896257 electrons E(X) : -321.815346854709 Eh E(C) : -12.136681937703 Eh E(XC) : -333.952028792412 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.7453e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7267e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3815e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4057e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.7710e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3112e-04 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 23 sec Finished LeanSCF after 24.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 67.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023692107 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225760 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420579188989 ------------------------- -------------------- ************************************************************ * 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 : 0.000019075 0.000003977 -0.000000026 2 C : 0.000017036 0.000009519 -0.000000038 3 C : 0.000013353 0.000014147 -0.000000028 4 C : 0.000008485 0.000017383 -0.000000008 5 C : 0.000002937 0.000019216 0.000000003 6 C : -0.000002944 0.000019213 0.000000017 7 C : -0.000008487 0.000017370 0.000000028 8 C : -0.000013328 0.000014122 0.000000030 9 C : -0.000017003 0.000009516 0.000000023 10 C : -0.000019084 0.000004000 0.000000005 11 C : -0.000019317 -0.000003951 -0.000000028 12 C : -0.000017289 -0.000009679 -0.000000042 13 C : -0.000013397 -0.000014301 -0.000000031 14 C : -0.000008402 -0.000017460 -0.000000006 15 C : -0.000002824 -0.000018879 0.000000007 16 C : 0.000002812 -0.000018876 0.000000018 17 C : 0.000008398 -0.000017477 0.000000029 18 C : 0.000013489 -0.000014384 0.000000030 19 C : 0.000017259 -0.000009625 0.000000020 20 C : 0.000019231 -0.000003930 0.000000002 21 C : 0.000018578 0.000005883 -0.000000033 22 C : 0.000019521 -0.000001952 -0.000000005 23 C : 0.000018109 -0.000007781 0.000000015 24 C : 0.000014941 -0.000012967 0.000000028 25 C : 0.000010172 -0.000016638 0.000000031 26 C : 0.000004690 -0.000018580 0.000000021 27 C : -0.000000941 -0.000018943 0.000000010 28 C : -0.000006568 -0.000018112 -0.000000002 29 C : -0.000011836 -0.000015552 -0.000000021 30 C : -0.000016143 -0.000011362 -0.000000041 31 C : -0.000018834 -0.000005918 -0.000000036 32 C : -0.000019476 0.000002057 -0.000000002 33 C : -0.000017855 0.000007738 0.000000019 34 C : -0.000014733 0.000012740 0.000000029 35 C : -0.000010188 0.000016448 0.000000029 36 C : -0.000004858 0.000018779 0.000000021 37 C : 0.000000981 0.000019421 0.000000007 38 C : 0.000006707 0.000018175 -0.000000005 39 C : 0.000011821 0.000015384 -0.000000019 40 C : 0.000015976 0.000011198 -0.000000036 41 C : 0.000014763 0.000012760 -0.000000033 42 C : 0.000017887 0.000007732 -0.000000037 43 C : 0.000019445 0.000002032 -0.000000019 44 C : 0.000018760 -0.000005877 0.000000009 45 C : 0.000016218 -0.000011377 0.000000025 46 C : 0.000011861 -0.000015586 0.000000031 47 C : 0.000006567 -0.000018122 0.000000026 48 C : 0.000000931 -0.000019003 0.000000014 49 C : -0.000004691 -0.000018554 0.000000003 50 C : -0.000010158 -0.000016601 -0.000000012 51 C : -0.000014887 -0.000012950 -0.000000038 52 C : -0.000018139 -0.000007823 -0.000000040 53 C : -0.000019605 -0.000001953 -0.000000019 54 C : -0.000018569 0.000005902 0.000000013 55 C : -0.000015942 0.000011184 0.000000027 56 C : -0.000011802 0.000015356 0.000000030 57 C : -0.000006713 0.000018169 0.000000026 58 C : -0.000000989 0.000019420 0.000000013 59 C : 0.000004852 0.000018784 -0.000000001 60 C : 0.000010197 0.000016474 -0.000000013 61 C : -0.000019628 0.000000065 -0.000000010 62 C : 0.000019576 0.000000048 -0.000000011 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 ... 0.0001534124 RMS gradient ... 0.0000112487 MAX gradient ... 0.0000196277 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000062554 0.000006562 0.000001095 2 C : 0.000044932 -0.000052098 -0.000000334 3 C : -0.000076056 0.000045245 -0.000002388 4 C : -0.000028329 -0.000031395 0.000000021 5 C : 0.000045538 0.000006977 -0.000000726 6 C : -0.000046618 0.000006591 0.000000414 7 C : 0.000012143 -0.000031682 0.000000308 8 C : 0.000095756 0.000068028 0.000000059 9 C : -0.000047391 -0.000044637 -0.000000968 10 C : 0.000059105 -0.000006761 -0.000001934 11 C : 0.000094301 -0.000284559 0.000000411 12 C : -0.000069074 -0.000071490 0.000000069 13 C : 0.000177516 -0.000039513 -0.000003087 14 C : 0.000087421 -0.000063123 0.000000235 15 C : -0.000083875 -0.000096827 -0.000000582 16 C : 0.000065748 -0.000007084 0.000000300 17 C : -0.000065990 -0.000050690 0.000000162 18 C : -0.000058216 -0.000110978 -0.000000205 19 C : -0.000010338 0.000023948 -0.000001565 20 C : -0.000044694 -0.000085097 -0.000001246 21 C : 0.000054603 -0.000086929 -0.000001717 22 C : 0.000030219 0.000035902 0.000000014 23 C : 0.000002464 0.000007890 -0.000000107 24 C : 0.000175355 0.000223840 0.000000555 25 C : -0.000093779 -0.000093303 0.000000243 26 C : -0.000389292 -0.000091025 -0.000001817 27 C : 0.000151418 0.000136547 -0.000000360 28 C : -0.000591857 0.000210945 -0.000001314 29 C : -0.000193512 0.000127815 0.000002952 30 C : 0.000214445 -0.000094430 0.000000037 31 C : 0.000020057 0.000046418 -0.000001668 32 C : -0.000047583 -0.000158614 0.000000219 33 C : 0.000076723 0.000109170 0.000000265 34 C : -0.000211352 -0.000198939 0.000000541 35 C : 0.000145764 0.000124746 -0.000000015 36 C : 0.000276843 0.000083923 -0.000001807 37 C : -0.000061960 0.000009516 -0.000000777 38 C : 0.000302510 -0.000105086 -0.000000988 39 C : 0.000204023 -0.000170888 0.000002183 40 C : -0.000256400 0.000275075 0.000000392 41 C : 0.000248795 -0.000241644 -0.000000460 42 C : -0.000052173 0.000103318 -0.000000501 43 C : 0.000049598 -0.000044609 -0.000001410 44 C : 0.000017064 0.000075143 0.000001775 45 C : -0.000133837 -0.000212906 0.000001363 46 C : 0.000131517 0.000176050 0.000000016 47 C : 0.000465567 0.000174206 0.000001639 48 C : -0.000172939 -0.000054306 0.000000479 49 C : 0.000523204 -0.000099875 0.000001717 50 C : 0.000075913 -0.000058923 0.000000566 51 C : -0.000263040 0.000169789 -0.000001017 52 C : -0.000043059 0.000280117 -0.000000058 53 C : -0.000045982 0.000125718 -0.000001321 54 C : -0.000074222 -0.000125425 0.000002096 55 C : 0.000214004 0.000216475 0.000000632 56 C : -0.000199629 -0.000177187 -0.000000285 57 C : -0.000320220 -0.000107690 0.000001696 58 C : 0.000060625 0.000007722 0.000000934 59 C : -0.000256619 0.000079997 0.000001438 60 C : -0.000158376 0.000143809 0.000000530 61 C : 0.000081599 0.000002415 0.000001792 62 C : -0.000045804 -0.000006184 0.000001508 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000001510 -0.0000001293 0.0000032039 Norm of the Cartesian gradient ... 0.0017564592 RMS gradient ... 0.0001287898 MAX gradient ... 0.0005918571 ------- TIMINGS ------- Total SCF gradient time .... 1.386 sec Densities .... 0.042 sec ( 3.0%) One electron gradient .... 0.088 sec ( 6.3%) RI-J Coulomb gradient .... 0.405 sec ( 29.2%) XC gradient .... 0.725 sec ( 52.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420579189 Eh Current gradient norm .... 0.001756459 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 .... 0.997663690 Lowest eigenvalues of augmented Hessian: -0.000002663 0.000260377 0.003689899 0.008632341 0.009999077 Length of the computed step .... 0.068476613 The final length of the internal step .... 0.068476613 Converting the step to Cartesian space: Initial RMS(Int)= 0.0047141244 Transforming coordinates: Iter 0: RMS(Cart)= 0.0077473208 RMS(Int)= 0.0047141719 Iter 5: RMS(Cart)= 0.0000002186 RMS(Int)= 0.0000000431 done Storing new coordinates .... done The predicted energy change is .... -0.000001338 Previously predicted energy change .... -0.000001854 Actually observed energy change .... -0.000002593 Ratio of predicted to observed change .... 1.398475160 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000025931 0.0000050000 YES RMS gradient 0.0000827141 0.0001000000 YES MAX gradient 0.0005214619 0.0003000000 NO RMS step 0.0047141244 0.0020000000 NO MAX step 0.0302638169 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0160 Max(Angles) 0.08 Max(Dihed) 0.04 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 3,C 0) 11.0902 -0.000009 -0.0010 11.0892 2. B(C 6,C 0) 19.9290 0.000001 0.0035 19.9325 3. B(C 6,C 3) 11.0917 0.000016 0.0025 11.0942 4. B(C 9,C 3) 19.9337 0.000004 0.0038 19.9375 5. B(C 9,C 6) 11.0915 0.000003 -0.0011 11.0904 6. B(C 9,C 0) 24.7260 -0.000020 0.0095 24.7354 7. B(C 20,C 0) 1.2760 -0.000006 0.0001 1.2760 8. B(C 21,C 19) 1.2761 -0.000000 0.0001 1.2761 9. B(C 22,C 18) 1.2748 -0.000007 -0.0001 1.2748 10. B(C 23,C 3) 19.8923 -0.000003 -0.0073 19.8850 11. B(C 23,C 6) 24.6627 0.000008 -0.0085 24.6543 12. B(C 23,C 17) 1.2761 0.000005 0.0000 1.2761 13. B(C 23,C 9) 24.4315 -0.000013 -0.0032 24.4283 14. B(C 23,C 0) 11.0821 -0.000008 0.0013 11.0834 15. B(C 24,C 16) 1.2749 -0.000031 -0.0001 1.2748 16. B(C 25,C 15) 1.2760 -0.000013 0.0001 1.2760 17. B(C 26,C 23) 11.0963 0.000018 -0.0006 11.0956 18. B(C 26,C 0) 19.8808 -0.000005 0.0137 19.8945 19. B(C 26,C 3) 24.5815 -0.000005 0.0101 24.5916 20. B(C 26,C 6) 24.2895 -0.000012 0.0098 24.2994 21. B(C 26,C 14) 1.2750 0.000056 -0.0001 1.2749 22. B(C 26,C 9) 19.0720 -0.000040 0.0138 19.0858 23. B(C 27,C 13) 1.2759 -0.000109 0.0001 1.2760 24. B(C 28,C 12) 1.2748 -0.000139 -0.0001 1.2747 25. B(C 29,C 23) 19.9822 0.000021 -0.0160 19.9662 26. B(C 29,C 3) 24.3831 -0.000011 -0.0100 24.3731 27. B(C 29,C 11) 1.2760 0.000000 0.0001 1.2761 28. B(C 29,C 26) 11.0921 0.000006 0.0004 11.0925 29. B(C 29,C 0) 24.7242 -0.000009 -0.0048 24.7194 30. B(C 29,C 9) 9.9232 -0.000052 -0.0003 9.9229 31. B(C 29,C 6) 19.0886 -0.000028 -0.0094 19.0792 32. B(C 30,C 10) 1.2746 -0.000278 0.0000 1.2746 33. B(C 31,C 9) 1.2749 0.000044 -0.0001 1.2748 34. B(C 32,C 8) 1.2760 -0.000026 0.0001 1.2761 35. B(C 33,C 7) 1.2749 0.000026 -0.0001 1.2748 36. B(C 34,C 6) 1.2760 -0.000013 0.0001 1.2761 37. B(C 35,C 5) 1.2748 0.000001 -0.0000 1.2748 38. B(C 36,C 4) 1.2761 0.000046 0.0000 1.2761 39. B(C 37,C 3) 1.2748 -0.000046 -0.0000 1.2748 40. B(C 38,C 2) 1.2760 -0.000065 0.0001 1.2760 41. B(C 39,C 1) 1.2749 0.000048 -0.0001 1.2748 42. B(C 40,C 39) 1.2758 -0.000326 0.0002 1.2760 43. B(C 40,C 2) 1.2749 0.000020 -0.0001 1.2749 44. B(C 41,C 20) 1.2750 0.000094 -0.0001 1.2748 45. B(C 41,C 1) 1.2760 -0.000021 0.0001 1.2761 46. B(C 42,C 0) 1.2749 0.000014 -0.0001 1.2748 47. B(C 43,C 22) 1.2761 -0.000015 0.0000 1.2761 48. B(C 43,C 19) 1.2747 -0.000092 -0.0001 1.2747 49. B(C 44,C 23) 1.2747 -0.000245 0.0000 1.2747 50. B(C 44,C 18) 1.2761 0.000007 0.0001 1.2761 51. B(C 45,C 24) 1.2761 0.000100 0.0000 1.2761 52. B(C 45,C 17) 1.2748 -0.000112 -0.0001 1.2747 53. B(C 46,C 25) 1.2752 0.000388 -0.0002 1.2750 54. B(C 46,C 16) 1.2759 -0.000111 0.0001 1.2761 55. B(C 47,C 26) 1.2759 -0.000124 0.0001 1.2760 56. B(C 47,C 15) 1.2750 0.000050 -0.0001 1.2749 57. B(C 48,C 27) 1.2752 0.000521 -0.0002 1.2750 58. B(C 48,C 14) 1.2759 -0.000013 0.0001 1.2761 59. B(C 49,C 28) 1.2760 0.000092 0.0000 1.2761 60. B(C 49,C 13) 1.2749 -0.000004 -0.0001 1.2748 61. B(C 50,C 29) 1.2747 -0.000286 0.0000 1.2747 62. B(C 50,C 12) 1.2761 0.000016 0.0000 1.2761 63. B(C 51,C 30) 1.2758 -0.000240 0.0001 1.2759 64. B(C 51,C 11) 1.2748 0.000031 -0.0000 1.2748 65. B(C 52,C 10) 1.2760 0.000019 0.0001 1.2761 66. B(C 53,C 32) 1.2750 0.000103 -0.0002 1.2748 67. B(C 53,C 9) 1.2759 -0.000041 0.0001 1.2760 68. B(C 54,C 33) 1.2758 -0.000264 0.0002 1.2760 69. B(C 54,C 8) 1.2749 0.000037 -0.0001 1.2748 70. B(C 55,C 34) 1.2749 0.000177 -0.0001 1.2748 71. B(C 55,C 7) 1.2759 -0.000089 0.0001 1.2760 72. B(C 56,C 35) 1.2763 0.000291 0.0000 1.2763 73. B(C 56,C 6) 1.2748 -0.000046 -0.0000 1.2748 74. B(C 57,C 36) 1.2748 -0.000016 -0.0001 1.2748 75. B(C 57,C 5) 1.2761 0.000045 0.0000 1.2761 76. B(C 58,C 37) 1.2762 0.000274 0.0000 1.2763 77. B(C 58,C 4) 1.2748 0.000003 -0.0001 1.2748 78. B(C 59,C 38) 1.2750 0.000201 -0.0001 1.2749 79. B(C 59,C 3) 1.2760 -0.000009 0.0001 1.2761 80. B(C 60,C 52) 1.2747 -0.000111 -0.0000 1.2747 81. B(C 60,C 31) 1.2759 -0.000115 0.0002 1.2761 82. B(C 61,C 42) 1.2760 -0.000035 0.0001 1.2761 83. B(C 61,C 21) 1.2748 -0.000040 -0.0001 1.2748 84. A(C 20,C 0,C 42) 174.24 -0.000022 -0.03 174.21 85. L(C 39,C 1,C 41,C 20, 1) 174.17 -0.000006 -0.01 174.16 86. L(C 39,C 1,C 41,C 20, 2) 180.00 0.000002 -0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000001 -0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.21 0.000027 -0.00 174.21 89. A(C 37,C 3,C 59) 174.27 0.000050 -0.00 174.27 90. A(C 36,C 4,C 58) 174.19 -0.000049 0.03 174.21 91. A(C 35,C 5,C 57) 174.19 -0.000052 0.03 174.22 92. A(C 34,C 6,C 56) 174.27 0.000035 -0.00 174.26 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000001 0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.22 0.000036 -0.01 174.22 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000001 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.17 -0.000013 -0.01 174.16 97. A(C 31,C 9,C 53) 174.23 -0.000090 -0.01 174.22 98. A(C 30,C 10,C 52) 174.13 0.000099 0.00 174.14 99. L(C 29,C 11,C 51,C 30, 1) 174.01 -0.000083 0.03 174.04 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000002 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.23 0.000039 0.07 174.30 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000001 -0.00 180.00 103. A(C 27,C 13,C 49) 174.21 -0.000030 -0.00 174.21 104. A(C 26,C 14,C 48) 174.23 -0.000067 -0.05 174.17 105. A(C 25,C 15,C 47) 174.30 -0.000020 -0.03 174.27 106. A(C 24,C 16,C 46) 174.21 -0.000040 0.01 174.22 107. L(C 23,C 17,C 45,C 44, 1) 174.09 -0.000053 0.03 174.12 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000001 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 174.12 0.000034 0.04 174.17 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000001 0.00 180.00 111. A(C 21,C 19,C 43) 174.16 0.000054 0.01 174.18 112. L(C 0,C 20,C 41,C 1, 1) 174.18 -0.000043 -0.02 174.16 113. L(C 0,C 20,C 41,C 1, 2) 180.00 -0.000002 0.00 180.00 114. A(C 19,C 21,C 61) 174.13 0.000006 -0.03 174.10 115. A(C 18,C 22,C 43) 174.13 0.000041 0.00 174.13 116. A(C 17,C 23,C 44) 174.10 -0.000019 0.05 174.15 117. A(C 16,C 24,C 45) 174.17 -0.000040 0.01 174.18 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000002 -0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 174.31 0.000031 -0.01 174.30 120. L(C 14,C 26,C 47,C 48, 2) 180.00 0.000002 -0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.46 0.000071 -0.05 174.41 122. L(C 13,C 27,C 48,C 49, 2) 180.00 0.000003 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.25 0.000032 -0.04 174.21 124. A(C 12,C 28,C 49) 174.16 -0.000018 -0.01 174.15 125. A(C 11,C 29,C 50) 174.19 -0.000020 0.08 174.27 126. L(C 10,C 30,C 51,C 11, 2) 180.00 -0.000002 0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.12 0.000097 0.00 174.12 128. A(C 9,C 31,C 60) 174.13 -0.000044 -0.05 174.08 129. A(C 8,C 32,C 53) 174.23 -0.000013 -0.01 174.22 130. A(C 7,C 33,C 54) 174.15 -0.000016 -0.00 174.15 131. A(C 6,C 34,C 55) 174.22 0.000020 -0.00 174.22 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000003 -0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.23 -0.000017 0.03 174.25 134. L(C 4,C 36,C 57,C 58, 2) 180.00 0.000002 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.21 -0.000061 0.02 174.23 136. L(C 3,C 37,C 58,C 59, 2) 180.00 0.000003 0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.22 0.000026 -0.01 174.20 138. A(C 2,C 38,C 59) 174.23 0.000040 -0.02 174.22 139. A(C 1,C 39,C 40) 174.20 0.000029 -0.01 174.19 140. A(C 2,C 40,C 39) 174.14 -0.000027 0.00 174.14 141. A(C 1,C 41,C 20) 174.21 -0.000012 -0.02 174.18 142. A(C 0,C 42,C 61) 174.14 -0.000052 -0.05 174.09 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000000 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.15 0.000048 0.03 174.19 145. A(C 18,C 44,C 23) 174.06 -0.000022 0.02 174.09 146. A(C 17,C 45,C 24) 174.21 0.000026 0.02 174.24 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000001 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.25 0.000019 -0.02 174.23 149. L(C 15,C 47,C 26,C 25, 1) 174.30 -0.000034 -0.06 174.24 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000001 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000003 -0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.34 0.000051 -0.01 174.33 153. A(C 13,C 49,C 28) 174.20 -0.000031 0.03 174.22 154. A(C 12,C 50,C 29) 174.03 -0.000113 0.04 174.08 155. A(C 11,C 51,C 30) 174.16 0.000081 0.02 174.17 156. A(C 10,C 52,C 60) 174.09 0.000047 -0.05 174.04 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000001 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.18 -0.000087 -0.01 174.17 159. A(C 8,C 54,C 33) 174.21 0.000033 -0.01 174.21 160. A(C 7,C 55,C 34) 174.25 0.000056 -0.02 174.23 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000001 -0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 174.22 0.000012 -0.01 174.20 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000001 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.21 -0.000060 0.02 174.23 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000003 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.22 -0.000011 0.02 174.25 167. A(C 3,C 59,C 38) 174.21 0.000010 -0.01 174.20 168. L(C 31,C 60,C 52,C 9, 2) 180.00 -0.000000 -0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.18 0.000086 0.01 174.19 170. L(C 21,C 61,C 42,C 19, 2) 180.00 -0.000000 0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.18 0.000028 0.02 174.20 172. D(C 35,C 5,C 4,C 58) -0.02 -0.000012 0.01 -0.00 173. D(C 25,C 15,C 14,C 48) -0.01 -0.000012 0.02 0.01 174. D(C 61,C 21,C 19,C 43) 0.01 0.000008 -0.01 -0.00 175. D(C 18,C 22,C 19,C 21) 0.02 0.000012 -0.03 -0.00 176. D(C 45,C 24,C 16,C 46) -0.00 -0.000002 -0.00 -0.01 177. D(C 15,C 25,C 16,C 24) -0.02 -0.000003 0.00 -0.02 178. D(C 13,C 27,C 14,C 26) -0.01 -0.000007 0.02 0.00 179. D(C 60,C 31,C 9,C 53) 0.01 0.000009 -0.01 -0.00 180. D(C 8,C 32,C 9,C 31) 0.03 0.000013 -0.03 0.00 181. D(C 55,C 34,C 6,C 56) -0.00 -0.000002 -0.00 -0.00 182. D(C 5,C 35,C 6,C 34) -0.02 -0.000003 0.00 -0.02 183. D(C 3,C 37,C 4,C 36) -0.01 -0.000007 0.01 0.00 184. D(C 2,C 40,C 39,C 1) -0.00 -0.000004 0.00 -0.00 185. D(C 39,C 40,C 38,C 59) -0.03 -0.000011 0.04 0.00 186. D(C 1,C 41,C 0,C 42) 0.02 0.000007 0.00 0.03 187. D(C 20,C 41,C 39,C 40) -0.01 -0.000003 0.02 0.02 188. D(C 0,C 42,C 21,C 19) 0.02 0.000011 -0.01 0.01 189. D(C 61,C 42,C 0,C 20) 0.00 0.000006 -0.00 0.00 190. D(C 18,C 44,C 23,C 17) 0.00 0.000005 -0.00 0.00 191. D(C 23,C 44,C 22,C 43) 0.02 0.000009 -0.03 -0.01 192. D(C 17,C 45,C 24,C 16) 0.00 -0.000000 -0.00 0.00 193. D(C 24,C 45,C 23,C 44) 0.00 0.000002 -0.02 -0.02 194. D(C 16,C 46,C 15,C 47) -0.02 -0.000004 -0.00 -0.02 195. D(C 14,C 48,C 13,C 49) -0.01 -0.000007 0.02 0.00 196. D(C 13,C 49,C 28,C 12) -0.00 -0.000009 0.00 -0.00 197. D(C 28,C 49,C 13,C 27) -0.01 -0.000009 0.01 -0.00 198. D(C 12,C 50,C 29,C 11) -0.00 -0.000004 0.00 -0.00 199. D(C 29,C 50,C 28,C 49) -0.05 -0.000012 0.03 -0.01 200. D(C 30,C 51,C 29,C 50) 0.00 -0.000003 0.02 0.03 201. D(C 11,C 51,C 10,C 52) 0.02 0.000007 -0.00 0.02 202. D(C 60,C 52,C 10,C 30) 0.01 0.000007 -0.01 0.00 203. D(C 10,C 52,C 31,C 9) 0.03 0.000012 -0.02 0.01 204. D(C 8,C 54,C 33,C 7) 0.00 0.000004 0.00 0.00 205. D(C 33,C 54,C 32,C 53) 0.01 0.000009 -0.03 -0.02 206. D(C 7,C 55,C 34,C 6) 0.00 -0.000000 -0.00 0.00 207. D(C 34,C 55,C 33,C 54) -0.00 0.000002 -0.01 -0.01 208. D(C 6,C 56,C 5,C 57) -0.02 -0.000004 0.00 -0.02 209. D(C 4,C 58,C 3,C 59) -0.01 -0.000007 0.01 0.00 210. D(C 3,C 59,C 38,C 2) -0.00 -0.000008 0.00 -0.00 211. D(C 38,C 59,C 3,C 37) -0.01 -0.000008 0.01 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.195 %) Internal coordinates : 0.000 s ( 0.481 %) B/P matrices and projection : 0.008 s (50.036 %) Hessian update/contruction : 0.001 s ( 5.232 %) Making the step : 0.004 s (25.531 %) Converting the step to Cartesian: 0.001 s ( 4.823 %) Storing new data : 0.000 s ( 0.260 %) Checking convergence : 0.000 s ( 0.708 %) Final printing : 0.002 s (12.727 %) Total time : 0.015 s Time for energy+gradient : 77.114 s Time for complete geometry iter : 87.845 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 24 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.366674 2.531876 0.001415 C 11.032204 6.104584 -0.000467 C 8.686746 9.110209 -0.001991 C 5.547957 11.276917 -0.002696 C 1.907666 12.411193 -0.002561 C -1.906471 12.410150 -0.001570 C -5.546298 11.274310 0.000011 C -8.684813 9.107189 0.001569 C -11.031220 6.102285 0.002673 C -12.368759 2.530688 0.002811 C -12.377435 -2.537381 0.001289 C -11.043531 -6.108438 -0.000503 C -8.691113 -9.110186 -0.001895 C -5.550248 -11.271292 -0.002417 C -1.906195 -12.398513 -0.002368 C 1.907038 -12.398702 -0.001658 C 5.551741 -11.273781 -0.000188 C 8.694656 -9.115405 0.001454 C 11.041719 -6.109665 0.002646 C 12.371143 -2.536625 0.002898 C 12.043914 3.766430 0.000777 C 12.565329 -1.275345 0.002726 C 11.605717 -4.966436 0.002850 C 9.578841 -8.195213 0.001925 C 6.670198 -10.662008 0.000365 C 3.157791 -12.145864 -0.001235 C -0.637534 -12.524049 -0.002210 C -4.375109 -11.768626 -0.002464 C -7.719683 -9.935567 -0.002136 C -10.361867 -7.187192 -0.001079 C -12.055675 -3.770694 0.000686 C -12.566744 1.271358 0.002607 C -11.597229 4.958596 0.002847 C -9.567441 8.187315 0.002006 C -6.664072 10.658630 0.000548 C -3.155366 12.154525 -0.001085 C 0.637954 12.539153 -0.002320 C 4.375279 11.776835 -0.002744 C 7.715068 9.937338 -0.002322 C 10.353925 7.183997 -0.001063 C 9.569234 8.190174 -0.001571 C 11.597685 4.960624 0.000148 C 12.563047 1.272276 0.001965 C 12.050341 -3.770282 0.002934 C 10.363716 -7.190805 0.002323 C 7.721891 -9.939251 0.000914 C 4.376235 -11.770280 -0.000722 C 0.638464 -12.525344 -0.001983 C -3.156728 -12.144524 -0.002452 C -6.668128 -10.658477 -0.002309 C -9.576674 -8.191357 -0.001543 C -11.608859 -4.965851 0.000087 C -12.571723 -1.276147 0.001825 C -12.044642 3.764865 0.002892 C -10.352423 7.181362 0.002374 C -7.713059 9.934188 0.001068 C -4.373811 11.774677 -0.000533 C -0.636828 12.538793 -0.001983 C 3.156681 12.156168 -0.002702 C 6.665984 10.661684 -0.002556 C -12.633916 -0.002940 0.002276 C 12.628756 -0.002149 0.002413 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.369626 4.784551 0.002675 1 C 6.0000 0 12.011 20.847844 11.535992 -0.000883 2 C 6.0000 0 12.011 16.415571 17.215801 -0.003763 3 C 6.0000 0 12.011 10.484120 21.310286 -0.005094 4 C 6.0000 0 12.011 3.604967 23.453755 -0.004839 5 C 6.0000 0 12.011 -3.602709 23.451785 -0.002967 6 C 6.0000 0 12.011 -10.480984 21.305358 0.000021 7 C 6.0000 0 12.011 -16.411918 17.210094 0.002965 8 C 6.0000 0 12.011 -20.845984 11.531648 0.005052 9 C 6.0000 0 12.011 -23.373568 4.782308 0.005313 10 C 6.0000 0 12.011 -23.389962 -4.794955 0.002436 11 C 6.0000 0 12.011 -20.869249 -11.543276 -0.000950 12 C 6.0000 0 12.011 -16.423822 -17.215757 -0.003582 13 C 6.0000 0 12.011 -10.488449 -21.299655 -0.004567 14 C 6.0000 0 12.011 -3.602187 -23.429793 -0.004475 15 C 6.0000 0 12.011 3.603780 -23.430150 -0.003132 16 C 6.0000 0 12.011 10.491270 -21.304358 -0.000356 17 C 6.0000 0 12.011 16.430518 -17.225619 0.002747 18 C 6.0000 0 12.011 20.865825 -11.545593 0.005000 19 C 6.0000 0 12.011 23.378073 -4.793527 0.005477 20 C 6.0000 0 12.011 22.759699 7.117521 0.001469 21 C 6.0000 0 12.011 23.745031 -2.410054 0.005151 22 C 6.0000 0 12.011 21.931626 -9.385204 0.005387 23 C 6.0000 0 12.011 18.101387 -15.486709 0.003639 24 C 6.0000 0 12.011 12.604848 -20.148276 0.000690 25 C 6.0000 0 12.011 5.967359 -22.952356 -0.002335 26 C 6.0000 0 12.011 -1.204764 -23.667023 -0.004176 27 C 6.0000 0 12.011 -8.267757 -22.239480 -0.004656 28 C 6.0000 0 12.011 -14.588086 -18.775501 -0.004037 29 C 6.0000 0 12.011 -19.581092 -13.581825 -0.002038 30 C 6.0000 0 12.011 -22.781924 -7.125579 0.001297 31 C 6.0000 0 12.011 -23.747704 2.402519 0.004926 32 C 6.0000 0 12.011 -21.915588 9.370388 0.005379 33 C 6.0000 0 12.011 -18.079844 15.471783 0.003791 34 C 6.0000 0 12.011 -12.593271 20.141891 0.001036 35 C 6.0000 0 12.011 -5.962778 22.968724 -0.002051 36 C 6.0000 0 12.011 1.205558 23.695564 -0.004384 37 C 6.0000 0 12.011 8.268080 22.254992 -0.005186 38 C 6.0000 0 12.011 14.579366 18.778848 -0.004387 39 C 6.0000 0 12.011 19.566083 13.575787 -0.002009 40 C 6.0000 0 12.011 18.083231 15.477187 -0.002969 41 C 6.0000 0 12.011 21.916448 9.374220 0.000281 42 C 6.0000 0 12.011 23.740718 2.404252 0.003713 43 C 6.0000 0 12.011 22.771845 -7.124801 0.005545 44 C 6.0000 0 12.011 19.584585 -13.588653 0.004390 45 C 6.0000 0 12.011 14.592260 -18.782462 0.001727 46 C 6.0000 0 12.011 8.269886 -22.242605 -0.001364 47 C 6.0000 0 12.011 1.206521 -23.669470 -0.003747 48 C 6.0000 0 12.011 -5.965351 -22.949825 -0.004633 49 C 6.0000 0 12.011 -12.600936 -20.141602 -0.004363 50 C 6.0000 0 12.011 -18.097291 -15.479421 -0.002916 51 C 6.0000 0 12.011 -21.937565 -9.384098 0.000164 52 C 6.0000 0 12.011 -23.757114 -2.411569 0.003449 53 C 6.0000 0 12.011 -22.761075 7.114564 0.005466 54 C 6.0000 0 12.011 -19.563245 13.570808 0.004486 55 C 6.0000 0 12.011 -14.575569 18.772895 0.002018 56 C 6.0000 0 12.011 -8.265305 22.250916 -0.001007 57 C 6.0000 0 12.011 -1.203430 23.694886 -0.003747 58 C 6.0000 0 12.011 5.965262 22.971828 -0.005106 59 C 6.0000 0 12.011 12.596885 20.147663 -0.004830 60 C 6.0000 0 12.011 -23.874641 -0.005556 0.004300 61 C 6.0000 0 12.011 23.864890 -0.004061 0.004559 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.813798688527 0.00000000 0.00000000 C 2 1 0 3.812473924802 162.51463674 0.00000000 C 3 2 1 3.814002735169 162.58425993 0.00000000 C 4 3 2 3.812912385652 162.68911350 0.00000000 C 5 4 3 3.814137753129 162.67786811 0.00000000 C 6 5 4 3.812935117322 162.68466044 0.00000000 C 7 6 5 3.814012572698 162.70621983 359.97620903 C 8 7 6 3.812488960523 162.60959974 0.00000000 C 9 8 7 3.813832348513 162.54576894 0.00000000 C 10 9 8 5.068076993455 159.56747736 0.00000000 C 11 10 9 3.812053910960 159.41965347 0.00000000 C 12 11 10 3.813707521303 162.39707164 0.03849253 C 13 12 11 3.812532767781 162.61552527 0.00000000 C 14 13 12 3.814413414256 162.65815109 0.00000000 C 15 14 13 3.813233390193 162.81434672 0.00000000 C 16 15 14 3.814355606851 162.84455699 0.00000000 C 17 16 15 3.812676292847 162.67352665 359.97679812 C 18 17 16 3.813552313224 162.46394351 359.97636330 C 19 18 17 3.812345994980 162.42390049 0.00000000 C 1 2 3 1.276048259033 5.83018722 180.00858631 C 20 19 18 1.276140585032 168.34370714 0.00000000 C 19 18 17 1.274780566973 168.27397576 0.00000000 C 18 17 16 1.276141409815 168.33590232 0.00000000 C 17 16 15 1.274837957582 168.47486910 0.00000000 C 16 15 14 1.276051954712 168.56890849 0.00000000 C 15 14 13 1.274857313554 168.46264495 0.00000000 C 14 13 12 1.276046274932 168.40835319 0.00000000 C 13 12 11 1.274727479825 168.43827600 0.02510871 C 12 11 10 1.276078014555 168.19349836 0.02526099 C 11 10 9 1.274594545054 165.27989091 0.00000000 C 10 9 8 1.274798357634 168.40396954 0.00000000 C 9 8 7 1.276084868695 168.34590114 0.00000000 C 8 7 6 1.274833751997 168.44101352 0.00000000 C 7 6 5 1.276119423387 168.48461933 0.00000000 C 6 5 4 1.274787219379 168.44806770 0.00000000 C 5 4 3 1.276144076563 168.44829169 0.00000000 C 4 3 2 1.274790666677 168.47138801 0.00000000 C 3 2 1 1.276048575737 168.37260826 0.00000000 C 2 1 21 1.274831163579 168.33721960 179.99959798 C 3 2 1 1.274852755375 5.83977862 180.01697573 C 21 1 22 1.274840863598 174.16235468 0.04360345 C 1 2 3 1.274815664578 168.37961210 0.02853262 C 20 19 18 1.274685789271 5.83233539 179.99427230 C 24 18 25 1.274701524154 174.14830918 0.00000000 C 18 17 16 1.274751746177 5.78258379 179.99208678 C 26 16 27 1.275017981617 174.29639624 0.00000000 C 16 15 14 1.274880418175 5.70381438 180.00819037 C 28 14 29 1.275049768132 174.20751216 0.00000000 C 14 13 12 1.274832671653 5.79904912 179.98415528 C 30 12 31 1.274705973162 174.26559741 0.04082903 C 12 11 10 1.274795109147 5.84297344 180.02565913 C 11 10 9 1.276110496042 8.85544074 180.00623110 C 33 9 34 1.274822141296 174.21538030 0.00000000 C 9 8 7 1.274822129846 5.81275537 179.99515371 C 35 7 36 1.274829164919 174.21700658 0.00000000 C 7 6 5 1.274791431803 5.77973295 179.98172954 C 37 5 38 1.274781673447 174.22908899 0.00000000 C 5 4 3 1.274784443081 5.76639457 180.00089172 C 39 3 41 1.274854310066 174.21765192 0.00000000 C 53 11 31 1.274725468132 174.03917138 0.00000000 C 22 20 44 1.274775442753 174.09944959 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.207035051224 0.00000000 0.00000000 C 2 1 0 7.204531610592 162.51463674 0.00000000 C 3 2 1 7.207420643496 162.58425993 0.00000000 C 4 3 2 7.205360181519 162.68911350 0.00000000 C 5 4 3 7.207675790463 162.67786811 0.00000000 C 6 5 4 7.205403138150 162.68466044 0.00000000 C 7 6 5 7.207439233732 162.70621983 359.97620903 C 8 7 6 7.204560023986 162.60959974 0.00000000 C 9 8 7 7.207098659380 162.54576894 0.00000000 C 10 9 8 9.577277543256 159.56747736 0.00000000 C 11 10 9 7.203737899458 159.41965347 0.00000000 C 12 11 10 7.206862770139 162.39707164 0.03849253 C 13 12 11 7.204642807707 162.61552527 0.00000000 C 14 13 12 7.208196714499 162.65815109 0.00000000 C 15 14 13 7.205966792190 162.81434672 0.00000000 C 16 15 14 7.208087474334 162.84455699 0.00000000 C 17 16 15 7.204914030776 162.67352665 359.97679812 C 18 17 16 7.206569469374 162.46394351 359.97636330 C 19 18 17 7.204289858263 162.42390049 0.00000000 C 1 2 3 2.411381743239 5.83018722 180.00858631 C 20 19 18 2.411556214093 168.34370714 0.00000000 C 19 18 17 2.408986152425 168.27397576 0.00000000 C 18 17 16 2.411557772707 168.33590232 0.00000000 C 17 16 15 2.409094604958 168.47486910 0.00000000 C 16 15 14 2.411388727060 168.56890849 0.00000000 C 15 14 13 2.409131182443 168.46264495 0.00000000 C 14 13 12 2.411377993832 168.40835319 0.00000000 C 13 12 11 2.408885832252 168.43827600 0.02510871 C 12 11 10 2.411437973027 168.19349836 0.02526099 C 11 10 9 2.408634621942 165.27989091 0.00000000 C 10 9 8 2.409019771901 168.40396954 0.00000000 C 9 8 7 2.411450925474 168.34590114 0.00000000 C 8 7 6 2.409086657554 168.44101352 0.00000000 C 7 6 5 2.411516224378 168.48461933 0.00000000 C 6 5 4 2.408998723650 168.44806770 0.00000000 C 5 4 3 2.411562812131 168.44829169 0.00000000 C 4 3 2 2.409005238099 168.47138801 0.00000000 C 3 2 1 2.411382341723 168.37260826 0.00000000 C 2 1 21 2.409081766153 168.33721960 179.99959798 C 3 2 1 2.409122568733 5.83977862 180.01697573 C 21 1 22 2.409100096533 174.16235468 0.04360345 C 1 2 3 2.409052477285 168.37961210 0.02853262 C 20 19 18 2.408807048524 5.83233539 179.99427230 C 24 18 25 2.408836783144 174.14830918 0.00000000 C 18 17 16 2.408931689012 5.78258379 179.99208678 C 26 16 27 2.409434801081 174.29639624 0.00000000 C 16 15 14 2.409174843849 5.70381438 180.00819037 C 28 14 29 2.409494868890 174.20751216 0.00000000 C 14 13 12 2.409084615998 5.79904912 179.98415528 C 30 12 31 2.408845190550 174.26559741 0.04082903 C 12 11 10 2.409013633150 5.84297344 180.02565913 C 11 10 9 2.411499354141 8.85544074 180.00623110 C 33 9 34 2.409064716508 174.21538030 0.00000000 C 9 8 7 2.409064694871 5.81275537 179.99515371 C 35 7 36 2.409077989232 174.21700658 0.00000000 C 7 6 5 2.409006683977 5.77973295 179.98172954 C 37 5 38 2.408988243357 174.22908899 0.00000000 C 5 4 3 2.408993477207 5.76639457 180.00089172 C 39 3 41 2.409125506675 174.21765192 0.00000000 C 53 11 31 2.408882030705 174.03917138 0.00000000 C 22 20 44 2.408976469052 174.09944959 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69502 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.553940607460 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.909e-10 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.226 sec Total time needed ... 0.431 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 ... 1.0000e-11 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 ... 375880 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 11.8 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.3998184945462526 0.00e+00 3.07e-04 7.77e-04 3.04e-04 2.6 *** Restarting incremental Fock matrix formation *** 2 -2360.4001101653389014 -2.92e-04 7.98e-05 1.87e-04 3.05e-04 1.5 3 -2360.4001143282007433 -4.16e-06 5.92e-05 1.62e-04 8.29e-05 2.0 4 -2360.4001120321004237 2.30e-06 3.71e-05 1.01e-04 2.10e-04 1.6 5 -2360.4001147762696746 -2.74e-06 1.27e-05 5.36e-05 1.35e-05 1.7 6 -2360.4001147268359091 4.94e-08 8.51e-06 3.55e-05 1.86e-05 1.9 7 -2360.4001148051770542 -7.83e-08 6.51e-06 2.31e-05 6.98e-06 1.9 8 -2360.4001148014208411 3.76e-09 6.09e-06 1.41e-05 1.04e-05 6.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40011484730121 Eh -64229.75250 eV Components: Nuclear Repulsion : 3936.55394060745994 Eh 107119.07855 eV Electronic Energy : -6296.95405545476115 Eh -171348.83106 eV One Electron Energy: -10994.05180191265208 Eh -299163.35870 eV Two Electron Energy: 4697.09774645789093 Eh 127814.52765 eV Virial components: Potential Energy : -4711.05059606870509 Eh -128194.20399 eV Kinetic Energy : 2350.65048122140388 Eh 63964.45148 eV Virial Ratio : 2.00414763219959 DFT components: N(Alpha) : 185.999999449759 electrons N(Beta) : 185.999999449759 electrons N(Total) : 371.999998899518 electrons E(X) : -321.814984837443 Eh E(C) : -12.136667281519 Eh E(XC) : -333.951652118962 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.7562e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4122e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.0915e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8898e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0364e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.3501e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 31 sec Finished LeanSCF after 31.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 68.4 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023691922 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225756 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420581012558 ------------------------- -------------------- ************************************************************ * 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 : 0.000019159 0.000003983 0.000000010 2 C : 0.000017064 0.000009543 -0.000000006 3 C : 0.000013356 0.000014169 -0.000000014 4 C : 0.000008474 0.000017404 -0.000000014 5 C : 0.000002912 0.000019150 -0.000000015 6 C : -0.000002920 0.000019141 -0.000000010 7 C : -0.000008471 0.000017386 0.000000000 8 C : -0.000013336 0.000014151 0.000000008 9 C : -0.000017030 0.000009535 0.000000017 10 C : -0.000019144 0.000004006 0.000000019 11 C : -0.000019332 -0.000003991 0.000000008 12 C : -0.000017172 -0.000009639 -0.000000007 13 C : -0.000013318 -0.000014173 -0.000000015 14 C : -0.000008453 -0.000017452 -0.000000010 15 C : -0.000002867 -0.000019021 -0.000000011 16 C : 0.000002855 -0.000018983 -0.000000013 17 C : 0.000008433 -0.000017453 -0.000000003 18 C : 0.000013434 -0.000014292 0.000000008 19 C : 0.000017163 -0.000009584 0.000000016 20 C : 0.000019202 -0.000003957 0.000000020 21 C : 0.000018649 0.000005903 0.000000003 22 C : 0.000019541 -0.000001987 0.000000020 23 C : 0.000018032 -0.000007773 0.000000018 24 C : 0.000014856 -0.000012879 0.000000011 25 C : 0.000010186 -0.000016581 0.000000000 26 C : 0.000004742 -0.000018640 -0.000000011 27 C : -0.000000953 -0.000019104 -0.000000012 28 C : -0.000006633 -0.000018165 -0.000000010 29 C : -0.000011824 -0.000015461 -0.000000012 30 C : -0.000015999 -0.000011266 -0.000000012 31 C : -0.000018805 -0.000005950 0.000000003 32 C : -0.000019557 0.000002051 0.000000018 33 C : -0.000017890 0.000007755 0.000000018 34 C : -0.000014745 0.000012765 0.000000011 35 C : -0.000010185 0.000016475 0.000000003 36 C : -0.000004827 0.000018734 -0.000000007 37 C : 0.000000971 0.000019342 -0.000000014 38 C : 0.000006685 0.000018179 -0.000000014 39 C : 0.000011828 0.000015413 -0.000000014 40 C : 0.000015991 0.000011219 -0.000000010 41 C : 0.000014768 0.000012779 -0.000000013 42 C : 0.000017939 0.000007760 -0.000000002 43 C : 0.000019528 0.000002019 0.000000015 44 C : 0.000018695 -0.000005887 0.000000019 45 C : 0.000016127 -0.000011313 0.000000013 46 C : 0.000011842 -0.000015503 0.000000004 47 C : 0.000006618 -0.000018143 -0.000000006 48 C : 0.000000951 -0.000019156 -0.000000013 49 C : -0.000004750 -0.000018642 -0.000000010 50 C : -0.000010181 -0.000016539 -0.000000011 51 C : -0.000014769 -0.000012831 -0.000000015 52 C : -0.000018060 -0.000007828 -0.000000002 53 C : -0.000019670 -0.000001990 0.000000013 54 C : -0.000018614 0.000005914 0.000000019 55 C : -0.000015962 0.000011206 0.000000013 56 C : -0.000011810 0.000015387 0.000000005 57 C : -0.000006687 0.000018165 -0.000000002 58 C : -0.000000980 0.000019339 -0.000000012 59 C : 0.000004821 0.000018745 -0.000000015 60 C : 0.000010199 0.000016503 -0.000000014 61 C : -0.000019691 0.000000042 0.000000017 62 C : 0.000019615 0.000000018 0.000000019 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 ... 0.0001534076 RMS gradient ... 0.0000112484 MAX gradient ... 0.0000196913 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000061924 0.000016650 0.000001382 2 C : 0.000031196 -0.000037788 0.000001343 3 C : -0.000115319 0.000075919 0.000000244 4 C : 0.000004490 -0.000046641 0.000000178 5 C : -0.000028403 0.000007995 -0.000000279 6 C : 0.000033544 0.000008308 -0.000000086 7 C : -0.000018020 -0.000044851 0.000000345 8 C : 0.000119416 0.000086714 0.000000972 9 C : -0.000040629 -0.000028411 0.000001071 10 C : 0.000066903 0.000008655 -0.000000243 11 C : 0.000074451 -0.000168364 0.000000729 12 C : -0.000088649 -0.000071220 0.000001887 13 C : 0.000157211 0.000016024 -0.000000636 14 C : 0.000044163 -0.000039968 0.000000140 15 C : -0.000039081 -0.000116582 -0.000000061 16 C : 0.000049871 0.000002247 -0.000000362 17 C : -0.000029151 -0.000027893 0.000000034 18 C : -0.000039343 -0.000093930 0.000001248 19 C : -0.000021170 0.000034481 0.000000768 20 C : -0.000042426 -0.000043876 0.000000112 21 C : 0.000029792 -0.000034818 -0.000002005 22 C : 0.000063065 -0.000003383 0.000000503 23 C : 0.000040374 0.000038169 0.000000224 24 C : 0.000068103 0.000115269 0.000000014 25 C : -0.000016022 -0.000047160 0.000000120 26 C : -0.000304000 -0.000054198 -0.000001524 27 C : 0.000141083 0.000129605 0.000000851 28 C : -0.000398670 0.000114835 0.000000308 29 C : -0.000130547 0.000035769 0.000000725 30 C : 0.000165958 0.000016733 -0.000001828 31 C : 0.000037190 -0.000032856 -0.000001617 32 C : -0.000074792 -0.000047807 0.000000412 33 C : 0.000035531 0.000013389 0.000000367 34 C : -0.000142251 -0.000117232 -0.000000089 35 C : 0.000081809 0.000078879 -0.000000075 36 C : 0.000194797 0.000044714 -0.000001619 37 C : -0.000014597 0.000008477 -0.000000139 38 C : 0.000209401 -0.000046555 0.000000206 39 C : 0.000176383 -0.000141818 -0.000000194 40 C : -0.000148781 0.000138770 -0.000001346 41 C : 0.000166672 -0.000140867 -0.000000456 42 C : -0.000022536 0.000038511 -0.000000070 43 C : 0.000079702 -0.000013027 -0.000000199 44 C : -0.000023871 0.000013764 -0.000000494 45 C : -0.000052586 -0.000128022 -0.000000837 46 C : 0.000069301 0.000134105 -0.000001112 47 C : 0.000317182 0.000108864 0.000001596 48 C : -0.000153358 -0.000069869 -0.000000604 49 C : 0.000361576 -0.000024704 -0.000000150 50 C : 0.000002226 0.000011867 0.000000311 51 C : -0.000153537 0.000022642 -0.000001019 52 C : -0.000042308 0.000244749 0.000000364 53 C : -0.000085366 0.000043144 -0.000000239 54 C : -0.000030761 -0.000032934 -0.000000089 55 C : 0.000140449 0.000121932 -0.000001151 56 C : -0.000174986 -0.000151881 -0.000000942 57 C : -0.000218886 -0.000046686 0.000001659 58 C : 0.000014421 0.000007327 0.000000323 59 C : -0.000189538 0.000044843 0.000000002 60 C : -0.000096454 0.000101993 -0.000000008 61 C : 0.000106860 -0.000026531 0.000000523 62 C : -0.000085159 -0.000005474 0.000000511 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000163 -0.0000000464 0.0000042958 Norm of the Cartesian gradient ... 0.0012135015 RMS gradient ... 0.0000889782 MAX gradient ... 0.0003986701 ------- TIMINGS ------- Total SCF gradient time .... 1.368 sec Densities .... 0.042 sec ( 3.1%) One electron gradient .... 0.105 sec ( 7.7%) RI-J Coulomb gradient .... 0.403 sec ( 29.4%) XC gradient .... 0.664 sec ( 48.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420581013 Eh Current gradient norm .... 0.001213502 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 .... 0.999413445 Lowest eigenvalues of augmented Hessian: -0.000001382 0.000248851 0.003621032 0.008678864 0.009997560 Length of the computed step .... 0.034265763 The final length of the internal step .... 0.034265763 Converting the step to Cartesian space: Initial RMS(Int)= 0.0023589524 Transforming coordinates: Iter 0: RMS(Cart)= 0.0038356649 RMS(Int)= 0.0023589257 Iter 5: RMS(Cart)= 0.0000002055 RMS(Int)= 0.0000000171 done Storing new coordinates .... done The predicted energy change is .... -0.000000692 Previously predicted energy change .... -0.000001338 Actually observed energy change .... -0.000001824 Ratio of predicted to observed change .... 1.363025104 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000018236 0.0000050000 YES RMS gradient 0.0000576824 0.0001000000 YES MAX gradient 0.0003698539 0.0003000000 NO RMS step 0.0023589524 0.0020000000 NO MAX step 0.0153294338 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0081 Max(Angles) 0.04 Max(Dihed) 0.02 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 3,C 0) 11.0892 -0.000006 -0.0003 11.0889 2. B(C 6,C 0) 19.9325 0.000005 0.0018 19.9343 3. B(C 6,C 3) 11.0943 0.000016 0.0012 11.0955 4. B(C 9,C 3) 19.9375 0.000007 0.0018 19.9394 5. B(C 9,C 6) 11.0904 0.000002 -0.0005 11.0899 6. B(C 9,C 0) 24.7354 -0.000012 0.0047 24.7402 7. B(C 20,C 0) 1.2760 -0.000021 0.0001 1.2761 8. B(C 21,C 19) 1.2761 -0.000013 0.0001 1.2762 9. B(C 22,C 18) 1.2748 -0.000007 -0.0000 1.2748 10. B(C 23,C 3) 19.8850 -0.000003 -0.0036 19.8814 11. B(C 23,C 6) 24.6543 0.000006 -0.0042 24.6501 12. B(C 23,C 17) 1.2761 -0.000015 0.0000 1.2762 13. B(C 23,C 9) 24.4283 -0.000012 -0.0015 24.4268 14. B(C 23,C 0) 11.0834 -0.000005 0.0006 11.0840 15. B(C 24,C 16) 1.2748 -0.000010 -0.0001 1.2748 16. B(C 25,C 15) 1.2761 -0.000019 0.0001 1.2761 17. B(C 26,C 23) 11.0956 0.000012 -0.0005 11.0952 18. B(C 26,C 0) 19.8945 -0.000001 0.0067 19.9012 19. B(C 26,C 3) 24.5916 -0.000001 0.0052 24.5968 20. B(C 26,C 6) 24.2993 -0.000007 0.0052 24.3046 21. B(C 26,C 14) 1.2749 0.000033 -0.0001 1.2748 22. B(C 26,C 9) 19.0858 -0.000029 0.0073 19.0931 23. B(C 27,C 13) 1.2760 -0.000047 0.0001 1.2762 24. B(C 28,C 12) 1.2747 -0.000118 0.0000 1.2748 25. B(C 29,C 23) 19.9662 0.000013 -0.0081 19.9581 26. B(C 29,C 3) 24.3731 -0.000010 -0.0047 24.3684 27. B(C 29,C 11) 1.2761 0.000022 0.0001 1.2761 28. B(C 29,C 26) 11.0926 0.000007 0.0002 11.0928 29. B(C 29,C 0) 24.7194 -0.000007 -0.0023 24.7170 30. B(C 29,C 9) 9.9229 -0.000045 0.0005 9.9234 31. B(C 29,C 6) 19.0792 -0.000026 -0.0042 19.0751 32. B(C 30,C 10) 1.2746 -0.000155 0.0001 1.2747 33. B(C 31,C 9) 1.2748 0.000051 -0.0000 1.2748 34. B(C 32,C 8) 1.2761 -0.000021 0.0001 1.2762 35. B(C 33,C 7) 1.2748 0.000025 -0.0001 1.2748 36. B(C 34,C 6) 1.2761 -0.000001 0.0000 1.2762 37. B(C 35,C 5) 1.2748 0.000020 -0.0000 1.2747 38. B(C 36,C 4) 1.2761 -0.000016 -0.0000 1.2761 39. B(C 37,C 3) 1.2748 -0.000002 -0.0000 1.2748 40. B(C 38,C 2) 1.2760 -0.000093 0.0001 1.2761 41. B(C 39,C 1) 1.2748 0.000026 -0.0001 1.2748 42. B(C 40,C 39) 1.2760 -0.000173 0.0002 1.2762 43. B(C 40,C 2) 1.2749 0.000042 -0.0001 1.2748 44. B(C 41,C 20) 1.2748 0.000021 -0.0001 1.2748 45. B(C 41,C 1) 1.2761 -0.000023 0.0001 1.2762 46. B(C 42,C 0) 1.2748 0.000008 -0.0000 1.2748 47. B(C 43,C 22) 1.2761 -0.000058 0.0000 1.2762 48. B(C 43,C 19) 1.2747 -0.000063 0.0000 1.2747 49. B(C 44,C 23) 1.2747 -0.000125 0.0001 1.2748 50. B(C 44,C 18) 1.2761 0.000011 0.0000 1.2762 51. B(C 45,C 24) 1.2761 0.000030 0.0000 1.2761 52. B(C 45,C 17) 1.2748 -0.000107 0.0000 1.2748 53. B(C 46,C 25) 1.2750 0.000290 -0.0002 1.2748 54. B(C 46,C 16) 1.2761 -0.000047 0.0001 1.2762 55. B(C 47,C 26) 1.2760 -0.000126 0.0001 1.2761 56. B(C 47,C 15) 1.2749 0.000029 -0.0001 1.2748 57. B(C 48,C 27) 1.2750 0.000370 -0.0002 1.2748 58. B(C 48,C 14) 1.2761 0.000011 0.0001 1.2761 59. B(C 49,C 28) 1.2761 0.000006 0.0000 1.2761 60. B(C 49,C 13) 1.2748 0.000010 -0.0001 1.2748 61. B(C 50,C 29) 1.2747 -0.000133 0.0001 1.2748 62. B(C 50,C 12) 1.2761 -0.000015 0.0001 1.2762 63. B(C 51,C 30) 1.2759 -0.000198 0.0001 1.2761 64. B(C 51,C 11) 1.2748 0.000041 -0.0000 1.2748 65. B(C 52,C 10) 1.2761 0.000023 0.0001 1.2762 66. B(C 53,C 32) 1.2748 0.000004 -0.0001 1.2747 67. B(C 53,C 9) 1.2760 -0.000038 0.0001 1.2761 68. B(C 54,C 33) 1.2760 -0.000157 0.0002 1.2762 69. B(C 54,C 8) 1.2748 0.000024 -0.0001 1.2748 70. B(C 55,C 34) 1.2748 0.000110 -0.0001 1.2747 71. B(C 55,C 7) 1.2760 -0.000121 0.0001 1.2761 72. B(C 56,C 35) 1.2763 0.000220 -0.0001 1.2762 73. B(C 56,C 6) 1.2748 -0.000001 -0.0000 1.2748 74. B(C 57,C 36) 1.2748 -0.000031 -0.0000 1.2748 75. B(C 57,C 5) 1.2761 -0.000016 -0.0000 1.2761 76. B(C 58,C 37) 1.2763 0.000210 -0.0001 1.2762 77. B(C 58,C 4) 1.2748 0.000015 -0.0000 1.2747 78. B(C 59,C 38) 1.2749 0.000133 -0.0001 1.2748 79. B(C 59,C 3) 1.2761 -0.000002 0.0000 1.2762 80. B(C 60,C 52) 1.2747 -0.000028 0.0000 1.2748 81. B(C 60,C 31) 1.2761 -0.000002 0.0001 1.2762 82. B(C 61,C 42) 1.2761 -0.000012 0.0001 1.2762 83. B(C 61,C 21) 1.2748 -0.000016 -0.0000 1.2748 84. A(C 20,C 0,C 42) 174.21 -0.000008 -0.02 174.19 85. L(C 39,C 1,C 41,C 20, 1) 174.16 0.000003 -0.00 174.16 86. L(C 39,C 1,C 41,C 20, 2) 180.00 0.000000 -0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000001 -0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.21 0.000026 -0.00 174.21 89. A(C 37,C 3,C 59) 174.27 0.000043 -0.01 174.26 90. A(C 36,C 4,C 58) 174.21 -0.000027 0.02 174.23 91. A(C 35,C 5,C 57) 174.22 -0.000029 0.02 174.24 92. A(C 34,C 6,C 56) 174.26 0.000025 -0.00 174.26 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000000 0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.22 0.000028 -0.00 174.21 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000001 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.16 0.000000 -0.01 174.15 97. A(C 31,C 9,C 53) 174.22 -0.000042 -0.01 174.21 98. A(C 30,C 10,C 52) 174.14 0.000052 0.00 174.14 99. L(C 29,C 11,C 51,C 30, 1) 174.04 -0.000090 0.03 174.06 100. L(C 29,C 11,C 51,C 30, 2) 180.00 0.000000 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.30 0.000082 0.01 174.31 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000001 -0.00 180.00 103. A(C 27,C 13,C 49) 174.21 -0.000033 0.01 174.21 104. A(C 26,C 14,C 48) 174.17 -0.000079 -0.01 174.16 105. A(C 25,C 15,C 47) 174.27 -0.000005 -0.01 174.26 106. A(C 24,C 16,C 46) 174.22 -0.000025 0.01 174.23 107. L(C 23,C 17,C 45,C 44, 1) 174.12 -0.000048 0.02 174.14 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000001 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 174.17 0.000033 0.02 174.18 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000001 0.00 180.00 111. A(C 21,C 19,C 43) 174.18 0.000049 -0.00 174.18 112. L(C 0,C 20,C 41,C 1, 1) 174.16 -0.000029 -0.01 174.15 113. L(C 0,C 20,C 41,C 1, 2) 180.00 -0.000000 0.00 180.00 114. A(C 19,C 21,C 61) 174.10 -0.000029 -0.01 174.09 115. A(C 18,C 22,C 43) 174.13 0.000014 0.00 174.14 116. A(C 17,C 23,C 44) 174.15 -0.000013 0.03 174.18 117. A(C 16,C 24,C 45) 174.18 -0.000034 0.01 174.19 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000001 -0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 174.30 0.000051 -0.02 174.28 120. L(C 14,C 26,C 47,C 48, 2) 180.00 0.000000 -0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.41 0.000067 -0.04 174.37 122. L(C 13,C 27,C 48,C 49, 2) 180.00 0.000001 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.21 -0.000000 -0.02 174.19 124. A(C 12,C 28,C 49) 174.15 -0.000038 0.00 174.16 125. A(C 11,C 29,C 50) 174.27 0.000039 0.02 174.29 126. L(C 10,C 30,C 51,C 11, 2) 180.00 -0.000000 0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.12 0.000057 0.00 174.12 128. A(C 9,C 31,C 60) 174.08 -0.000061 -0.01 174.07 129. A(C 8,C 32,C 53) 174.22 0.000012 -0.01 174.20 130. A(C 7,C 33,C 54) 174.15 -0.000011 0.00 174.15 131. A(C 6,C 34,C 55) 174.22 0.000007 -0.00 174.22 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000002 -0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.25 0.000000 0.01 174.26 134. L(C 4,C 36,C 57,C 58, 2) 180.00 0.000000 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.23 -0.000051 0.01 174.24 136. L(C 3,C 37,C 58,C 59, 2) 180.00 0.000001 0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.20 0.000003 -0.01 174.19 138. A(C 2,C 38,C 59) 174.22 0.000019 -0.01 174.21 139. A(C 1,C 39,C 40) 174.19 0.000034 -0.01 174.19 140. A(C 2,C 40,C 39) 174.14 -0.000019 0.01 174.15 141. A(C 1,C 41,C 20) 174.18 -0.000006 -0.01 174.18 142. A(C 0,C 42,C 61) 174.09 -0.000074 -0.01 174.08 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000001 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.19 0.000057 0.01 174.19 145. A(C 18,C 44,C 23) 174.09 -0.000034 0.02 174.11 146. A(C 17,C 45,C 24) 174.24 0.000032 0.01 174.24 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000001 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.23 0.000020 -0.01 174.22 149. L(C 15,C 47,C 26,C 25, 1) 174.24 -0.000050 -0.02 174.22 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000001 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000001 -0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.33 0.000062 -0.01 174.32 153. A(C 13,C 49,C 28) 174.22 -0.000021 0.02 174.24 154. A(C 12,C 50,C 29) 174.08 -0.000071 0.03 174.11 155. A(C 11,C 51,C 30) 174.17 0.000045 0.01 174.18 156. A(C 10,C 52,C 60) 174.04 -0.000031 -0.01 174.03 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000001 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.17 -0.000041 -0.00 174.16 159. A(C 8,C 54,C 33) 174.21 0.000041 -0.01 174.20 160. A(C 7,C 55,C 34) 174.23 0.000034 -0.01 174.22 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000001 0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 174.20 -0.000013 -0.00 174.20 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000001 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.23 -0.000051 0.01 174.25 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000001 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.25 0.000006 0.01 174.26 167. A(C 3,C 59,C 38) 174.20 -0.000005 -0.00 174.20 168. L(C 31,C 60,C 52,C 9, 2) 180.00 0.000000 -0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.19 0.000081 -0.01 174.18 170. L(C 21,C 61,C 42,C 19, 2) 180.00 0.000000 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.20 0.000050 -0.00 174.20 172. D(C 35,C 5,C 4,C 58) -0.01 -0.000006 0.01 0.01 173. D(C 25,C 15,C 14,C 48) 0.01 -0.000005 0.01 0.02 174. D(C 61,C 21,C 19,C 43) -0.00 0.000002 -0.00 -0.01 175. D(C 18,C 22,C 19,C 21) -0.00 0.000002 -0.01 -0.01 176. D(C 45,C 24,C 16,C 46) -0.01 -0.000004 0.00 -0.01 177. D(C 15,C 25,C 16,C 24) -0.02 -0.000003 0.01 -0.01 178. D(C 13,C 27,C 14,C 26) 0.00 -0.000002 0.01 0.01 179. D(C 60,C 31,C 9,C 53) -0.00 0.000003 -0.00 -0.00 180. D(C 8,C 32,C 9,C 31) 0.00 0.000003 -0.01 -0.01 181. D(C 55,C 34,C 6,C 56) -0.00 -0.000004 0.00 -0.00 182. D(C 5,C 35,C 6,C 34) -0.02 -0.000003 0.01 -0.01 183. D(C 3,C 37,C 4,C 36) 0.00 -0.000002 0.01 0.01 184. D(C 2,C 40,C 39,C 1) -0.00 0.000002 0.00 -0.00 185. D(C 39,C 40,C 38,C 59) 0.00 0.000000 0.01 0.01 186. D(C 1,C 41,C 0,C 42) 0.03 0.000006 -0.01 0.01 187. D(C 20,C 41,C 39,C 40) 0.02 0.000004 0.00 0.02 188. D(C 0,C 42,C 21,C 19) 0.01 0.000006 -0.01 -0.00 189. D(C 61,C 42,C 0,C 20) 0.00 0.000004 -0.00 -0.00 190. D(C 18,C 44,C 23,C 17) 0.00 -0.000002 0.00 0.00 191. D(C 23,C 44,C 22,C 43) -0.01 -0.000001 -0.01 -0.02 192. D(C 17,C 45,C 24,C 16) 0.00 -0.000003 0.00 0.00 193. D(C 24,C 45,C 23,C 44) -0.02 -0.000004 0.00 -0.01 194. D(C 16,C 46,C 15,C 47) -0.02 -0.000003 0.01 -0.01 195. D(C 14,C 48,C 13,C 49) 0.00 -0.000002 0.01 0.01 196. D(C 13,C 49,C 28,C 12) -0.00 -0.000001 0.00 -0.00 197. D(C 28,C 49,C 13,C 27) -0.00 -0.000002 0.01 0.00 198. D(C 12,C 50,C 29,C 11) -0.00 0.000002 0.00 -0.00 199. D(C 29,C 50,C 28,C 49) -0.01 -0.000001 0.02 0.01 200. D(C 30,C 51,C 29,C 50) 0.03 0.000004 -0.00 0.03 201. D(C 11,C 51,C 10,C 52) 0.02 0.000006 -0.01 0.00 202. D(C 60,C 52,C 10,C 30) 0.00 0.000004 -0.01 -0.00 203. D(C 10,C 52,C 31,C 9) 0.01 0.000006 -0.02 -0.01 204. D(C 8,C 54,C 33,C 7) 0.00 -0.000001 0.00 0.00 205. D(C 33,C 54,C 32,C 53) -0.02 -0.000001 -0.00 -0.02 206. D(C 7,C 55,C 34,C 6) 0.00 -0.000003 0.00 0.00 207. D(C 34,C 55,C 33,C 54) -0.01 -0.000004 0.01 -0.00 208. D(C 6,C 56,C 5,C 57) -0.02 -0.000003 0.01 -0.01 209. D(C 4,C 58,C 3,C 59) 0.00 -0.000002 0.01 0.01 210. D(C 3,C 59,C 38,C 2) -0.00 -0.000001 0.00 -0.00 211. D(C 38,C 59,C 3,C 37) -0.00 -0.000001 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.199 %) Internal coordinates : 0.000 s ( 0.491 %) B/P matrices and projection : 0.008 s (51.101 %) Hessian update/contruction : 0.001 s ( 5.394 %) Making the step : 0.004 s (24.894 %) Converting the step to Cartesian: 0.001 s ( 3.988 %) Storing new data : 0.000 s ( 0.265 %) Checking convergence : 0.000 s ( 0.683 %) Final printing : 0.002 s (12.964 %) Total time : 0.015 s Time for energy+gradient : 92.158 s Time for complete geometry iter : 105.185 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 25 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.368947 2.533149 0.002903 C 11.034347 6.105843 0.001961 C 8.688087 9.110877 0.000395 C 5.548540 11.276495 -0.001182 C 1.907684 12.408503 -0.002317 C -1.906507 12.407346 -0.002677 C -5.546919 11.273829 -0.002108 C -8.686539 9.108261 -0.000931 C -11.033875 6.104049 0.000653 C -12.371207 2.532315 0.002117 C -12.376436 -2.535803 0.002878 C -11.039535 -6.106020 0.002140 C -8.687540 -9.108510 0.000635 C -5.548820 -11.272771 -0.000946 C -1.905994 -12.403514 -0.002291 C 1.907046 -12.403662 -0.002926 C 5.550564 -11.275185 -0.002372 C 8.691250 -9.113587 -0.000960 C 11.038257 -6.107493 0.000826 C 12.370222 -2.535326 0.002356 C 12.046305 3.767801 0.002685 C 12.565445 -1.274150 0.002695 C 11.602956 -4.964621 0.001392 C 9.574997 -8.192922 -0.000385 C 6.668270 -10.662144 -0.001978 C 3.157714 -12.149926 -0.002870 C -0.637492 -12.529728 -0.002603 C -4.374214 -11.771646 -0.001437 C -7.716835 -9.934778 0.000098 C -10.357578 -7.184660 0.001658 C -12.053582 -3.768934 0.002752 C -12.568698 1.272953 0.002473 C -11.600038 4.960330 0.001182 C -9.569412 8.188712 -0.000438 C -6.665080 10.658752 -0.001776 C -3.155497 12.152390 -0.002582 C 0.637940 12.536100 -0.002535 C 4.375608 11.775742 -0.001622 C 7.716138 9.937813 -0.000169 C 10.355861 7.185040 0.001461 C 9.570708 8.191105 0.000939 C 11.600066 4.961905 0.002370 C 12.564796 1.273510 0.002976 C 12.048400 -3.768730 0.001904 C 10.359899 -7.188439 0.000210 C 7.719233 -9.938317 -0.001506 C 4.375597 -11.773192 -0.002669 C 0.638627 -12.530906 -0.002836 C -3.156422 -12.148621 -0.001899 C -6.665927 -10.658662 -0.000431 C -9.572520 -8.189042 0.001157 C -11.605692 -4.963846 0.002505 C -12.571900 -1.274686 0.002867 C -12.047299 3.766634 0.001671 C -10.354873 7.182918 0.000090 C -7.714392 9.934941 -0.001384 C -4.374140 11.773439 -0.002376 C -0.636839 12.535703 -0.002660 C 3.156807 12.154187 -0.002011 C 6.666856 10.661694 -0.000696 C -12.635069 -0.001502 0.002723 C 12.629704 -0.001015 0.002902 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.373923 4.786957 0.005487 1 C 6.0000 0 12.011 20.851893 11.538371 0.003706 2 C 6.0000 0 12.011 16.418105 17.217062 0.000746 3 C 6.0000 0 12.011 10.485222 21.309487 -0.002234 4 C 6.0000 0 12.011 3.605001 23.448672 -0.004379 5 C 6.0000 0 12.011 -3.602777 23.446486 -0.005058 6 C 6.0000 0 12.011 -10.482158 21.304450 -0.003984 7 C 6.0000 0 12.011 -16.415180 17.212118 -0.001760 8 C 6.0000 0 12.011 -20.851002 11.534980 0.001234 9 C 6.0000 0 12.011 -23.378193 4.785381 0.004000 10 C 6.0000 0 12.011 -23.388074 -4.791973 0.005439 11 C 6.0000 0 12.011 -20.861698 -11.538706 0.004045 12 C 6.0000 0 12.011 -16.417071 -17.212589 0.001200 13 C 6.0000 0 12.011 -10.485749 -21.302450 -0.001789 14 C 6.0000 0 12.011 -3.601808 -23.439244 -0.004329 15 C 6.0000 0 12.011 3.603795 -23.439524 -0.005529 16 C 6.0000 0 12.011 10.489047 -21.307011 -0.004483 17 C 6.0000 0 12.011 16.424083 -17.222183 -0.001815 18 C 6.0000 0 12.011 20.859283 -11.541488 0.001561 19 C 6.0000 0 12.011 23.376331 -4.791072 0.004452 20 C 6.0000 0 12.011 22.764217 7.120112 0.005074 21 C 6.0000 0 12.011 23.745249 -2.407794 0.005094 22 C 6.0000 0 12.011 21.926409 -9.381773 0.002631 23 C 6.0000 0 12.011 18.094122 -15.482380 -0.000728 24 C 6.0000 0 12.011 12.601203 -20.148533 -0.003738 25 C 6.0000 0 12.011 5.967214 -22.960033 -0.005423 26 C 6.0000 0 12.011 -1.204684 -23.677755 -0.004919 27 C 6.0000 0 12.011 -8.266067 -22.245187 -0.002716 28 C 6.0000 0 12.011 -14.582706 -18.774010 0.000186 29 C 6.0000 0 12.011 -19.572985 -13.577039 0.003133 30 C 6.0000 0 12.011 -22.777970 -7.122252 0.005200 31 C 6.0000 0 12.011 -23.751398 2.405533 0.004672 32 C 6.0000 0 12.011 -21.920894 9.373665 0.002234 33 C 6.0000 0 12.011 -18.083567 15.474424 -0.000829 34 C 6.0000 0 12.011 -12.595175 20.142122 -0.003356 35 C 6.0000 0 12.011 -5.963026 22.964689 -0.004879 36 C 6.0000 0 12.011 1.205531 23.689796 -0.004790 37 C 6.0000 0 12.011 8.268701 22.252928 -0.003064 38 C 6.0000 0 12.011 14.581388 18.779745 -0.000319 39 C 6.0000 0 12.011 19.569741 13.577758 0.002762 40 C 6.0000 0 12.011 18.086016 15.478945 0.001775 41 C 6.0000 0 12.011 21.920948 9.376642 0.004479 42 C 6.0000 0 12.011 23.744022 2.406585 0.005624 43 C 6.0000 0 12.011 22.768176 -7.121867 0.003598 44 C 6.0000 0 12.011 19.577373 -13.584180 0.000398 45 C 6.0000 0 12.011 14.587236 -18.780698 -0.002847 46 C 6.0000 0 12.011 8.268680 -22.248108 -0.005043 47 C 6.0000 0 12.011 1.206830 -23.679981 -0.005359 48 C 6.0000 0 12.011 -5.964773 -22.957566 -0.003588 49 C 6.0000 0 12.011 -12.596776 -20.141952 -0.000814 50 C 6.0000 0 12.011 -18.089441 -15.475047 0.002186 51 C 6.0000 0 12.011 -21.931580 -9.380310 0.004733 52 C 6.0000 0 12.011 -23.757449 -2.408807 0.005418 53 C 6.0000 0 12.011 -22.766095 7.117907 0.003157 54 C 6.0000 0 12.011 -19.567873 13.573747 0.000171 55 C 6.0000 0 12.011 -14.578089 18.774318 -0.002616 56 C 6.0000 0 12.011 -8.265926 22.248576 -0.004490 57 C 6.0000 0 12.011 -1.203451 23.689045 -0.005027 58 C 6.0000 0 12.011 5.965501 22.968085 -0.003800 59 C 6.0000 0 12.011 12.598532 20.147683 -0.001314 60 C 6.0000 0 12.011 -23.876819 -0.002839 0.005145 61 C 6.0000 0 12.011 23.866681 -0.001918 0.005484 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.813830771810 0.00000000 0.00000000 C 2 1 0 3.812501230631 162.50158081 0.00000000 C 3 2 1 3.814007525635 162.57928114 0.02346359 C 4 3 2 3.812778064941 162.67402178 0.00000000 C 5 4 3 3.814191958761 162.71119387 0.00000000 C 6 5 4 3.812801832543 162.72233202 0.00000000 C 7 6 5 3.814040453700 162.69887640 0.00000000 C 8 7 6 3.812515910687 162.59839772 0.00000000 C 9 8 7 3.813888300268 162.52471999 0.00000000 C 10 9 8 5.068120374241 159.53215518 359.97512628 C 11 10 9 3.812316159606 159.41200496 0.00000000 C 12 11 10 3.814030381920 162.45556178 0.00000000 C 13 12 11 3.812557459012 162.66098209 0.02741734 C 14 13 12 3.814282996468 162.65681069 0.00000000 C 15 14 13 3.813040943045 162.75774852 0.00000000 C 16 15 14 3.814273822442 162.78886454 0.00000000 C 17 16 15 3.812665138264 162.67094288 0.00000000 C 18 17 16 3.813796782365 162.51886842 0.00000000 C 19 18 17 3.812414646258 162.46821316 359.97681962 C 1 2 3 1.276113151548 5.83830633 180.00862589 C 20 19 18 1.276196691912 168.35009405 0.00000000 C 19 18 17 1.274771343536 168.31330756 0.00000000 C 18 17 16 1.276178448449 168.36584612 0.00000000 C 17 16 15 1.274787743658 168.46494295 0.00000000 C 16 15 14 1.276146979026 168.52923007 0.00000000 C 15 14 13 1.274766604630 168.43767580 0.00000000 C 14 13 12 1.276155793287 168.42409312 0.00000000 C 13 12 11 1.274749676657 168.47790501 0.02484737 C 12 11 10 1.276138386300 168.22622209 0.00000000 C 11 10 9 1.274694072787 165.26924815 0.00000000 C 10 9 8 1.274752361393 168.38550845 0.00000000 C 9 8 7 1.276178978719 168.33404556 0.00000000 C 8 7 6 1.274767617050 168.43046573 0.00000000 C 7 6 5 1.276167576749 168.48074503 0.00000000 C 6 5 4 1.274746486959 168.48012351 0.00000000 C 5 4 3 1.276139718187 168.46698431 0.00000000 C 4 3 2 1.274762166952 168.45918268 0.00000000 C 3 2 1 1.276129977393 168.37310129 0.00000000 C 2 1 21 1.274758360576 168.32609258 179.99957568 C 3 2 1 1.274755050030 5.83730063 180.01717784 C 21 1 22 1.274760351279 174.15435046 0.00000000 C 1 2 3 1.274773372927 168.35411036 0.00000000 C 20 19 18 1.274697355458 5.82546362 179.99111493 C 24 18 25 1.274778431622 174.17613568 0.00000000 C 18 17 16 1.274754332320 5.77573770 179.99406249 C 26 16 27 1.274820976007 174.27984024 0.00000000 C 16 15 14 1.274785884302 5.73082633 180.01727880 C 28 14 29 1.274805083098 174.18844705 0.00000000 C 14 13 12 1.274777948756 5.78866621 180.00483964 C 30 12 31 1.274794072238 174.29031592 0.04022366 C 12 11 10 1.274792532448 5.83801096 180.00146791 C 11 10 9 1.276175044386 8.86946641 179.98783462 C 33 9 34 1.274736208585 174.20398968 0.00000000 C 9 8 7 1.274756153783 5.81735123 179.99897041 C 35 7 36 1.274738698827 174.21657210 0.00000000 C 7 6 5 1.274763550475 5.77920645 179.98941613 C 37 5 38 1.274778928244 174.24373108 0.00000000 C 5 4 3 1.274748864525 5.76354124 180.00697449 C 39 3 41 1.274753869749 174.20988594 0.00000000 C 53 11 31 1.274749798985 174.03001602 0.00000000 C 22 20 44 1.274755326391 174.09022685 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.207095679842 0.00000000 0.00000000 C 2 1 0 7.204583211130 162.50158081 0.00000000 C 3 2 1 7.207429696166 162.57928114 0.02346359 C 4 3 2 7.205106352160 162.67402178 0.00000000 C 5 4 3 7.207778224262 162.71119387 0.00000000 C 6 5 4 7.205151266419 162.72233202 0.00000000 C 7 6 5 7.207491921190 162.69887640 0.00000000 C 8 7 6 7.204610952415 162.59839772 0.00000000 C 9 8 7 7.207204392873 162.52471999 0.00000000 C 10 9 8 9.577359521062 159.53215518 359.97512628 C 11 10 9 7.204233477579 159.41200496 0.00000000 C 12 11 10 7.207472888284 162.45556178 0.00000000 C 13 12 11 7.204689467372 162.66098209 0.02741734 C 14 13 12 7.207950260597 162.65681069 0.00000000 C 15 14 13 7.205603119785 162.75774852 0.00000000 C 16 15 14 7.207932924201 162.78886454 0.00000000 C 17 16 15 7.204892951668 162.67094288 0.00000000 C 18 17 16 7.207031449099 162.51886842 0.00000000 C 19 18 17 7.204419590377 162.46821316 359.97681962 C 1 2 3 2.411504372320 5.83830633 180.00862589 C 20 19 18 2.411662240730 168.35009405 0.00000000 C 19 18 17 2.408968722653 168.31330756 0.00000000 C 18 17 16 2.411627765582 168.36584612 0.00000000 C 17 16 15 2.408999714394 168.46494295 0.00000000 C 16 15 14 2.411568296990 168.52923007 0.00000000 C 15 14 13 2.408959767419 168.43767580 0.00000000 C 14 13 12 2.411584953529 168.42409312 0.00000000 C 13 12 11 2.408927778186 168.47790501 0.02484737 C 12 11 10 2.411552059092 168.22622209 0.00000000 C 11 10 9 2.408822702101 165.26924815 0.00000000 C 10 9 8 2.408932851601 168.38550845 0.00000000 C 9 8 7 2.411628767646 168.33404556 0.00000000 C 8 7 6 2.408961680616 168.43046573 0.00000000 C 7 6 5 2.411607221046 168.48074503 0.00000000 C 6 5 4 2.408921750530 168.48012351 0.00000000 C 5 4 3 2.411554575992 168.46698431 0.00000000 C 4 3 2 2.408951381423 168.45918268 0.00000000 C 3 2 1 2.411536168560 168.37310129 0.00000000 C 2 1 21 2.408944188415 168.32609258 179.99957568 C 3 2 1 2.408937932390 5.83730063 180.01717784 C 21 1 22 2.408947950299 174.15435046 0.00000000 C 1 2 3 2.408972557647 168.35411036 0.00000000 C 20 19 18 2.408828905450 5.82546362 179.99111493 C 24 18 25 2.408982117196 174.17613568 0.00000000 C 18 17 16 2.408936576114 5.77573770 179.99406249 C 26 16 27 2.409062514432 174.27984024 0.00000000 C 16 15 14 2.408996200719 5.73082633 180.01727880 C 28 14 29 2.409032481187 174.18844705 0.00000000 C 14 13 12 2.408981204711 5.78866621 180.00483964 C 30 12 31 2.409011673676 174.29031592 0.04022366 C 12 11 10 2.409008763894 5.83801096 180.00146791 C 11 10 9 2.411621332834 8.86946641 179.98783462 C 33 9 34 2.408902327219 174.20398968 0.00000000 C 9 8 7 2.408940018181 5.81735123 179.99897041 C 35 7 36 2.408907033095 174.21657210 0.00000000 C 7 6 5 2.408953995902 5.77920645 179.98941613 C 37 5 38 2.408983055675 174.24373108 0.00000000 C 5 4 3 2.408926243479 5.76354124 180.00697449 C 39 3 41 2.408935701982 174.20988594 0.00000000 C 53 11 31 2.408928009354 174.03001602 0.00000000 C 22 20 44 2.408938454637 174.09022685 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69502 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.520204768438 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.890e-10 Time for diagonalization ... 0.188 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.229 sec Total time needed ... 0.439 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 ... 1.0000e-11 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 ... 375881 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 11.7 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.4000439120200099 0.00e+00 1.61e-04 3.24e-04 1.40e-04 2.9 *** Restarting incremental Fock matrix formation *** 2 -2360.4001147554808995 -7.08e-05 4.33e-05 1.11e-04 1.40e-04 1.6 3 -2360.4001158040846349 -1.05e-06 3.33e-05 1.41e-04 3.64e-05 1.5 4 -2360.4001153613080533 4.43e-07 1.88e-05 7.75e-05 8.53e-05 2.1 5 -2360.4001159406498118 -5.79e-07 1.25e-05 5.88e-05 1.14e-05 1.8 6 -2360.4001158733972261 6.73e-08 8.79e-06 3.94e-05 1.76e-05 1.7 7 -2360.4001159465360615 -7.31e-08 5.41e-06 1.95e-05 5.35e-06 1.8 8 -2360.4001159402196208 6.32e-09 3.92e-06 1.30e-05 7.32e-06 4.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40011599339960 Eh -64229.75253 eV Components: Nuclear Repulsion : 3936.52020476843791 Eh 107118.16055 eV Electronic Energy : -6296.92032076183750 Eh -171347.91309 eV One Electron Energy: -10993.98434573105442 Eh -299161.52313 eV Two Electron Energy: 4697.06402496921692 Eh 127813.61004 eV Virial components: Potential Energy : -4711.04819540125118 Eh -128194.13866 eV Kinetic Energy : 2350.64807940785158 Eh 63964.38613 eV Virial Ratio : 2.00414865869161 DFT components: N(Alpha) : 185.999999455511 electrons N(Beta) : 185.999999455511 electrons N(Total) : 371.999998911021 electrons E(X) : -321.814487634668 Eh E(C) : -12.136648256621 Eh E(XC) : -333.951135891289 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.3164e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2985e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.9240e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4068e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.3186e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.2261e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 30 sec Finished LeanSCF after 30.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 68.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023691680 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225752 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420581921313 ------------------------- -------------------- ************************************************************ * 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 : 0.000019198 0.000003986 0.000000020 2 C : 0.000017076 0.000009554 0.000000011 3 C : 0.000013358 0.000014177 0.000000000 4 C : 0.000008472 0.000017422 -0.000000007 5 C : 0.000002898 0.000019114 -0.000000013 6 C : -0.000002907 0.000019101 -0.000000016 7 C : -0.000008464 0.000017397 -0.000000010 8 C : -0.000013341 0.000014165 -0.000000007 9 C : -0.000017050 0.000009548 0.000000002 10 C : -0.000019179 0.000004007 0.000000012 11 C : -0.000019327 -0.000004008 0.000000020 12 C : -0.000017109 -0.000009612 0.000000013 13 C : -0.000013292 -0.000014123 0.000000002 14 C : -0.000008474 -0.000017442 -0.000000004 15 C : -0.000002888 -0.000019079 -0.000000012 16 C : 0.000002877 -0.000019041 -0.000000020 17 C : 0.000008455 -0.000017443 -0.000000015 18 C : 0.000013401 -0.000014238 -0.000000006 19 C : 0.000017113 -0.000009565 0.000000005 20 C : 0.000019198 -0.000003973 0.000000016 21 C : 0.000018680 0.000005913 0.000000017 22 C : 0.000019554 -0.000002004 0.000000019 23 C : 0.000017998 -0.000007773 0.000000008 24 C : 0.000014806 -0.000012827 -0.000000003 25 C : 0.000010197 -0.000016548 -0.000000012 26 C : 0.000004771 -0.000018682 -0.000000020 27 C : -0.000000961 -0.000019183 -0.000000015 28 C : -0.000006663 -0.000018186 -0.000000006 29 C : -0.000011823 -0.000015419 -0.000000001 30 C : -0.000015939 -0.000011219 0.000000008 31 C : -0.000018781 -0.000005962 0.000000019 32 C : -0.000019593 0.000002042 0.000000015 33 C : -0.000017916 0.000007768 0.000000006 34 C : -0.000014750 0.000012776 -0.000000005 35 C : -0.000010186 0.000016488 -0.000000009 36 C : -0.000004810 0.000018712 -0.000000015 37 C : 0.000000965 0.000019296 -0.000000015 38 C : 0.000006675 0.000018188 -0.000000009 39 C : 0.000011835 0.000015425 -0.000000003 40 C : 0.000015997 0.000011228 0.000000007 41 C : 0.000014767 0.000012784 0.000000003 42 C : 0.000017961 0.000007774 0.000000014 43 C : 0.000019563 0.000002013 0.000000021 44 C : 0.000018673 -0.000005898 0.000000012 45 C : 0.000016073 -0.000011276 0.000000000 46 C : 0.000011834 -0.000015457 -0.000000010 47 C : 0.000006646 -0.000018164 -0.000000017 48 C : 0.000000960 -0.000019229 -0.000000019 49 C : -0.000004779 -0.000018684 -0.000000009 50 C : -0.000010192 -0.000016505 -0.000000002 51 C : -0.000014721 -0.000012776 0.000000004 52 C : -0.000018015 -0.000007826 0.000000017 53 C : -0.000019685 -0.000002010 0.000000019 54 C : -0.000018643 0.000005920 0.000000009 55 C : -0.000015976 0.000011220 -0.000000002 56 C : -0.000011816 0.000015403 -0.000000008 57 C : -0.000006673 0.000018165 -0.000000012 58 C : -0.000000976 0.000019291 -0.000000016 59 C : 0.000004806 0.000018731 -0.000000012 60 C : 0.000010203 0.000016517 -0.000000006 61 C : -0.000019718 0.000000025 0.000000017 62 C : 0.000019638 0.000000005 0.000000020 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 ... 0.0001534045 RMS gradient ... 0.0000112482 MAX gradient ... 0.0000197184 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000056368 0.000028154 0.000000908 2 C : 0.000021396 -0.000018277 0.000001254 3 C : -0.000081676 0.000045414 0.000001171 4 C : 0.000023117 -0.000053094 0.000000183 5 C : -0.000066781 0.000004810 -0.000000008 6 C : 0.000063755 0.000003399 -0.000000362 7 C : -0.000027896 -0.000049094 0.000000272 8 C : 0.000096974 0.000070780 0.000000575 9 C : -0.000030222 -0.000003044 0.000001362 10 C : 0.000061274 -0.000001403 0.000000627 11 C : 0.000030861 0.000004157 0.000000450 12 C : -0.000072333 -0.000094290 0.000001845 13 C : 0.000105649 0.000048942 0.000000576 14 C : 0.000024746 -0.000022221 0.000000057 15 C : -0.000039994 -0.000101184 0.000000201 16 C : 0.000017474 0.000006962 -0.000000646 17 C : -0.000020180 -0.000013313 -0.000000019 18 C : -0.000004813 -0.000060783 0.000001084 19 C : -0.000043157 -0.000004737 0.000001312 20 C : -0.000025874 0.000010498 0.000000673 21 C : 0.000017007 -0.000004618 -0.000001136 22 C : 0.000072185 -0.000019651 0.000000451 23 C : 0.000062232 0.000064642 0.000000326 24 C : -0.000029800 0.000001848 -0.000000236 25 C : 0.000045048 -0.000006070 0.000000199 26 C : -0.000117462 -0.000002584 -0.000000900 27 C : 0.000073692 0.000113021 0.000001158 28 C : -0.000132319 0.000011116 0.000000809 29 C : -0.000027973 -0.000060647 -0.000000594 30 C : 0.000072400 0.000134544 -0.000001970 31 C : 0.000032704 -0.000096047 -0.000000562 32 C : -0.000078860 0.000023795 0.000000237 33 C : 0.000006055 -0.000046273 0.000000358 34 C : -0.000051411 -0.000014672 -0.000000353 35 C : 0.000046459 0.000049984 0.000000076 36 C : 0.000060370 -0.000003729 -0.000000941 37 C : 0.000076861 0.000004102 0.000000270 38 C : 0.000059460 0.000012608 0.000000633 39 C : 0.000121389 -0.000096983 -0.000001183 40 C : -0.000036578 0.000002526 -0.000001376 41 C : 0.000026649 0.000016631 -0.000000304 42 C : -0.000003181 -0.000007777 0.000000090 43 C : 0.000085135 -0.000016877 0.000000520 44 C : -0.000047306 -0.000056204 -0.000001226 45 C : 0.000050887 0.000005062 -0.000001173 46 C : -0.000022507 0.000053462 -0.000000892 47 C : 0.000124001 0.000035991 0.000001103 48 C : -0.000081703 -0.000069361 -0.000000952 49 C : 0.000143958 0.000044790 -0.000000911 50 C : -0.000043285 0.000053621 0.000000125 51 C : -0.000054980 -0.000094643 -0.000000662 52 C : -0.000022076 0.000152801 0.000000390 53 C : -0.000091938 -0.000024051 0.000000510 54 C : -0.000007271 0.000024602 -0.000001028 55 C : 0.000052945 0.000017053 -0.000001180 56 C : -0.000112700 -0.000097887 -0.000000486 57 C : -0.000058075 0.000014817 0.000001103 58 C : -0.000076394 0.000003513 -0.000000131 59 C : -0.000058336 -0.000002420 -0.000000677 60 C : -0.000059803 0.000070372 -0.000000219 61 C : 0.000099916 -0.000012105 -0.000000506 62 C : -0.000091348 0.000020022 -0.000000276 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000001245 -0.0000001683 0.0000042046 Norm of the Cartesian gradient ... 0.0006657920 RMS gradient ... 0.0000488182 MAX gradient ... 0.0001528006 ------- TIMINGS ------- Total SCF gradient time .... 1.324 sec Densities .... 0.043 sec ( 3.3%) One electron gradient .... 0.087 sec ( 6.6%) RI-J Coulomb gradient .... 0.401 sec ( 30.3%) XC gradient .... 0.669 sec ( 50.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420581921 Eh Current gradient norm .... 0.000665792 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 .... 0.999932213 Lowest eigenvalues of augmented Hessian: -0.000000650 0.000257807 0.003588104 0.008733645 0.009981378 Length of the computed step .... 0.011644188 The final length of the internal step .... 0.011644188 Converting the step to Cartesian space: Initial RMS(Int)= 0.0008016189 Transforming coordinates: Iter 0: RMS(Cart)= 0.0028234387 RMS(Int)= 0.0008016489 Iter 5: RMS(Cart)= 0.0000002419 RMS(Int)= 0.0000000232 done Storing new coordinates .... done The predicted energy change is .... -0.000000325 Previously predicted energy change .... -0.000000692 Actually observed energy change .... -0.000000909 Ratio of predicted to observed change .... 1.313549694 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000009088 0.0000050000 YES RMS gradient 0.0000300044 0.0001000000 YES MAX gradient 0.0001136934 0.0003000000 YES RMS step 0.0008016189 0.0020000000 YES MAX step 0.0052658135 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0028 Max(Angles) 0.02 Max(Dihed) 0.02 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 3,C 0) 11.0889 -0.000003 0.0000 11.0890 2. B(C 6,C 0) 19.9343 0.000001 0.0007 19.9350 3. B(C 6,C 3) 11.0955 0.000005 0.0004 11.0958 4. B(C 9,C 3) 19.9394 0.000004 0.0005 19.9398 5. B(C 9,C 6) 11.0899 0.000003 -0.0003 11.0896 6. B(C 9,C 0) 24.7402 -0.000003 0.0014 24.7416 7. B(C 20,C 0) 1.2761 -0.000022 0.0000 1.2762 8. B(C 21,C 19) 1.2762 -0.000006 0.0000 1.2762 9. B(C 22,C 18) 1.2748 0.000016 -0.0000 1.2748 10. B(C 23,C 3) 19.8814 -0.000000 -0.0011 19.8804 11. B(C 23,C 6) 24.6501 0.000003 -0.0013 24.6488 12. B(C 23,C 17) 1.2762 -0.000001 -0.0000 1.2762 13. B(C 23,C 9) 24.4268 -0.000004 -0.0005 24.4263 14. B(C 23,C 0) 11.0840 0.000001 0.0001 11.0841 15. B(C 24,C 16) 1.2748 0.000003 -0.0000 1.2748 16. B(C 25,C 15) 1.2761 -0.000005 0.0000 1.2762 17. B(C 26,C 23) 11.0952 0.000006 -0.0003 11.0949 18. B(C 26,C 0) 19.9012 0.000001 0.0021 19.9033 19. B(C 26,C 3) 24.5968 -0.000002 0.0019 24.5987 20. B(C 26,C 6) 24.3046 -0.000005 0.0021 24.3066 21. B(C 26,C 14) 1.2748 0.000009 -0.0001 1.2747 22. B(C 26,C 9) 19.0931 -0.000015 0.0028 19.0959 23. B(C 27,C 13) 1.2762 -0.000016 0.0001 1.2762 24. B(C 28,C 12) 1.2747 -0.000033 0.0000 1.2748 25. B(C 29,C 23) 19.9581 0.000007 -0.0028 19.9553 26. B(C 29,C 3) 24.3684 -0.000007 -0.0012 24.3672 27. B(C 29,C 11) 1.2761 0.000017 0.0000 1.2762 28. B(C 29,C 26) 11.0928 0.000004 0.0001 11.0929 29. B(C 29,C 0) 24.7170 -0.000002 -0.0007 24.7163 30. B(C 29,C 9) 9.9234 -0.000024 0.0008 9.9242 31. B(C 29,C 6) 19.0751 -0.000014 -0.0008 19.0743 32. B(C 30,C 10) 1.2747 0.000017 0.0001 1.2748 33. B(C 31,C 9) 1.2748 0.000029 -0.0000 1.2747 34. B(C 32,C 8) 1.2762 0.000000 0.0000 1.2762 35. B(C 33,C 7) 1.2748 0.000017 -0.0000 1.2747 36. B(C 34,C 6) 1.2762 -0.000018 0.0000 1.2762 37. B(C 35,C 5) 1.2747 0.000007 -0.0000 1.2747 38. B(C 36,C 4) 1.2761 -0.000058 0.0000 1.2762 39. B(C 37,C 3) 1.2748 0.000014 -0.0000 1.2747 40. B(C 38,C 2) 1.2761 -0.000089 0.0001 1.2762 41. B(C 39,C 1) 1.2748 0.000021 -0.0000 1.2747 42. B(C 40,C 39) 1.2762 -0.000003 0.0001 1.2763 43. B(C 40,C 2) 1.2748 0.000002 -0.0000 1.2747 44. B(C 41,C 20) 1.2748 -0.000013 -0.0000 1.2747 45. B(C 41,C 1) 1.2762 -0.000006 0.0000 1.2762 46. B(C 42,C 0) 1.2748 0.000011 -0.0000 1.2747 47. B(C 43,C 22) 1.2762 -0.000068 0.0000 1.2762 48. B(C 43,C 19) 1.2747 0.000001 0.0000 1.2747 49. B(C 44,C 23) 1.2748 0.000024 0.0000 1.2748 50. B(C 44,C 18) 1.2762 -0.000009 0.0000 1.2762 51. B(C 45,C 24) 1.2761 -0.000031 0.0000 1.2761 52. B(C 45,C 17) 1.2748 -0.000046 0.0000 1.2748 53. B(C 46,C 25) 1.2748 0.000110 -0.0001 1.2747 54. B(C 46,C 16) 1.2762 -0.000020 0.0001 1.2762 55. B(C 47,C 26) 1.2761 -0.000072 0.0001 1.2762 56. B(C 47,C 15) 1.2748 0.000012 -0.0001 1.2747 57. B(C 48,C 27) 1.2748 0.000114 -0.0002 1.2746 58. B(C 48,C 14) 1.2761 -0.000016 0.0001 1.2762 59. B(C 49,C 28) 1.2761 -0.000049 0.0000 1.2761 60. B(C 49,C 13) 1.2748 0.000016 -0.0000 1.2747 61. B(C 50,C 29) 1.2748 0.000047 0.0000 1.2748 62. B(C 50,C 12) 1.2762 0.000011 -0.0000 1.2762 63. B(C 51,C 30) 1.2761 -0.000085 0.0001 1.2762 64. B(C 51,C 11) 1.2748 0.000063 -0.0000 1.2748 65. B(C 52,C 10) 1.2762 0.000017 0.0000 1.2762 66. B(C 53,C 32) 1.2747 -0.000040 -0.0000 1.2747 67. B(C 53,C 9) 1.2761 -0.000019 0.0000 1.2762 68. B(C 54,C 33) 1.2762 -0.000027 0.0001 1.2762 69. B(C 54,C 8) 1.2748 0.000018 -0.0000 1.2747 70. B(C 55,C 34) 1.2747 0.000047 -0.0001 1.2747 71. B(C 55,C 7) 1.2761 -0.000101 0.0001 1.2762 72. B(C 56,C 35) 1.2762 0.000064 -0.0001 1.2761 73. B(C 56,C 6) 1.2748 0.000015 -0.0000 1.2748 74. B(C 57,C 36) 1.2748 0.000019 -0.0000 1.2748 75. B(C 57,C 5) 1.2761 -0.000057 0.0000 1.2762 76. B(C 58,C 37) 1.2762 0.000066 -0.0001 1.2761 77. B(C 58,C 4) 1.2747 0.000010 -0.0000 1.2747 78. B(C 59,C 38) 1.2748 0.000066 -0.0001 1.2747 79. B(C 59,C 3) 1.2762 -0.000022 0.0000 1.2762 80. B(C 60,C 52) 1.2747 0.000033 0.0000 1.2748 81. B(C 60,C 31) 1.2762 0.000045 0.0000 1.2762 82. B(C 61,C 42) 1.2762 -0.000013 0.0000 1.2762 83. B(C 61,C 21) 1.2748 0.000007 -0.0000 1.2747 84. A(C 20,C 0,C 42) 174.19 0.000015 -0.01 174.18 85. L(C 39,C 1,C 41,C 20, 1) 174.16 0.000007 -0.00 174.16 86. L(C 39,C 1,C 41,C 20, 2) 180.00 -0.000000 -0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 0.000000 -0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.21 0.000014 -0.00 174.21 89. A(C 37,C 3,C 59) 174.26 0.000020 -0.01 174.25 90. A(C 36,C 4,C 58) 174.23 0.000002 0.00 174.24 91. A(C 35,C 5,C 57) 174.24 0.000002 0.01 174.24 92. A(C 34,C 6,C 56) 174.26 0.000010 -0.00 174.26 93. L(C 33,C 7,C 55,C 54, 2) 180.00 -0.000000 0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.21 0.000008 -0.00 174.21 95. L(C 32,C 8,C 54,C 53, 2) 180.00 -0.000000 0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.15 0.000003 -0.00 174.15 97. A(C 31,C 9,C 53) 174.21 0.000018 -0.01 174.20 98. A(C 30,C 10,C 52) 174.14 0.000001 0.01 174.14 99. L(C 29,C 11,C 51,C 30, 1) 174.06 -0.000078 0.02 174.09 100. L(C 29,C 11,C 51,C 30, 2) 180.00 -0.000000 -0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.31 0.000092 -0.02 174.29 102. L(C 28,C 12,C 50,C 29, 2) 180.00 0.000000 -0.00 180.00 103. A(C 27,C 13,C 49) 174.21 -0.000026 0.01 174.22 104. A(C 26,C 14,C 48) 174.16 -0.000071 0.01 174.17 105. A(C 25,C 15,C 47) 174.26 0.000004 -0.00 174.26 106. A(C 24,C 16,C 46) 174.23 -0.000010 0.00 174.23 107. L(C 23,C 17,C 45,C 44, 1) 174.14 -0.000031 0.01 174.16 108. L(C 23,C 17,C 45,C 44, 2) 180.00 -0.000000 0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 174.18 0.000021 0.00 174.19 110. L(C 22,C 18,C 44,C 43, 2) 180.00 -0.000000 0.00 180.00 111. A(C 21,C 19,C 43) 174.18 0.000026 -0.01 174.17 112. L(C 0,C 20,C 41,C 1, 1) 174.15 -0.000010 -0.00 174.15 113. L(C 0,C 20,C 41,C 1, 2) 180.00 0.000000 0.00 180.00 114. A(C 19,C 21,C 61) 174.09 -0.000051 0.01 174.10 115. A(C 18,C 22,C 43) 174.14 -0.000013 0.00 174.14 116. A(C 17,C 23,C 44) 174.18 0.000006 0.01 174.19 117. A(C 16,C 24,C 45) 174.19 -0.000024 0.01 174.19 118. L(C 15,C 25,C 46,C 47, 2) 180.00 0.000001 -0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 174.28 0.000047 -0.02 174.26 120. L(C 14,C 26,C 47,C 48, 2) 180.00 -0.000000 -0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.37 0.000060 -0.02 174.35 122. L(C 13,C 27,C 48,C 49, 2) 180.00 -0.000001 0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.19 -0.000022 -0.00 174.19 124. A(C 12,C 28,C 49) 174.16 -0.000042 0.01 174.16 125. A(C 11,C 29,C 50) 174.29 0.000086 -0.01 174.28 126. L(C 10,C 30,C 51,C 11, 2) 180.00 0.000000 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.12 0.000004 0.00 174.13 128. A(C 9,C 31,C 60) 174.07 -0.000055 0.01 174.07 129. A(C 8,C 32,C 53) 174.20 0.000029 -0.01 174.19 130. A(C 7,C 33,C 54) 174.15 -0.000015 0.01 174.16 131. A(C 6,C 34,C 55) 174.22 -0.000012 0.00 174.22 132. L(C 5,C 35,C 56,C 57, 2) 180.00 0.000001 -0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.26 0.000017 0.00 174.26 134. L(C 4,C 36,C 57,C 58, 2) 180.00 -0.000000 -0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.24 -0.000021 0.01 174.25 136. L(C 3,C 37,C 58,C 59, 2) 180.00 -0.000000 0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.19 -0.000015 -0.00 174.19 138. A(C 2,C 38,C 59) 174.21 -0.000002 -0.00 174.21 139. A(C 1,C 39,C 40) 174.19 0.000032 -0.01 174.18 140. A(C 2,C 40,C 39) 174.15 -0.000015 0.01 174.16 141. A(C 1,C 41,C 20) 174.18 0.000005 -0.00 174.17 142. A(C 0,C 42,C 61) 174.08 -0.000067 0.01 174.09 143. L(C 19,C 43,C 22,C 18, 2) 180.00 -0.000000 0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.19 0.000037 -0.00 174.19 145. A(C 18,C 44,C 23) 174.11 -0.000032 0.01 174.12 146. A(C 17,C 45,C 24) 174.24 0.000036 -0.00 174.24 147. L(C 16,C 46,C 25,C 24, 2) 180.00 0.000001 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.22 0.000014 -0.01 174.21 149. L(C 15,C 47,C 26,C 25, 1) 174.22 -0.000050 0.00 174.22 150. L(C 15,C 47,C 26,C 25, 2) 180.00 0.000001 -0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 0.000000 -0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.32 0.000055 -0.01 174.31 153. A(C 13,C 49,C 28) 174.24 -0.000008 0.01 174.25 154. A(C 12,C 50,C 29) 174.11 -0.000032 0.01 174.12 155. A(C 11,C 51,C 30) 174.18 0.000010 0.00 174.18 156. A(C 10,C 52,C 60) 174.03 -0.000081 0.02 174.05 157. L(C 9,C 53,C 32,C 8, 2) 180.00 -0.000000 0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.16 0.000003 -0.00 174.16 159. A(C 8,C 54,C 33) 174.20 0.000034 -0.01 174.19 160. A(C 7,C 55,C 34) 174.22 0.000006 -0.00 174.22 161. L(C 6,C 56,C 35,C 34, 2) 180.00 0.000001 0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 174.20 -0.000023 0.00 174.20 163. L(C 5,C 57,C 36,C 35, 2) 180.00 0.000001 -0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.25 -0.000021 0.01 174.25 165. L(C 4,C 58,C 37,C 36, 2) 180.00 0.000000 -0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.26 0.000019 -0.00 174.26 167. A(C 3,C 59,C 38) 174.20 -0.000023 0.00 174.20 168. L(C 31,C 60,C 52,C 9, 2) 180.00 0.000001 -0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.18 0.000057 -0.01 174.17 170. L(C 21,C 61,C 42,C 19, 2) 180.00 0.000001 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.20 0.000051 -0.01 174.18 172. D(C 35,C 5,C 4,C 58) 0.01 -0.000003 0.02 0.02 173. D(C 25,C 15,C 14,C 48) 0.02 -0.000001 0.01 0.03 174. D(C 61,C 21,C 19,C 43) -0.01 -0.000000 -0.00 -0.01 175. D(C 18,C 22,C 19,C 21) -0.01 -0.000002 -0.00 -0.02 176. D(C 45,C 24,C 16,C 46) -0.01 -0.000004 0.01 -0.00 177. D(C 15,C 25,C 16,C 24) -0.01 -0.000003 0.01 -0.00 178. D(C 13,C 27,C 14,C 26) 0.01 0.000000 0.00 0.02 179. D(C 60,C 31,C 9,C 53) -0.00 -0.000000 -0.00 -0.01 180. D(C 8,C 32,C 9,C 31) -0.01 -0.000001 -0.00 -0.02 181. D(C 55,C 34,C 6,C 56) -0.00 -0.000003 0.00 0.00 182. D(C 5,C 35,C 6,C 34) -0.01 -0.000003 0.01 -0.00 183. D(C 3,C 37,C 4,C 36) 0.01 -0.000000 0.00 0.01 184. D(C 2,C 40,C 39,C 1) -0.00 0.000004 -0.00 -0.00 185. D(C 39,C 40,C 38,C 59) 0.01 0.000004 -0.00 0.01 186. D(C 1,C 41,C 0,C 42) 0.01 0.000005 -0.02 -0.01 187. D(C 20,C 41,C 39,C 40) 0.02 0.000006 -0.02 0.00 188. D(C 0,C 42,C 21,C 19) -0.00 0.000002 -0.01 -0.02 189. D(C 61,C 42,C 0,C 20) -0.00 0.000002 -0.01 -0.01 190. D(C 18,C 44,C 23,C 17) 0.00 -0.000003 0.00 0.00 191. D(C 23,C 44,C 22,C 43) -0.02 -0.000005 0.01 -0.01 192. D(C 17,C 45,C 24,C 16) 0.00 -0.000004 0.00 0.00 193. D(C 24,C 45,C 23,C 44) -0.01 -0.000006 0.02 0.00 194. D(C 16,C 46,C 15,C 47) -0.01 -0.000002 0.01 -0.00 195. D(C 14,C 48,C 13,C 49) 0.01 0.000001 0.00 0.01 196. D(C 13,C 49,C 28,C 12) -0.00 0.000002 0.00 0.00 197. D(C 28,C 49,C 13,C 27) 0.00 0.000002 0.00 0.01 198. D(C 12,C 50,C 29,C 11) -0.00 0.000003 0.00 -0.00 199. D(C 29,C 50,C 28,C 49) 0.01 0.000004 0.00 0.01 200. D(C 30,C 51,C 29,C 50) 0.03 0.000006 -0.02 0.01 201. D(C 11,C 51,C 10,C 52) 0.00 0.000004 -0.02 -0.02 202. D(C 60,C 52,C 10,C 30) -0.00 0.000002 -0.01 -0.01 203. D(C 10,C 52,C 31,C 9) -0.01 0.000002 -0.01 -0.02 204. D(C 8,C 54,C 33,C 7) 0.00 -0.000003 0.00 0.00 205. D(C 33,C 54,C 32,C 53) -0.02 -0.000004 0.01 -0.01 206. D(C 7,C 55,C 34,C 6) 0.00 -0.000003 0.00 0.00 207. D(C 34,C 55,C 33,C 54) -0.00 -0.000005 0.02 0.01 208. D(C 6,C 56,C 5,C 57) -0.01 -0.000002 0.01 -0.00 209. D(C 4,C 58,C 3,C 59) 0.01 0.000000 0.00 0.01 210. D(C 3,C 59,C 38,C 2) -0.00 0.000002 0.00 -0.00 211. D(C 38,C 59,C 3,C 37) 0.00 0.000001 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.195 %) Internal coordinates : 0.000 s ( 0.504 %) B/P matrices and projection : 0.007 s (49.567 %) Hessian update/contruction : 0.001 s ( 5.454 %) Making the step : 0.004 s (25.972 %) Converting the step to Cartesian: 0.001 s ( 4.124 %) Storing new data : 0.000 s ( 0.296 %) Checking convergence : 0.000 s ( 0.692 %) Final printing : 0.002 s (13.184 %) Total time : 0.015 s Time for energy+gradient : 90.159 s Time for complete geometry iter : 101.828 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 26 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.369553 2.533483 0.002073 C 11.034913 6.106208 0.003263 C 8.688366 9.111054 0.003239 C 5.548627 11.276482 0.002117 C 1.907643 12.407723 0.000309 C -1.906608 12.406528 -0.001623 C -5.547194 11.273884 -0.002948 C -8.687306 9.108902 -0.003426 C -11.035130 6.105067 -0.002694 C -12.372051 2.533140 -0.000856 C -12.375188 -2.535079 0.002154 C -11.037833 -6.105295 0.003503 C -8.686699 -9.108554 0.003445 C -5.548292 -11.273354 0.002210 C -1.905830 -12.405091 0.000232 C 1.907150 -12.405577 -0.001827 C 5.550209 -11.275907 -0.003095 C 8.689993 -9.112984 -0.003372 C 11.037109 -6.106839 -0.002495 C 12.370043 -2.534997 -0.000671 C 12.046924 3.768178 0.002600 C 12.565433 -1.273830 0.000045 C 11.602091 -4.964126 -0.001973 C 9.573576 -8.192162 -0.003214 C 6.667600 -10.662359 -0.003300 C 3.157838 -12.151700 -0.002357 C -0.637420 -12.531722 -0.000481 C -4.373817 -11.772717 0.001611 C -7.716025 -9.934903 0.003139 C -10.356244 -7.184211 0.003625 C -12.052123 -3.768211 0.002762 C -12.568959 1.273706 -0.000102 C -11.601350 4.961331 -0.002186 C -9.570278 8.189514 -0.003330 C -6.665505 10.658997 -0.003212 C -3.155647 12.151850 -0.002149 C 0.637866 12.535137 -0.000352 C 4.375620 11.775520 0.001574 C 7.716296 9.937968 0.002956 C 10.356382 7.185323 0.003390 C 9.571000 8.191333 0.003384 C 11.600698 4.962258 0.002998 C 12.565147 1.273839 0.001452 C 12.047922 -3.768331 -0.001363 C 10.358500 -7.187644 -0.002922 C 7.718317 -9.938153 -0.003395 C 4.375446 -11.774550 -0.002777 C 0.638792 -12.532841 -0.001200 C -3.156311 -12.150063 0.000934 C -6.665204 -10.658971 0.002725 C -9.571326 -8.188751 0.003609 C -11.604055 -4.963187 0.003213 C -12.570982 -1.273981 0.001446 C -12.048421 3.767581 -0.001573 C -10.356039 7.183836 -0.003087 C -7.714942 9.935467 -0.003375 C -4.374301 11.773195 -0.002591 C -0.636910 12.534727 -0.001021 C 3.156812 12.153695 0.000954 C 6.666998 10.661700 0.002581 C -12.634876 -0.000818 0.000668 C 12.629998 -0.000719 0.000754 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.375068 4.787589 0.003918 1 C 6.0000 0 12.011 20.852963 11.539061 0.006166 2 C 6.0000 0 12.011 16.418633 17.217396 0.006122 3 C 6.0000 0 12.011 10.485386 21.309462 0.004000 4 C 6.0000 0 12.011 3.604923 23.447199 0.000584 5 C 6.0000 0 12.011 -3.602967 23.444941 -0.003067 6 C 6.0000 0 12.011 -10.482677 21.304553 -0.005570 7 C 6.0000 0 12.011 -16.416629 17.213330 -0.006475 8 C 6.0000 0 12.011 -20.853374 11.536905 -0.005090 9 C 6.0000 0 12.011 -23.379788 4.786941 -0.001618 10 C 6.0000 0 12.011 -23.385717 -4.790604 0.004070 11 C 6.0000 0 12.011 -20.858481 -11.537336 0.006620 12 C 6.0000 0 12.011 -16.415482 -17.212673 0.006511 13 C 6.0000 0 12.011 -10.484752 -21.303552 0.004176 14 C 6.0000 0 12.011 -3.601496 -23.442224 0.000439 15 C 6.0000 0 12.011 3.603991 -23.443143 -0.003453 16 C 6.0000 0 12.011 10.488374 -21.308376 -0.005848 17 C 6.0000 0 12.011 16.421707 -17.221044 -0.006373 18 C 6.0000 0 12.011 20.857114 -11.540253 -0.004714 19 C 6.0000 0 12.011 23.375994 -4.790450 -0.001267 20 C 6.0000 0 12.011 22.765388 7.120824 0.004914 21 C 6.0000 0 12.011 23.745227 -2.407189 0.000084 22 C 6.0000 0 12.011 21.924774 -9.380838 -0.003729 23 C 6.0000 0 12.011 18.091436 -15.480943 -0.006073 24 C 6.0000 0 12.011 12.599938 -20.148939 -0.006236 25 C 6.0000 0 12.011 5.967449 -22.963385 -0.004453 26 C 6.0000 0 12.011 -1.204549 -23.681523 -0.000909 27 C 6.0000 0 12.011 -8.265316 -22.247211 0.003045 28 C 6.0000 0 12.011 -14.581173 -18.774245 0.005932 29 C 6.0000 0 12.011 -19.570466 -13.576191 0.006850 30 C 6.0000 0 12.011 -22.775212 -7.120888 0.005219 31 C 6.0000 0 12.011 -23.751889 2.406955 -0.000193 32 C 6.0000 0 12.011 -21.923374 9.375557 -0.004131 33 C 6.0000 0 12.011 -18.085204 15.475939 -0.006294 34 C 6.0000 0 12.011 -12.595978 20.142585 -0.006070 35 C 6.0000 0 12.011 -5.963308 22.963669 -0.004061 36 C 6.0000 0 12.011 1.205392 23.687976 -0.000666 37 C 6.0000 0 12.011 8.268724 22.252509 0.002974 38 C 6.0000 0 12.011 14.581685 18.780038 0.005586 39 C 6.0000 0 12.011 19.570726 13.578293 0.006406 40 C 6.0000 0 12.011 18.086569 15.479376 0.006395 41 C 6.0000 0 12.011 21.922142 9.377308 0.005666 42 C 6.0000 0 12.011 23.744686 2.407207 0.002744 43 C 6.0000 0 12.011 22.767272 -7.121114 -0.002576 44 C 6.0000 0 12.011 19.574728 -13.582678 -0.005523 45 C 6.0000 0 12.011 14.585505 -18.780388 -0.006415 46 C 6.0000 0 12.011 8.268396 -22.250676 -0.005248 47 C 6.0000 0 12.011 1.207142 -23.683637 -0.002267 48 C 6.0000 0 12.011 -5.964563 -22.960291 0.001765 49 C 6.0000 0 12.011 -12.595410 -20.142537 0.005149 50 C 6.0000 0 12.011 -18.087184 -15.474497 0.006820 51 C 6.0000 0 12.011 -21.928485 -9.379064 0.006072 52 C 6.0000 0 12.011 -23.755713 -2.407476 0.002732 53 C 6.0000 0 12.011 -22.768217 7.119697 -0.002972 54 C 6.0000 0 12.011 -19.570078 13.575483 -0.005833 55 C 6.0000 0 12.011 -14.579127 18.775312 -0.006377 56 C 6.0000 0 12.011 -8.266231 22.248113 -0.004896 57 C 6.0000 0 12.011 -1.203585 23.687202 -0.001929 58 C 6.0000 0 12.011 5.965509 22.967155 0.001803 59 C 6.0000 0 12.011 12.598800 20.147692 0.004878 60 C 6.0000 0 12.011 -23.876456 -0.001545 0.001262 61 C 6.0000 0 12.011 23.867237 -0.001360 0.001424 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.813873668849 0.00000000 0.00000000 C 2 1 0 3.812528931523 162.49682882 0.00000000 C 3 2 1 3.814058241128 162.58042829 0.00000000 C 4 3 2 3.812673243705 162.66642502 0.00000000 C 5 4 3 3.814251691072 162.72221429 0.00000000 C 6 5 4 3.812709087560 162.73619227 0.02817929 C 7 6 5 3.814111977625 162.69703841 0.00000000 C 8 7 6 3.812519508846 162.59620330 0.00000000 C 9 8 7 3.813924469055 162.50864051 0.00000000 C 10 9 8 5.068220797374 159.51532467 359.97237396 C 11 10 9 3.812475590254 159.42924693 359.95483580 C 12 11 10 3.814104712977 162.47926128 359.97569881 C 13 12 11 3.812605199919 162.65300046 0.00000000 C 14 13 12 3.814231292391 162.66335309 0.00000000 C 15 14 13 3.812980387605 162.74695187 0.02417103 C 16 15 14 3.814188176041 162.76463506 0.03501113 C 17 16 15 3.812674109298 162.66601532 0.00000000 C 18 17 16 3.813903572816 162.54377103 0.00000000 C 19 18 17 3.812449542841 162.48273188 0.00000000 C 1 2 3 1.276151011725 5.83977086 179.99998047 C 20 19 18 1.276213433392 168.34220805 0.00000000 C 19 18 17 1.274754302616 168.32701907 0.00000000 C 18 17 16 1.276177854778 168.37973524 0.00000000 C 17 16 15 1.274756400645 168.45734000 0.00000000 C 16 15 14 1.276195063308 168.51813334 0.03247315 C 15 14 13 1.274715476599 168.44087473 0.00000000 C 14 13 12 1.276226823837 168.43721902 0.00000000 C 13 12 11 1.274778482769 168.46421521 0.00000000 C 12 11 10 1.276174699151 168.25324669 359.97219312 C 11 10 9 1.274750163794 165.28370582 359.96576452 C 10 9 8 1.274734863980 168.36588988 0.00000000 C 9 8 7 1.276219598880 168.32673327 0.00000000 C 8 7 6 1.274720967775 168.42721990 0.00000000 C 7 6 5 1.276207352878 168.47820765 0.00000000 C 6 5 4 1.274738930922 168.49336624 0.02592815 C 5 4 3 1.276153693485 168.47023180 0.00000000 C 4 3 2 1.274749208955 168.45320097 0.00000000 C 3 2 1 1.276209055217 168.37394449 0.00000000 C 2 1 21 1.274713159833 168.32280637 179.99955513 C 3 2 1 1.274726542949 5.83418226 179.99994899 C 21 1 22 1.274733005910 174.15342346 0.00000000 C 1 2 3 1.274739148618 168.34235216 0.00000000 C 20 19 18 1.274706286677 5.82699241 179.99486524 C 24 18 25 1.274819206032 174.18613446 0.00000000 C 18 17 16 1.274778277550 5.77662637 180.00081616 C 26 16 27 1.274681328604 174.26439591 0.00000000 C 16 15 14 1.274727048296 5.73706000 180.02529607 C 28 14 29 1.274641706470 174.18571271 0.00000000 C 14 13 12 1.274738678615 5.78301948 180.01019397 C 30 12 31 1.274832443195 174.27897951 0.00000000 C 12 11 10 1.274762576904 5.83549556 179.97265722 C 11 10 9 1.276206011248 8.86054982 179.97599093 C 33 9 34 1.274720483173 174.19319944 0.00000000 C 9 8 7 1.274718732953 5.82087441 180.00712061 C 35 7 36 1.274681790109 174.21938593 0.00000000 C 7 6 5 1.274750589391 5.77812436 180.00375042 C 37 5 38 1.274776278517 174.25151934 0.00000000 C 5 4 3 1.274736178892 5.76504782 180.01079636 C 39 3 41 1.274681550524 174.20823124 0.00000000 C 53 11 31 1.274766069963 174.04793449 0.00000000 C 22 20 44 1.274746409758 174.09654544 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.207176743498 0.00000000 0.00000000 C 2 1 0 7.204635558231 162.49682882 0.00000000 C 3 2 1 7.207525534557 162.58042829 0.00000000 C 4 3 2 7.204908268731 162.66642502 0.00000000 C 5 4 3 7.207891101973 162.72221429 0.00000000 C 6 5 4 7.204976003802 162.73619227 0.02817929 C 7 6 5 7.207627081820 162.69703841 0.00000000 C 8 7 6 7.204617751951 162.59620330 0.00000000 C 9 8 7 7.207272741975 162.50864051 0.00000000 C 10 9 8 9.577549293280 159.51532467 359.97237396 C 11 10 9 7.204534757840 159.42924693 359.95483580 C 12 11 10 7.207613353626 162.47926128 359.97569881 C 13 12 11 7.204779684611 162.65300046 0.00000000 C 14 13 12 7.207852554052 162.66335309 0.00000000 C 15 14 13 7.205488686586 162.74695187 0.02417103 C 16 15 14 7.207771075958 162.76463506 0.03501113 C 17 16 15 7.204909904465 162.66601532 0.00000000 C 18 17 16 7.207233253806 162.54377103 0.00000000 C 19 18 17 7.204485535364 162.48273188 0.00000000 C 1 2 3 2.411575917687 5.83977086 179.99998047 C 20 19 18 2.411693877543 168.34220805 0.00000000 C 19 18 17 2.408936519981 168.32701907 0.00000000 C 18 17 16 2.411626643706 168.37973524 0.00000000 C 17 16 15 2.408940484682 168.45734000 0.00000000 C 16 15 14 2.411659163115 168.51813334 0.03247315 C 15 14 13 2.408863149443 168.44087473 0.00000000 C 14 13 12 2.411719181816 168.43721902 0.00000000 C 13 12 11 2.408982213850 168.46421521 0.00000000 C 12 11 10 2.411620680435 168.25324669 359.97219312 C 11 10 9 2.408928698742 165.28370582 359.96576452 C 10 9 8 2.408899786284 168.36588988 0.00000000 C 9 8 7 2.411705528627 168.32673327 0.00000000 C 8 7 6 2.408873526261 168.42721990 0.00000000 C 7 6 5 2.411682387036 168.47820765 0.00000000 C 6 5 4 2.408907471690 168.49336624 0.02592815 C 5 4 3 2.411580985479 168.47023180 0.00000000 C 4 3 2 2.408926894358 168.45320097 0.00000000 C 3 2 1 2.411685603990 168.37394449 0.00000000 C 2 1 21 2.408858771390 168.32280637 179.99955513 C 3 2 1 2.408884061814 5.83418226 179.99994899 C 21 1 22 2.408896275041 174.15342346 0.00000000 C 1 2 3 2.408907883075 168.34235216 0.00000000 C 20 19 18 2.408845783007 5.82699241 179.99486524 C 24 18 25 2.409059169663 174.18613446 0.00000000 C 18 17 16 2.408981826042 5.77662637 180.00081616 C 26 16 27 2.408798619084 174.26439591 0.00000000 C 16 15 14 2.408885016781 5.73706000 180.02529607 C 28 14 29 2.408723744103 174.18571271 0.00000000 C 14 13 12 2.408906994899 5.78301948 180.01019397 C 30 12 31 2.409084184276 174.27897951 0.00000000 C 12 11 10 2.408952156120 5.83549556 179.97265722 C 11 10 9 2.411679851724 8.86054982 179.97599093 C 33 9 34 2.408872610496 174.19319944 0.00000000 C 9 8 7 2.408869303059 5.82087441 180.00712061 C 35 7 36 2.408799491202 174.21938593 0.00000000 C 7 6 5 2.408929503003 5.77812436 180.00375042 C 37 5 38 2.408978048416 174.25151934 0.00000000 C 5 4 3 2.408902271107 5.76504782 180.01079636 C 39 3 41 2.408799038453 174.20823124 0.00000000 C 53 11 31 2.408958757045 174.04793449 0.00000000 C 22 20 44 2.408921604642 174.09654544 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69502 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.497061911066 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.628e-10 Time for diagonalization ... 0.180 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.226 sec Total time needed ... 0.428 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 ... 1.0000e-11 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 ... 375882 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 (C62.en.tmp) **** Finished Guess after 11.2 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.4000873501427122 0.00e+00 1.06e-04 2.46e-04 9.19e-05 2.6 *** Restarting incremental Fock matrix formation *** 2 -2360.4001160817078926 -2.87e-05 2.56e-05 6.98e-05 9.20e-05 1.6 3 -2360.4001165248164398 -4.43e-07 2.07e-05 9.75e-05 1.47e-05 1.5 4 -2360.4001164027649793 1.22e-07 1.16e-05 5.35e-05 3.35e-05 1.6 5 -2360.4001165915142337 -1.89e-07 9.79e-06 3.43e-05 8.08e-06 1.6 6 -2360.4001166088819446 -1.74e-08 5.28e-06 2.34e-05 1.73e-05 1.7 7 -2360.4001166375692264 -2.87e-08 4.37e-06 1.16e-05 3.14e-06 1.8 8 -2360.4001166527250462 -1.52e-08 3.55e-06 1.01e-05 3.95e-06 1.9 9 -2360.4001167222413642 -6.95e-08 7.18e-06 2.14e-05 1.41e-06 1.9 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40011667049475 Eh -64229.75255 eV Components: Nuclear Repulsion : 3936.49706191106634 Eh 107117.53080 eV Electronic Energy : -6296.89717858156109 Eh -171347.28336 eV One Electron Energy: -10993.93809408080051 Eh -299160.26455 eV Two Electron Energy: 4697.04091549923942 Eh 127812.98120 eV Virial components: Potential Energy : -4711.04654772607773 Eh -128194.09383 eV Kinetic Energy : 2350.64643105558298 Eh 63964.34127 eV Virial Ratio : 2.00414936312244 DFT components: N(Alpha) : 185.999999461576 electrons N(Beta) : 185.999999461576 electrons N(Total) : 371.999998923152 electrons E(X) : -321.814144988598 Eh E(C) : -12.136635137412 Eh E(XC) : -333.950780126009 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.9516e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1431e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.1826e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.2426e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4068e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.5975e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 28 sec Finished LeanSCF after 29.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 68.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 68.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023691513 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225750 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420582433539 ------------------------- -------------------- ************************************************************ * 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 : 0.000019209 0.000003987 0.000000014 2 C : 0.000017080 0.000009559 0.000000021 3 C : 0.000013357 0.000014178 0.000000019 4 C : 0.000008474 0.000017430 0.000000012 5 C : 0.000002894 0.000019103 0.000000002 6 C : -0.000002902 0.000019086 -0.000000010 7 C : -0.000008461 0.000017400 -0.000000015 8 C : -0.000013341 0.000014170 -0.000000021 9 C : -0.000017065 0.000009559 -0.000000019 10 C : -0.000019200 0.000004003 -0.000000008 11 C : -0.000019306 -0.000004009 0.000000015 12 C : -0.000017087 -0.000009595 0.000000024 13 C : -0.000013300 -0.000014125 0.000000020 14 C : -0.000008474 -0.000017434 0.000000013 15 C : -0.000002895 -0.000019087 0.000000001 16 C : 0.000002884 -0.000019065 -0.000000013 17 C : 0.000008465 -0.000017442 -0.000000017 18 C : 0.000013385 -0.000014214 -0.000000020 19 C : 0.000017097 -0.000009561 -0.000000016 20 C : 0.000019204 -0.000003978 -0.000000005 21 C : 0.000018689 0.000005916 0.000000018 22 C : 0.000019558 -0.000002008 -0.000000000 23 C : 0.000017989 -0.000007776 -0.000000013 24 C : 0.000014783 -0.000012805 -0.000000020 25 C : 0.000010203 -0.000016534 -0.000000018 26 C : 0.000004783 -0.000018707 -0.000000016 27 C : -0.000000965 -0.000019207 -0.000000003 28 C : -0.000006669 -0.000018187 0.000000010 29 C : -0.000011825 -0.000015413 0.000000018 30 C : -0.000015935 -0.000011209 0.000000023 31 C : -0.000018759 -0.000005958 0.000000021 32 C : -0.000019599 0.000002033 -0.000000003 33 C : -0.000017939 0.000007777 -0.000000016 34 C : -0.000014751 0.000012781 -0.000000021 35 C : -0.000010185 0.000016490 -0.000000016 36 C : -0.000004805 0.000018705 -0.000000012 37 C : 0.000000963 0.000019278 -0.000000002 38 C : 0.000006673 0.000018194 0.000000009 39 C : 0.000011837 0.000015425 0.000000016 40 C : 0.000016000 0.000011231 0.000000021 41 C : 0.000014764 0.000012783 0.000000020 42 C : 0.000017968 0.000007778 0.000000020 43 C : 0.000019567 0.000002010 0.000000010 44 C : 0.000018674 -0.000005904 -0.000000010 45 C : 0.000016049 -0.000011260 -0.000000019 46 C : 0.000011833 -0.000015439 -0.000000019 47 C : 0.000006659 -0.000018178 -0.000000016 48 C : 0.000000960 -0.000019249 -0.000000010 49 C : -0.000004789 -0.000018695 0.000000005 50 C : -0.000010193 -0.000016495 0.000000015 51 C : -0.000014720 -0.000012767 0.000000022 52 C : -0.000017994 -0.000007816 0.000000023 53 C : -0.000019665 -0.000002016 0.000000009 54 C : -0.000018665 0.000005923 -0.000000013 55 C : -0.000015985 0.000011229 -0.000000021 56 C : -0.000011817 0.000015407 -0.000000018 57 C : -0.000006668 0.000018163 -0.000000013 58 C : -0.000000975 0.000019272 -0.000000007 59 C : 0.000004802 0.000018731 0.000000006 60 C : 0.000010206 0.000016519 0.000000014 61 C : -0.000019718 0.000000015 0.000000002 62 C : 0.000019647 0.000000002 0.000000004 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 ... 0.0001534026 RMS gradient ... 0.0000112480 MAX gradient ... 0.0000197182 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000046411 0.000024227 -0.000000045 2 C : 0.000018433 -0.000012117 0.000000055 3 C : -0.000055351 0.000031293 0.000000996 4 C : 0.000031627 -0.000050165 0.000000227 5 C : -0.000080006 0.000005158 0.000000423 6 C : 0.000083214 0.000005181 -0.000000694 7 C : -0.000033140 -0.000048006 0.000000054 8 C : 0.000042140 0.000026638 -0.000000662 9 C : -0.000031981 -0.000007102 0.000000691 10 C : 0.000053075 0.000004787 0.000000934 11 C : -0.000001276 0.000123177 -0.000000281 12 C : -0.000059652 -0.000077752 0.000000583 13 C : -0.000000180 0.000117828 0.000000786 14 C : 0.000010146 -0.000007303 0.000000076 15 C : -0.000020427 -0.000082975 0.000000575 16 C : 0.000026857 0.000013838 -0.000000874 17 C : -0.000017102 -0.000003660 -0.000000092 18 C : 0.000064865 0.000012044 -0.000000326 19 C : -0.000047647 -0.000022955 0.000000778 20 C : -0.000006135 0.000071839 0.000000783 21 C : 0.000020464 -0.000016650 0.000000597 22 C : 0.000059736 -0.000059585 -0.000000029 23 C : 0.000052639 0.000044174 0.000000062 24 C : -0.000107657 -0.000090728 -0.000000341 25 C : 0.000076658 0.000018687 0.000000223 26 C : 0.000000471 0.000024009 0.000000096 27 C : 0.000036707 0.000090877 0.000001409 28 C : 0.000042872 -0.000051178 0.000000998 29 C : 0.000044500 -0.000113284 -0.000000718 30 C : 0.000005114 0.000191672 -0.000000783 31 C : 0.000012665 -0.000097813 0.000001137 32 C : -0.000071596 0.000024830 -0.000000223 33 C : 0.000013001 -0.000018559 0.000000057 34 C : -0.000000219 0.000037285 -0.000000439 35 C : 0.000015553 0.000026179 0.000000190 36 C : -0.000090937 -0.000046603 0.000000131 37 C : 0.000104276 0.000001071 0.000001070 38 C : -0.000087067 0.000061023 0.000000930 39 C : 0.000038285 -0.000030953 -0.000000975 40 C : 0.000020475 -0.000061747 -0.000000266 41 C : -0.000011874 0.000055065 0.000000344 42 C : -0.000009223 0.000004548 0.000000085 43 C : 0.000072658 -0.000014003 0.000001033 44 C : -0.000046027 -0.000077005 -0.000001368 45 C : 0.000107527 0.000088307 -0.000000798 46 C : -0.000095559 -0.000019241 0.000000290 47 C : -0.000016934 -0.000014790 0.000000230 48 C : -0.000032572 -0.000060187 -0.000001263 49 C : -0.000040268 0.000084443 -0.000001217 50 C : -0.000052214 0.000062742 0.000000086 51 C : 0.000045662 -0.000192504 0.000000216 52 C : 0.000019190 0.000028687 0.000000266 53 C : -0.000074374 -0.000083830 0.000000999 54 C : -0.000011953 0.000011365 -0.000001399 55 C : 0.000007587 -0.000031680 -0.000000692 56 C : -0.000037331 -0.000033816 0.000000552 57 C : 0.000092338 0.000063177 0.000000187 58 C : -0.000103651 0.000001024 -0.000000933 59 C : 0.000082540 -0.000043360 -0.000001054 60 C : -0.000013018 0.000032436 -0.000000101 61 C : 0.000079403 0.000034549 -0.000001440 62 C : -0.000078894 0.000047388 -0.000001133 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000001145 -0.0000002851 0.0000034129 Norm of the Cartesian gradient ... 0.0006544020 RMS gradient ... 0.0000479831 MAX gradient ... 0.0001925037 ------- TIMINGS ------- Total SCF gradient time .... 1.316 sec Densities .... 0.043 sec ( 3.3%) One electron gradient .... 0.086 sec ( 6.5%) RI-J Coulomb gradient .... 0.400 sec ( 30.4%) XC gradient .... 0.663 sec ( 50.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 85.4 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 .... 62 Number of internal coordinates .... 211 Current Energy .... -2360.420582434 Eh Current gradient norm .... 0.000654402 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 .... 0.999990022 Lowest eigenvalues of augmented Hessian: -0.000000551 0.000274216 0.003538251 0.008647740 0.009525514 Length of the computed step .... 0.004467243 The final length of the internal step .... 0.004467243 Converting the step to Cartesian space: Initial RMS(Int)= 0.0003075377 Transforming coordinates: Iter 0: RMS(Cart)= 0.0026845432 RMS(Int)= 0.0003076630 Iter 5: RMS(Cart)= 0.0000002491 RMS(Int)= 0.0000000263 done Storing new coordinates .... done The predicted energy change is .... -0.000000276 Previously predicted energy change .... -0.000000325 Actually observed energy change .... -0.000000512 Ratio of predicted to observed change .... 1.576669604 New trust radius .... 0.207407407 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000005122 0.0000050000 YES RMS gradient 0.0000290844 0.0001000000 YES MAX gradient 0.0001392634 0.0003000000 YES RMS step 0.0003075377 0.0020000000 YES MAX step 0.0019438229 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.04 Max(Dihed) 0.03 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0890 -0.000000 0.0003 11.0892 2. B(C 6,C 0) 19.9350 -0.000001 0.0002 19.9352 3. B(C 6,C 3) 11.0958 -0.000002 -0.0000 11.0958 4. B(C 9,C 3) 19.9398 0.000002 -0.0002 19.9396 5. B(C 9,C 6) 11.0896 0.000003 -0.0001 11.0895 6. B(C 9,C 0) 24.7416 0.000003 -0.0002 24.7414 7. B(C 20,C 0) 1.2762 -0.000025 0.0000 1.2762 8. B(C 21,C 19) 1.2762 -0.000025 0.0000 1.2762 9. B(C 22,C 18) 1.2748 0.000018 -0.0000 1.2747 10. B(C 23,C 3) 19.8804 0.000002 0.0002 19.8806 11. B(C 23,C 6) 24.6488 0.000000 0.0003 24.6491 12. B(C 23,C 17) 1.2762 -0.000026 0.0000 1.2762 13. B(C 23,C 9) 24.4263 0.000001 0.0000 24.4263 14. B(C 23,C 0) 11.0841 0.000004 -0.0001 11.0840 15. B(C 24,C 16) 1.2748 0.000017 -0.0000 1.2747 16. B(C 25,C 15) 1.2762 -0.000014 0.0000 1.2762 17. B(C 26,C 23) 11.0949 -0.000000 -0.0002 11.0947 18. B(C 26,C 0) 19.9033 0.000001 -0.0001 19.9032 19. B(C 26,C 3) 24.5987 -0.000003 0.0005 24.5992 20. B(C 26,C 6) 24.3066 -0.000004 0.0008 24.3074 21. B(C 26,C 14) 1.2747 0.000013 -0.0000 1.2747 22. B(C 26,C 9) 19.0959 -0.000005 0.0007 19.0965 23. B(C 27,C 13) 1.2762 0.000003 0.0001 1.2763 24. B(C 28,C 12) 1.2748 0.000044 0.0000 1.2748 25. B(C 29,C 23) 19.9553 0.000002 -0.0001 19.9552 26. B(C 29,C 3) 24.3672 -0.000004 0.0007 24.3679 27. B(C 29,C 11) 1.2762 -0.000001 0.0000 1.2762 28. B(C 29,C 26) 11.0929 0.000001 0.0001 11.0929 29. B(C 29,C 0) 24.7163 0.000001 0.0001 24.7164 30. B(C 29,C 9) 9.9242 -0.000008 0.0010 9.9253 31. B(C 29,C 6) 19.0743 -0.000005 0.0010 19.0753 32. B(C 30,C 10) 1.2748 0.000114 0.0000 1.2748 33. B(C 31,C 9) 1.2747 0.000018 -0.0000 1.2747 34. B(C 32,C 8) 1.2762 -0.000007 0.0000 1.2763 35. B(C 33,C 7) 1.2747 0.000007 -0.0000 1.2747 36. B(C 34,C 6) 1.2762 -0.000019 0.0000 1.2762 37. B(C 35,C 5) 1.2747 0.000025 -0.0000 1.2747 38. B(C 36,C 4) 1.2762 -0.000060 0.0000 1.2762 39. B(C 37,C 3) 1.2747 0.000032 -0.0000 1.2747 40. B(C 38,C 2) 1.2762 -0.000041 0.0001 1.2763 41. B(C 39,C 1) 1.2747 0.000008 -0.0000 1.2747 42. B(C 40,C 39) 1.2763 0.000070 0.0001 1.2763 43. B(C 40,C 2) 1.2747 0.000020 -0.0001 1.2747 44. B(C 41,C 20) 1.2747 -0.000004 -0.0000 1.2747 45. B(C 41,C 1) 1.2762 -0.000012 0.0000 1.2763 46. B(C 42,C 0) 1.2747 0.000002 -0.0000 1.2747 47. B(C 43,C 22) 1.2762 -0.000043 0.0000 1.2762 48. B(C 43,C 19) 1.2747 0.000045 -0.0000 1.2747 49. B(C 44,C 23) 1.2748 0.000109 0.0000 1.2748 50. B(C 44,C 18) 1.2762 -0.000025 0.0000 1.2762 51. B(C 45,C 24) 1.2761 -0.000058 0.0000 1.2761 52. B(C 45,C 17) 1.2748 0.000030 0.0000 1.2748 53. B(C 46,C 25) 1.2747 -0.000020 -0.0001 1.2746 54. B(C 46,C 16) 1.2762 0.000000 0.0000 1.2763 55. B(C 47,C 26) 1.2762 -0.000021 0.0001 1.2763 56. B(C 47,C 15) 1.2747 0.000013 -0.0001 1.2747 57. B(C 48,C 27) 1.2746 -0.000054 -0.0001 1.2745 58. B(C 48,C 14) 1.2762 0.000005 0.0000 1.2763 59. B(C 49,C 28) 1.2761 -0.000062 0.0000 1.2762 60. B(C 49,C 13) 1.2747 0.000016 -0.0000 1.2747 61. B(C 50,C 29) 1.2748 0.000139 -0.0000 1.2748 62. B(C 50,C 12) 1.2762 -0.000037 0.0001 1.2762 63. B(C 51,C 30) 1.2762 0.000017 0.0001 1.2763 64. B(C 51,C 11) 1.2748 0.000035 -0.0000 1.2747 65. B(C 52,C 10) 1.2762 -0.000008 0.0000 1.2762 66. B(C 53,C 32) 1.2747 -0.000019 0.0000 1.2747 67. B(C 53,C 9) 1.2762 -0.000011 0.0000 1.2762 68. B(C 54,C 33) 1.2762 0.000036 0.0001 1.2763 69. B(C 54,C 8) 1.2747 0.000014 -0.0000 1.2747 70. B(C 55,C 34) 1.2747 0.000008 -0.0000 1.2746 71. B(C 55,C 7) 1.2762 -0.000042 0.0001 1.2763 72. B(C 56,C 35) 1.2761 -0.000076 -0.0000 1.2761 73. B(C 56,C 6) 1.2748 0.000032 -0.0000 1.2747 74. B(C 57,C 36) 1.2748 0.000044 -0.0000 1.2748 75. B(C 57,C 5) 1.2762 -0.000059 0.0000 1.2762 76. B(C 58,C 37) 1.2761 -0.000071 -0.0000 1.2761 77. B(C 58,C 4) 1.2747 0.000021 -0.0000 1.2747 78. B(C 59,C 38) 1.2747 0.000007 -0.0001 1.2746 79. B(C 59,C 3) 1.2762 -0.000020 0.0000 1.2762 80. B(C 60,C 52) 1.2748 0.000069 -0.0000 1.2748 81. B(C 60,C 31) 1.2762 0.000035 0.0000 1.2762 82. B(C 61,C 42) 1.2762 -0.000019 0.0000 1.2762 83. B(C 61,C 21) 1.2747 0.000029 -0.0000 1.2747 84. A(C 20,C 0,C 42) 174.18 0.000031 -0.01 174.17 85. L(C 39,C 1,C 41,C 20, 1) 174.16 0.000002 0.00 174.16 86. L(C 39,C 1,C 41,C 20, 2) 180.00 -0.000001 0.00 180.00 87. L(C 38,C 2,C 40,C 39, 2) 180.00 -0.000001 0.00 180.00 88. L(C 38,C 2,C 40,C 39, 1) 174.21 0.000003 -0.00 174.21 89. A(C 37,C 3,C 59) 174.25 0.000010 -0.01 174.24 90. A(C 36,C 4,C 58) 174.24 0.000017 0.00 174.24 91. A(C 35,C 5,C 57) 174.24 0.000018 0.00 174.24 92. A(C 34,C 6,C 56) 174.26 0.000004 -0.01 174.25 93. L(C 33,C 7,C 55,C 54, 2) 180.00 0.000001 -0.00 180.00 94. L(C 33,C 7,C 55,C 54, 1) 174.21 -0.000005 -0.00 174.21 95. L(C 32,C 8,C 54,C 53, 2) 180.00 0.000001 -0.00 180.00 96. L(C 32,C 8,C 54,C 53, 1) 174.15 -0.000002 -0.00 174.15 97. A(C 31,C 9,C 53) 174.20 0.000051 -0.02 174.18 98. A(C 30,C 10,C 52) 174.14 -0.000021 0.01 174.15 99. L(C 29,C 11,C 51,C 30, 1) 174.09 -0.000058 0.03 174.12 100. L(C 29,C 11,C 51,C 30, 2) 180.00 -0.000001 0.00 180.00 101. L(C 28,C 12,C 50,C 29, 1) 174.29 0.000077 -0.04 174.25 102. L(C 28,C 12,C 50,C 29, 2) 180.00 -0.000001 0.00 180.00 103. A(C 27,C 13,C 49) 174.22 -0.000016 0.01 174.23 104. A(C 26,C 14,C 48) 174.17 -0.000056 0.03 174.20 105. A(C 25,C 15,C 47) 174.26 0.000007 -0.00 174.25 106. A(C 24,C 16,C 46) 174.23 0.000003 0.00 174.23 107. L(C 23,C 17,C 45,C 44, 1) 174.16 -0.000018 0.01 174.17 108. L(C 23,C 17,C 45,C 44, 2) 180.00 0.000001 -0.00 180.00 109. L(C 22,C 18,C 44,C 43, 1) 174.19 0.000010 -0.01 174.18 110. L(C 22,C 18,C 44,C 43, 2) 180.00 0.000001 -0.00 180.00 111. A(C 21,C 19,C 43) 174.17 0.000009 -0.01 174.16 112. L(C 0,C 20,C 41,C 1, 1) 174.15 0.000000 0.00 174.16 113. L(C 0,C 20,C 41,C 1, 2) 180.00 0.000001 -0.00 180.00 114. A(C 19,C 21,C 61) 174.10 -0.000051 0.02 174.11 115. A(C 18,C 22,C 43) 174.14 -0.000025 0.00 174.14 116. A(C 17,C 23,C 44) 174.19 0.000015 0.00 174.19 117. A(C 16,C 24,C 45) 174.19 -0.000013 0.01 174.20 118. L(C 15,C 25,C 46,C 47, 2) 180.00 -0.000002 0.00 180.00 119. L(C 15,C 25,C 46,C 47, 1) 174.26 0.000033 -0.02 174.25 120. L(C 14,C 26,C 47,C 48, 2) 180.00 -0.000001 0.00 180.00 121. L(C 14,C 26,C 47,C 48, 1) 174.35 0.000051 -0.02 174.33 122. L(C 13,C 27,C 48,C 49, 2) 180.00 -0.000002 -0.00 180.00 123. L(C 13,C 27,C 48,C 49, 1) 174.19 -0.000031 0.01 174.19 124. A(C 12,C 28,C 49) 174.16 -0.000037 0.01 174.17 125. A(C 11,C 29,C 50) 174.28 0.000100 -0.04 174.24 126. L(C 10,C 30,C 51,C 11, 2) 180.00 0.000001 -0.00 180.00 127. L(C 10,C 30,C 51,C 11, 1) 174.13 -0.000026 0.01 174.13 128. A(C 9,C 31,C 60) 174.07 -0.000042 0.02 174.09 129. A(C 8,C 32,C 53) 174.19 0.000031 -0.01 174.18 130. A(C 7,C 33,C 54) 174.16 -0.000018 0.01 174.17 131. A(C 6,C 34,C 55) 174.22 -0.000020 0.01 174.22 132. L(C 5,C 35,C 56,C 57, 2) 180.00 -0.000002 0.00 180.00 133. L(C 5,C 35,C 56,C 57, 1) 174.26 0.000022 -0.01 174.26 134. L(C 4,C 36,C 57,C 58, 2) 180.00 -0.000001 0.00 180.00 135. L(C 4,C 36,C 57,C 58, 1) 174.25 0.000000 0.01 174.26 136. L(C 3,C 37,C 58,C 59, 2) 180.00 -0.000002 -0.00 180.00 137. L(C 3,C 37,C 58,C 59, 1) 174.19 -0.000020 0.00 174.19 138. A(C 2,C 38,C 59) 174.21 -0.000013 0.00 174.21 139. A(C 1,C 39,C 40) 174.18 0.000021 -0.01 174.18 140. A(C 2,C 40,C 39) 174.16 -0.000015 0.01 174.17 141. A(C 1,C 41,C 20) 174.17 0.000008 0.00 174.17 142. A(C 0,C 42,C 61) 174.09 -0.000048 0.02 174.11 143. L(C 19,C 43,C 22,C 18, 2) 180.00 0.000001 -0.00 180.00 144. L(C 19,C 43,C 22,C 18, 1) 174.19 0.000017 -0.01 174.18 145. A(C 18,C 44,C 23) 174.12 -0.000027 0.01 174.13 146. A(C 17,C 45,C 24) 174.24 0.000034 -0.01 174.23 147. L(C 16,C 46,C 25,C 24, 2) 180.00 -0.000001 0.00 180.00 148. L(C 16,C 46,C 25,C 24, 1) 174.21 0.000007 -0.01 174.20 149. L(C 15,C 47,C 26,C 25, 1) 174.22 -0.000042 0.02 174.24 150. L(C 15,C 47,C 26,C 25, 2) 180.00 -0.000001 0.00 180.00 151. L(C 14,C 48,C 27,C 26, 2) 180.00 -0.000002 0.00 180.00 152. L(C 14,C 48,C 27,C 26, 1) 174.31 0.000040 -0.02 174.29 153. A(C 13,C 49,C 28) 174.25 0.000002 0.00 174.25 154. A(C 12,C 50,C 29) 174.12 -0.000016 0.01 174.13 155. A(C 11,C 51,C 30) 174.18 -0.000004 -0.00 174.18 156. A(C 10,C 52,C 60) 174.05 -0.000088 0.03 174.08 157. L(C 9,C 53,C 32,C 8, 2) 180.00 0.000001 -0.00 180.00 158. L(C 9,C 53,C 32,C 8, 1) 174.16 0.000021 -0.00 174.16 159. A(C 8,C 54,C 33) 174.19 0.000022 -0.01 174.18 160. A(C 7,C 55,C 34) 174.22 -0.000010 -0.00 174.22 161. L(C 6,C 56,C 35,C 34, 2) 180.00 -0.000002 0.00 180.00 162. L(C 6,C 56,C 35,C 34, 1) 174.20 -0.000023 0.00 174.21 163. L(C 5,C 57,C 36,C 35, 2) 180.00 -0.000001 0.00 180.00 164. L(C 5,C 57,C 36,C 35, 1) 174.25 0.000001 0.01 174.26 165. L(C 4,C 58,C 37,C 36, 2) 180.00 -0.000002 0.00 180.00 166. L(C 4,C 58,C 37,C 36, 1) 174.26 0.000022 -0.01 174.25 167. A(C 3,C 59,C 38) 174.20 -0.000027 0.01 174.21 168. L(C 31,C 60,C 52,C 9, 2) 180.00 -0.000000 0.00 180.00 169. L(C 31,C 60,C 52,C 9, 1) 174.17 0.000038 -0.02 174.15 170. L(C 21,C 61,C 42,C 19, 2) 180.00 -0.000000 -0.00 180.00 171. L(C 21,C 61,C 42,C 19, 1) 174.18 0.000046 -0.02 174.17 172. D(C 35,C 5,C 4,C 58) 0.02 0.000009 -0.02 -0.00 173. D(C 25,C 15,C 14,C 48) 0.03 0.000010 -0.03 -0.01 174. D(C 61,C 21,C 19,C 43) -0.01 -0.000005 0.01 -0.00 175. D(C 18,C 22,C 19,C 21) -0.02 -0.000007 0.02 0.00 176. D(C 45,C 24,C 16,C 46) -0.00 0.000003 -0.00 -0.00 177. D(C 15,C 25,C 16,C 24) -0.00 0.000003 -0.00 -0.01 178. D(C 13,C 27,C 14,C 26) 0.02 0.000005 -0.01 0.00 179. D(C 60,C 31,C 9,C 53) -0.01 -0.000005 0.01 -0.00 180. D(C 8,C 32,C 9,C 31) -0.02 -0.000007 0.02 -0.00 181. D(C 55,C 34,C 6,C 56) 0.00 0.000004 -0.00 -0.00 182. D(C 5,C 35,C 6,C 34) -0.00 0.000004 -0.01 -0.01 183. D(C 3,C 37,C 4,C 36) 0.01 0.000004 -0.01 0.00 184. D(C 2,C 40,C 39,C 1) -0.00 -0.000000 -0.00 -0.00 185. D(C 39,C 40,C 38,C 59) 0.01 0.000003 -0.00 0.01 186. D(C 1,C 41,C 0,C 42) -0.01 -0.000006 0.01 -0.00 187. D(C 20,C 41,C 39,C 40) 0.00 -0.000002 0.00 0.00 188. D(C 0,C 42,C 21,C 19) -0.02 -0.000008 0.02 -0.00 189. D(C 61,C 42,C 0,C 20) -0.01 -0.000005 0.00 -0.00 190. D(C 18,C 44,C 23,C 17) 0.00 -0.000001 0.00 0.00 191. D(C 23,C 44,C 22,C 43) -0.01 -0.000003 0.01 -0.00 192. D(C 17,C 45,C 24,C 16) 0.00 0.000002 -0.00 0.00 193. D(C 24,C 45,C 23,C 44) 0.00 0.000002 -0.00 0.00 194. D(C 16,C 46,C 15,C 47) -0.00 0.000004 -0.01 -0.01 195. D(C 14,C 48,C 13,C 49) 0.01 0.000004 -0.01 0.00 196. D(C 13,C 49,C 28,C 12) 0.00 0.000003 -0.00 -0.00 197. D(C 28,C 49,C 13,C 27) 0.01 0.000004 -0.00 0.00 198. D(C 12,C 50,C 29,C 11) -0.00 -0.000000 0.00 -0.00 199. D(C 29,C 50,C 28,C 49) 0.01 0.000004 0.00 0.01 200. D(C 30,C 51,C 29,C 50) 0.01 -0.000002 -0.00 0.01 201. D(C 11,C 51,C 10,C 52) -0.01 -0.000007 0.01 -0.00 202. D(C 60,C 52,C 10,C 30) -0.01 -0.000006 0.01 -0.00 203. D(C 10,C 52,C 31,C 9) -0.02 -0.000009 0.02 0.00 204. D(C 8,C 54,C 33,C 7) 0.00 -0.000000 -0.00 0.00 205. D(C 33,C 54,C 32,C 53) -0.01 -0.000003 0.01 -0.01 206. D(C 7,C 55,C 34,C 6) 0.00 0.000003 -0.00 0.00 207. D(C 34,C 55,C 33,C 54) 0.01 0.000003 -0.01 -0.00 208. D(C 6,C 56,C 5,C 57) -0.00 0.000004 -0.01 -0.01 209. D(C 4,C 58,C 3,C 59) 0.01 0.000004 -0.01 0.00 210. D(C 3,C 59,C 38,C 2) -0.00 0.000003 -0.00 -0.00 211. D(C 38,C 59,C 3,C 37) 0.00 0.000004 -0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.202 %) Internal coordinates : 0.000 s ( 0.470 %) B/P matrices and projection : 0.008 s (50.176 %) Hessian update/contruction : 0.001 s ( 5.303 %) Making the step : 0.004 s (25.529 %) Converting the step to Cartesian: 0.001 s ( 4.447 %) Storing new data : 0.000 s ( 0.255 %) Checking convergence : 0.000 s ( 0.718 %) Final printing : 0.002 s (12.885 %) Total time : 0.015 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 26 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.369322 2.533363 0.000525 C 11.034545 6.106107 0.000374 C 8.688029 9.110941 0.000033 C 5.548457 11.276746 -0.000367 C 1.907561 12.407890 -0.000618 C -1.906770 12.406707 -0.000620 C -5.547322 11.274324 -0.000393 C -8.687567 9.109379 -0.000077 C -11.035637 6.105747 0.000279 C -12.372083 2.533606 0.000557 C -12.373663 -2.534747 0.000662 C -11.037207 -6.105375 0.000458 C -8.687186 -9.109533 0.000011 C -5.548156 -11.273511 -0.000467 C -1.905675 -12.405015 -0.000681 C 1.907283 -12.406077 -0.000568 C 5.550259 -11.276354 -0.000269 C 8.689750 -9.113014 0.000025 C 11.037087 -6.106936 0.000287 C 12.370230 -2.535172 0.000465 C 12.046590 3.768068 0.000499 C 12.565352 -1.273928 0.000499 C 11.602147 -4.964288 0.000360 C 9.573343 -8.192160 0.000115 C 6.667533 -10.662663 -0.000163 C 3.158064 -12.152437 -0.000483 C -0.637345 -12.532015 -0.000676 C -4.373617 -11.772854 -0.000572 C -7.716186 -9.935516 -0.000171 C -10.356408 -7.184825 0.000323 C -12.050851 -3.767953 0.000627 C -12.568296 1.274086 0.000617 C -11.601900 4.961997 0.000387 C -9.570540 8.190042 0.000040 C -6.665653 10.659393 -0.000297 C -3.155795 12.152164 -0.000566 C 0.637739 12.535195 -0.000648 C 4.375473 11.775785 -0.000470 C 7.715945 9.937955 -0.000115 C 10.356049 7.185204 0.000274 C 9.570540 8.191180 0.000162 C 11.600356 4.962131 0.000448 C 12.564790 1.273727 0.000531 C 12.048159 -3.768512 0.000419 C 10.358262 -7.187626 0.000201 C 7.718262 -9.938424 -0.000067 C 4.375546 -11.775224 -0.000373 C 0.638947 -12.533067 -0.000632 C -3.156244 -12.150254 -0.000645 C -6.665159 -10.659369 -0.000331 C -9.571602 -8.189451 0.000176 C -11.603109 -4.963147 0.000559 C -12.569357 -1.273591 0.000669 C -12.048750 3.768161 0.000479 C -10.356530 7.184467 0.000158 C -7.715102 9.935956 -0.000193 C -4.374408 11.773530 -0.000482 C -0.637026 12.534790 -0.000647 C 3.156717 12.153980 -0.000558 C 6.666739 10.661725 -0.000247 C -12.633917 -0.000471 0.000654 C 12.629982 -0.000839 0.000521 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.374631 4.787362 0.000993 1 C 6.0000 0 12.011 20.852268 11.538871 0.000706 2 C 6.0000 0 12.011 16.417996 17.217183 0.000062 3 C 6.0000 0 12.011 10.485064 21.309961 -0.000693 4 C 6.0000 0 12.011 3.604768 23.447513 -0.001168 5 C 6.0000 0 12.011 -3.603273 23.445279 -0.001172 6 C 6.0000 0 12.011 -10.482919 21.305384 -0.000744 7 C 6.0000 0 12.011 -16.417122 17.214231 -0.000145 8 C 6.0000 0 12.011 -20.854331 11.538190 0.000527 9 C 6.0000 0 12.011 -23.379848 4.787822 0.001053 10 C 6.0000 0 12.011 -23.382834 -4.789977 0.001251 11 C 6.0000 0 12.011 -20.857298 -11.537487 0.000866 12 C 6.0000 0 12.011 -16.416403 -17.214522 0.000020 13 C 6.0000 0 12.011 -10.484496 -21.303848 -0.000882 14 C 6.0000 0 12.011 -3.601203 -23.442081 -0.001287 15 C 6.0000 0 12.011 3.604242 -23.444089 -0.001074 16 C 6.0000 0 12.011 10.488470 -21.309220 -0.000508 17 C 6.0000 0 12.011 16.421248 -17.221100 0.000047 18 C 6.0000 0 12.011 20.857072 -11.540437 0.000542 19 C 6.0000 0 12.011 23.376348 -4.790781 0.000878 20 C 6.0000 0 12.011 22.764756 7.120617 0.000943 21 C 6.0000 0 12.011 23.745073 -2.407376 0.000944 22 C 6.0000 0 12.011 21.924880 -9.381145 0.000681 23 C 6.0000 0 12.011 18.090997 -15.480940 0.000217 24 C 6.0000 0 12.011 12.599812 -20.149513 -0.000309 25 C 6.0000 0 12.011 5.967876 -22.964778 -0.000912 26 C 6.0000 0 12.011 -1.204407 -23.682076 -0.001278 27 C 6.0000 0 12.011 -8.264939 -22.247470 -0.001081 28 C 6.0000 0 12.011 -14.581479 -18.775405 -0.000324 29 C 6.0000 0 12.011 -19.570774 -13.577352 0.000611 30 C 6.0000 0 12.011 -22.772808 -7.120399 0.001185 31 C 6.0000 0 12.011 -23.750638 2.407674 0.001165 32 C 6.0000 0 12.011 -21.924413 9.376816 0.000731 33 C 6.0000 0 12.011 -18.085700 15.476936 0.000076 34 C 6.0000 0 12.011 -12.596258 20.143333 -0.000561 35 C 6.0000 0 12.011 -5.963588 22.964262 -0.001069 36 C 6.0000 0 12.011 1.205153 23.688085 -0.001224 37 C 6.0000 0 12.011 8.268446 22.253009 -0.000888 38 C 6.0000 0 12.011 14.581023 18.780013 -0.000217 39 C 6.0000 0 12.011 19.570097 13.578069 0.000518 40 C 6.0000 0 12.011 18.085699 15.479087 0.000307 41 C 6.0000 0 12.011 21.921496 9.377069 0.000847 42 C 6.0000 0 12.011 23.744012 2.406996 0.001003 43 C 6.0000 0 12.011 22.767720 -7.121456 0.000793 44 C 6.0000 0 12.011 19.574278 -13.582645 0.000380 45 C 6.0000 0 12.011 14.585401 -18.780899 -0.000127 46 C 6.0000 0 12.011 8.268584 -22.251948 -0.000706 47 C 6.0000 0 12.011 1.207435 -23.684064 -0.001194 48 C 6.0000 0 12.011 -5.964436 -22.960652 -0.001219 49 C 6.0000 0 12.011 -12.595325 -20.143288 -0.000625 50 C 6.0000 0 12.011 -18.087706 -15.475820 0.000333 51 C 6.0000 0 12.011 -21.926698 -9.378989 0.001056 52 C 6.0000 0 12.011 -23.752643 -2.406737 0.001264 53 C 6.0000 0 12.011 -22.768839 7.120793 0.000906 54 C 6.0000 0 12.011 -19.571006 13.576676 0.000298 55 C 6.0000 0 12.011 -14.579430 18.776236 -0.000364 56 C 6.0000 0 12.011 -8.266433 22.248748 -0.000910 57 C 6.0000 0 12.011 -1.203806 23.687320 -0.001222 58 C 6.0000 0 12.011 5.965331 22.967694 -0.001054 59 C 6.0000 0 12.011 12.598312 20.147740 -0.000468 60 C 6.0000 0 12.011 -23.874643 -0.000889 0.001235 61 C 6.0000 0 12.011 23.867208 -0.001586 0.000985 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.813939020633 0.00000000 0.00000000 C 2 1 0 3.812500724870 162.49891830 0.00000000 C 3 2 1 3.814134540505 162.58625645 0.00000000 C 4 3 2 3.812559457762 162.65934671 0.00000000 C 5 4 3 3.814331185721 162.72340244 0.00000000 C 6 5 4 3.812599076535 162.73959685 0.00000000 C 7 6 5 3.814200626485 162.69504156 0.00000000 C 8 7 6 3.812510102575 162.59941014 0.00000000 C 9 8 7 3.813958785891 162.49605443 0.00000000 C 10 9 8 5.068352994451 159.50551543 0.00000000 C 11 10 9 3.812545507230 159.46168711 0.00000000 C 12 11 10 3.814126306866 162.48594327 0.00000000 C 13 12 11 3.812651182671 162.61603272 0.00000000 C 14 13 12 3.814180741592 162.67541664 0.00000000 C 15 14 13 3.812957713960 162.75902012 0.00000000 C 16 15 14 3.814125631558 162.75484959 0.00000000 C 17 16 15 3.812668649656 162.65948625 0.00000000 C 18 17 16 3.813986427619 162.55469233 0.00000000 C 19 18 17 3.812449524326 162.48284689 0.00000000 C 1 2 3 1.276186713943 5.83722829 180.00079362 C 20 19 18 1.276247393227 168.32641887 0.00000000 C 19 18 17 1.274730320108 168.32821230 0.00000000 C 18 17 16 1.276208202219 168.38676891 0.00000000 C 17 16 15 1.274722117397 168.45029544 0.00000000 C 16 15 14 1.276239572087 168.52072940 0.00000000 C 15 14 13 1.274672215115 168.46110054 0.00000000 C 14 13 12 1.276278106520 168.45074012 0.00000000 C 13 12 11 1.274790194207 168.42074468 0.00000000 C 12 11 10 1.276204982106 168.28120874 0.00000000 C 11 10 9 1.274756822978 165.31316653 0.00000000 C 10 9 8 1.274711840497 168.34226511 0.00000000 C 9 8 7 1.276251792604 168.32340868 0.00000000 C 8 7 6 1.274685162737 168.42727074 0.00000000 C 7 6 5 1.276246017329 168.47330191 0.00000000 C 6 5 4 1.274698427938 168.49897370 0.00000000 C 5 4 3 1.276187330385 168.46618700 0.00000000 C 4 3 2 1.274727832582 168.44756783 0.00000000 C 3 2 1 1.276283369488 168.37670521 0.00000000 C 2 1 21 1.274679088899 168.32554955 179.99956105 C 3 2 1 1.274670528636 5.82917479 180.00150294 C 21 1 22 1.274720025855 174.15721044 0.00000000 C 1 2 3 1.274711664875 168.33502800 0.00000000 C 20 19 18 1.274699358911 5.83257787 179.99852821 C 24 18 25 1.274828102264 174.18613632 0.00000000 C 18 17 16 1.274790832955 5.78268029 179.99844943 C 26 16 27 1.274579459110 174.24871912 0.00000000 C 16 15 14 1.274677241897 5.73351754 179.99549860 C 28 14 29 1.274530934836 174.19177915 0.00000000 C 14 13 12 1.274702117413 5.77897859 180.01063389 C 30 12 31 1.274830892454 174.24256760 0.00000000 C 12 11 10 1.274727602798 5.83508643 179.99694906 C 11 10 9 1.276248677963 8.83813727 179.99904695 C 33 9 34 1.274723338476 174.18109031 0.00000000 C 9 8 7 1.274685115992 5.82388901 180.00019939 C 35 7 36 1.274639101388 174.22446997 0.00000000 C 7 6 5 1.274729016912 5.77704247 179.99464622 C 37 5 38 1.274765901491 174.25677222 0.00000000 C 5 4 3 1.274700030336 5.76915069 180.00242795 C 39 3 41 1.274627453303 174.20898521 0.00000000 C 53 11 31 1.274755832546 174.08269315 0.00000000 C 22 20 44 1.274728834395 174.11197738 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.207300240472 0.00000000 0.00000000 C 2 1 0 7.204582255381 162.49891830 0.00000000 C 3 2 1 7.207669719484 162.58625645 0.00000000 C 4 3 2 7.204693244462 162.65934671 0.00000000 C 5 4 3 7.208041325088 162.72340244 0.00000000 C 6 5 4 7.204768113093 162.73959685 0.00000000 C 7 6 5 7.207794603888 162.69504156 0.00000000 C 8 7 6 7.204599976675 162.59941014 0.00000000 C 9 8 7 7.207337591397 162.49605443 0.00000000 C 10 9 8 9.577799109552 159.50551543 0.00000000 C 11 10 9 7.204666881776 159.46168711 0.00000000 C 12 11 10 7.207654160161 162.48594327 0.00000000 C 13 12 11 7.204866579418 162.61603272 0.00000000 C 14 13 12 7.207757026886 162.67541664 0.00000000 C 15 14 13 7.205445839608 162.75902012 0.00000000 C 16 15 14 7.207652884015 162.75484959 0.00000000 C 17 16 15 7.204899587237 162.65948625 0.00000000 C 18 17 16 7.207389826693 162.55469233 0.00000000 C 19 18 17 7.204485500374 162.48284689 0.00000000 C 1 2 3 2.411643385101 5.83722829 180.00079362 C 20 19 18 2.411758052330 168.32641887 0.00000000 C 19 18 17 2.408891199610 168.32821230 0.00000000 C 18 17 16 2.411683992057 168.38676891 0.00000000 C 17 16 15 2.408875698733 168.45029544 0.00000000 C 16 15 14 2.411743272518 168.52072940 0.00000000 C 15 14 13 2.408781397086 168.46110054 0.00000000 C 14 13 12 2.411816092042 168.45074012 0.00000000 C 13 12 11 2.409004345259 168.42074468 0.00000000 C 12 11 10 2.411677906927 168.28120874 0.00000000 C 11 10 9 2.408941282777 165.31316653 0.00000000 C 10 9 8 2.408856278206 168.34226511 0.00000000 C 9 8 7 2.411766365947 168.32340868 0.00000000 C 8 7 6 2.408805864546 168.42727074 0.00000000 C 7 6 5 2.411755452260 168.47330191 0.00000000 C 6 5 4 2.408830932144 168.49897370 0.00000000 C 5 4 3 2.411644550008 168.46618700 0.00000000 C 4 3 2 2.408886498867 168.44756783 0.00000000 C 3 2 1 2.411826037611 168.37670521 0.00000000 C 2 1 21 2.408794386656 168.32554955 179.99956105 C 3 2 1 2.408778210103 5.82917479 180.00150294 C 21 1 22 2.408871746291 174.15721044 0.00000000 C 1 2 3 2.408855946329 168.33502800 0.00000000 C 20 19 18 2.408832691427 5.83257787 179.99852821 C 24 18 25 2.409075981106 174.18613632 0.00000000 C 18 17 16 2.409005552318 5.78268029 179.99844943 C 26 16 27 2.408606113639 174.24871912 0.00000000 C 16 15 14 2.408790896328 5.73351754 179.99549860 C 28 14 29 2.408514416050 174.19177915 0.00000000 C 14 13 12 2.408837904241 5.77897859 180.01063389 C 30 12 31 2.409081253800 174.24256760 0.00000000 C 12 11 10 2.408886064639 5.83508643 179.99694906 C 11 10 9 2.411760480130 8.83813727 179.99904695 C 33 9 34 2.408878006237 174.18109031 0.00000000 C 9 8 7 2.408805776211 5.82388901 180.00019939 C 35 7 36 2.408718821211 174.22446997 0.00000000 C 7 6 5 2.408888736926 5.77704247 179.99464622 C 37 5 38 2.408958438680 174.25677222 0.00000000 C 5 4 3 2.408833960236 5.76915069 180.00242795 C 39 3 41 2.408696809520 174.20898521 0.00000000 C 53 11 31 2.408939411131 174.08269315 0.00000000 C 22 20 44 2.408888392019 174.11197738 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 Atom 50C basis set group => 1 Atom 51C basis set group => 1 Atom 52C basis set group => 1 Atom 53C basis set group => 1 Atom 54C basis set group => 1 Atom 55C basis set group => 1 Atom 56C basis set group => 1 Atom 57C basis set group => 1 Atom 58C basis set group => 1 Atom 59C basis set group => 1 Atom 60C basis set group => 1 Atom 61C 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 Atom 50C basis set group => 1 Atom 51C basis set group => 1 Atom 52C basis set group => 1 Atom 53C basis set group => 1 Atom 54C basis set group => 1 Atom 55C basis set group => 1 Atom 56C basis set group => 1 Atom 57C basis set group => 1 Atom 58C basis set group => 1 Atom 59C basis set group => 1 Atom 60C basis set group => 1 Atom 61C 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 ... 62 Number of basis functions ... 1178 Number of shells ... 558 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 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 ... 1860 # of shells in Aux-J ... 744 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 = 558 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 155961 Shell pairs after pre-screening ... 28148 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69502 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11346 shell pairs la=1 lb=1: 3906 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2046 shell pairs la=2 lb=2: 248 shell pairs Checking whether 4 symmetric matrices of dimension 1178 fit in memory :Max Core in MB = 7500.00 MB in use = 47.89 MB left = 7452.11 MB needed = 21.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3936.481926676298 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.264e-10 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.045e-06 IMPORTANT: Smallest eigenvalue of S below the DiffSThresh (1.000e-06) while Thresh>1e-12 and/or TCut>1e-13! In order to avoid SCF convergence issues, Thresh will be set to at least 1e-12 and TCut to at least 1e-13. This can be turned off by adding %SCF DiffSThresh -1 END to the input. Time for construction of square roots ... 0.225 sec Total time needed ... 0.430 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 ... 1.0000e-11 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 ... 375881 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 104.2 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 .... 1860 General Settings: Integral files IntName .... C62 Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 372 Basis Dimension Dim .... 1178 Nuclear Repulsion ENuc .... 3936.4819266763 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-05 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 .... 1.000e-12 Eh Primitive CutOff TCut .... 1.000e-13 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: C62.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 ( 1.9 sec) ------------------ **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** Finished Guess after 10.2 sec Maximum memory used throughout the entire GUESS-calculation: 95.7 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 -2360.4000906500455130 0.00e+00 1.16e-04 3.07e-04 9.19e-05 2.6 *** Restarting incremental Fock matrix formation *** 2 -2360.4001166203038338 -2.60e-05 2.58e-05 5.68e-05 9.18e-05 1.6 3 -2360.4001170156402623 -3.95e-07 2.10e-05 6.12e-05 1.24e-05 1.5 4 -2360.4001168758509266 1.40e-07 1.20e-05 3.74e-05 2.98e-05 1.6 5 -2360.4001170738670226 -1.98e-07 6.60e-06 3.23e-05 5.45e-06 1.6 6 -2360.4001170677106529 6.16e-09 4.51e-06 2.20e-05 9.24e-06 1.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40011707736494 Eh -64229.75256 eV Components: Nuclear Repulsion : 3936.48192667629837 Eh 107117.11895 eV Electronic Energy : -6296.88204375366331 Eh -171346.87152 eV One Electron Energy: -10993.90784565710783 Eh -299159.44145 eV Two Electron Energy: 4697.02580190344452 Eh 127812.56994 eV Virial components: Potential Energy : -4711.04548485527721 Eh -128194.06490 eV Kinetic Energy : 2350.64536777791227 Eh 63964.31234 eV Virial Ratio : 2.00414981750679 DFT components: N(Alpha) : 185.999999468716 electrons N(Beta) : 185.999999468716 electrons N(Total) : 371.999998937432 electrons E(X) : -321.813924745463 Eh E(C) : -12.136626530556 Eh E(XC) : -333.950551276019 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.1564e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1995e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.5075e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.4388e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.2407e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3801e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.105190 -274.9762 1 2.0000 -10.105177 -274.9758 2 2.0000 -10.105168 -274.9756 3 2.0000 -10.105165 -274.9755 4 2.0000 -10.105144 -274.9749 5 2.0000 -10.105136 -274.9747 6 2.0000 -10.105132 -274.9746 7 2.0000 -10.105097 -274.9737 8 2.0000 -10.105087 -274.9734 9 2.0000 -10.105040 -274.9721 10 2.0000 -10.105036 -274.9720 11 2.0000 -10.104974 -274.9703 12 2.0000 -10.104971 -274.9703 13 2.0000 -10.104899 -274.9683 14 2.0000 -10.104895 -274.9682 15 2.0000 -10.104812 -274.9659 16 2.0000 -10.104811 -274.9659 17 2.0000 -10.104717 -274.9633 18 2.0000 -10.104717 -274.9633 19 2.0000 -10.104615 -274.9605 20 2.0000 -10.104614 -274.9605 21 2.0000 -10.104507 -274.9576 22 2.0000 -10.104505 -274.9576 23 2.0000 -10.104392 -274.9545 24 2.0000 -10.104392 -274.9545 25 2.0000 -10.104274 -274.9513 26 2.0000 -10.104274 -274.9513 27 2.0000 -10.104154 -274.9480 28 2.0000 -10.104152 -274.9479 29 2.0000 -10.104032 -274.9447 30 2.0000 -10.104029 -274.9446 31 2.0000 -10.103907 -274.9413 32 2.0000 -10.103904 -274.9412 33 2.0000 -10.103784 -274.9380 34 2.0000 -10.103782 -274.9379 35 2.0000 -10.103663 -274.9346 36 2.0000 -10.103662 -274.9346 37 2.0000 -10.103544 -274.9314 38 2.0000 -10.103544 -274.9314 39 2.0000 -10.103430 -274.9283 40 2.0000 -10.103429 -274.9283 41 2.0000 -10.103321 -274.9253 42 2.0000 -10.103320 -274.9253 43 2.0000 -10.103219 -274.9226 44 2.0000 -10.103218 -274.9225 45 2.0000 -10.103126 -274.9200 46 2.0000 -10.103125 -274.9200 47 2.0000 -10.103044 -274.9178 48 2.0000 -10.103040 -274.9177 49 2.0000 -10.102971 -274.9158 50 2.0000 -10.102969 -274.9158 51 2.0000 -10.102910 -274.9142 52 2.0000 -10.102907 -274.9141 53 2.0000 -10.102863 -274.9129 54 2.0000 -10.102854 -274.9126 55 2.0000 -10.102823 -274.9118 56 2.0000 -10.102817 -274.9116 57 2.0000 -10.102795 -274.9110 58 2.0000 -10.102790 -274.9109 59 2.0000 -10.102780 -274.9106 60 2.0000 -10.102769 -274.9103 61 2.0000 -10.102764 -274.9102 62 2.0000 -0.837822 -22.7983 63 2.0000 -0.837290 -22.7838 64 2.0000 -0.837282 -22.7836 65 2.0000 -0.835658 -22.7394 66 2.0000 -0.835651 -22.7392 67 2.0000 -0.832944 -22.6656 68 2.0000 -0.832941 -22.6655 69 2.0000 -0.829162 -22.5626 70 2.0000 -0.829158 -22.5625 71 2.0000 -0.824326 -22.4310 72 2.0000 -0.824322 -22.4309 73 2.0000 -0.818456 -22.2713 74 2.0000 -0.818452 -22.2712 75 2.0000 -0.811580 -22.0842 76 2.0000 -0.811572 -22.0840 77 2.0000 -0.803723 -21.8704 78 2.0000 -0.803719 -21.8703 79 2.0000 -0.794927 -21.6311 80 2.0000 -0.794921 -21.6309 81 2.0000 -0.785229 -21.3672 82 2.0000 -0.785227 -21.3671 83 2.0000 -0.774686 -21.0803 84 2.0000 -0.774676 -21.0800 85 2.0000 -0.763340 -20.7715 86 2.0000 -0.763333 -20.7713 87 2.0000 -0.751264 -20.4429 88 2.0000 -0.751251 -20.4426 89 2.0000 -0.738522 -20.0962 90 2.0000 -0.738505 -20.0957 91 2.0000 -0.725185 -19.7333 92 2.0000 -0.725184 -19.7333 93 2.0000 -0.711357 -19.3570 94 2.0000 -0.711353 -19.3569 95 2.0000 -0.697139 -18.9701 96 2.0000 -0.697125 -18.9697 97 2.0000 -0.682629 -18.5753 98 2.0000 -0.682620 -18.5750 99 2.0000 -0.667967 -18.1763 100 2.0000 -0.667955 -18.1760 101 2.0000 -0.653288 -17.7769 102 2.0000 -0.653279 -17.7766 103 2.0000 -0.638755 -17.3814 104 2.0000 -0.638753 -17.3813 105 2.0000 -0.624555 -16.9950 106 2.0000 -0.624549 -16.9949 107 2.0000 -0.610879 -16.6229 108 2.0000 -0.610875 -16.6228 109 2.0000 -0.597952 -16.2711 110 2.0000 -0.597945 -16.2709 111 2.0000 -0.586005 -15.9460 112 2.0000 -0.586002 -15.9459 113 2.0000 -0.575293 -15.6545 114 2.0000 -0.575292 -15.6545 115 2.0000 -0.566073 -15.4036 116 2.0000 -0.566069 -15.4035 117 2.0000 -0.558585 -15.1999 118 2.0000 -0.558583 -15.1998 119 2.0000 -0.553058 -15.0495 120 2.0000 -0.553050 -15.0492 121 2.0000 -0.549663 -14.9571 122 2.0000 -0.549651 -14.9568 123 2.0000 -0.548511 -14.9257 124 2.0000 -0.403558 -10.9814 125 2.0000 -0.403504 -10.9799 126 2.0000 -0.402678 -10.9574 127 2.0000 -0.402677 -10.9574 128 2.0000 -0.402626 -10.9560 129 2.0000 -0.402625 -10.9560 130 2.0000 -0.400037 -10.8856 131 2.0000 -0.400030 -10.8854 132 2.0000 -0.399992 -10.8843 133 2.0000 -0.399985 -10.8842 134 2.0000 -0.395628 -10.7656 135 2.0000 -0.395625 -10.7655 136 2.0000 -0.395596 -10.7647 137 2.0000 -0.395593 -10.7646 138 2.0000 -0.389457 -10.5977 139 2.0000 -0.389453 -10.5975 140 2.0000 -0.389444 -10.5973 141 2.0000 -0.389439 -10.5972 142 2.0000 -0.381530 -10.3820 143 2.0000 -0.381528 -10.3819 144 2.0000 -0.381521 -10.3817 145 2.0000 -0.381518 -10.3816 146 2.0000 -0.371862 -10.1189 147 2.0000 -0.371857 -10.1188 148 2.0000 -0.371823 -10.1178 149 2.0000 -0.371819 -10.1177 150 2.0000 -0.360438 -9.8080 151 2.0000 -0.360430 -9.8078 152 2.0000 -0.360365 -9.8060 153 2.0000 -0.360358 -9.8058 154 2.0000 -0.347260 -9.4494 155 2.0000 -0.347254 -9.4493 156 2.0000 -0.347150 -9.4464 157 2.0000 -0.347143 -9.4463 158 2.0000 -0.332339 -9.0434 159 2.0000 -0.332333 -9.0432 160 2.0000 -0.332187 -9.0393 161 2.0000 -0.332181 -9.0391 162 2.0000 -0.315681 -8.5901 163 2.0000 -0.315677 -8.5900 164 2.0000 -0.315486 -8.5848 165 2.0000 -0.315482 -8.5847 166 2.0000 -0.297304 -8.0900 167 2.0000 -0.297295 -8.0898 168 2.0000 -0.297067 -8.0836 169 2.0000 -0.297058 -8.0833 170 2.0000 -0.277217 -7.5435 171 2.0000 -0.277208 -7.5432 172 2.0000 -0.276942 -7.5360 173 2.0000 -0.276935 -7.5358 174 2.0000 -0.255446 -6.9510 175 2.0000 -0.255433 -6.9507 176 2.0000 -0.255146 -6.9429 177 2.0000 -0.255130 -6.9424 178 2.0000 -0.232013 -6.3134 179 2.0000 -0.231995 -6.3129 180 2.0000 -0.231705 -6.3050 181 2.0000 -0.231683 -6.3044 182 2.0000 -0.206940 -5.6311 183 2.0000 -0.206939 -5.6311 184 2.0000 -0.206651 -5.6232 185 2.0000 -0.206647 -5.6232 186 0.0000 -0.180273 -4.9055 187 0.0000 -0.180272 -4.9054 188 0.0000 -0.180050 -4.8994 189 0.0000 -0.180042 -4.8992 190 0.0000 -0.152076 -4.1382 191 0.0000 -0.152057 -4.1377 192 0.0000 -0.151980 -4.1356 193 0.0000 -0.151963 -4.1351 194 0.0000 -0.122512 -3.3337 195 0.0000 -0.122502 -3.3335 196 0.0000 -0.122379 -3.3301 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.000434 1 C : -0.000189 2 C : 0.000132 3 C : 0.000292 4 C : -0.000277 5 C : -0.000250 6 C : 0.000250 7 C : 0.000183 8 C : -0.000350 9 C : 0.000635 10 C : 0.000802 11 C : -0.001111 12 C : 0.001219 13 C : 0.000043 14 C : -0.001051 15 C : 0.000280 16 C : 0.000303 17 C : -0.000426 18 C : 0.000535 19 C : 0.000095 20 C : -0.000374 21 C : -0.000314 22 C : -0.000346 23 C : 0.000502 24 C : -0.000353 25 C : 0.000027 26 C : 0.000877 27 C : -0.000494 28 C : -0.000934 29 C : 0.001225 30 C : -0.000881 31 C : -0.000718 32 C : 0.000473 33 C : -0.000251 34 C : -0.000136 35 C : 0.000352 36 C : 0.000085 37 C : -0.000356 38 C : -0.000037 39 C : 0.000178 40 C : -0.000170 41 C : 0.000283 42 C : -0.000492 43 C : 0.000116 44 C : -0.000541 45 C : 0.000353 46 C : -0.000187 47 C : -0.000666 48 C : 0.000893 49 C : 0.000495 50 C : -0.001341 51 C : 0.000991 52 C : -0.000747 53 C : -0.000589 54 C : 0.000319 55 C : -0.000078 56 C : -0.000333 57 C : 0.000069 58 C : 0.000371 59 C : -0.000158 60 C : 0.000824 61 C : 0.000518 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.424584 s : 3.424584 pz : 0.985739 p : 2.533276 px : 0.968115 py : 0.579422 dz2 : 0.003284 d : 0.041707 dxz : 0.000625 dyz : 0.013661 dx2y2 : 0.010567 dxy : 0.013569 1 C s : 3.425077 s : 3.425077 pz : 0.985703 p : 2.533407 px : 0.884615 py : 0.663089 dz2 : 0.003284 d : 0.041706 dxz : 0.003429 dyz : 0.010857 dx2y2 : 0.013066 dxy : 0.011070 2 C s : 3.425275 s : 3.425275 pz : 0.985721 p : 2.532888 px : 0.760943 py : 0.786223 dz2 : 0.003284 d : 0.041705 dxz : 0.007566 dyz : 0.006720 dx2y2 : 0.014248 dxy : 0.009889 3 C s : 3.425369 s : 3.425369 pz : 0.985750 p : 2.532635 px : 0.642428 py : 0.904458 dz2 : 0.003284 d : 0.041705 dxz : 0.011532 dyz : 0.002753 dx2y2 : 0.012586 dxy : 0.011551 4 C s : 3.426068 s : 3.426068 pz : 0.985691 p : 2.532500 px : 0.570652 py : 0.976157 dz2 : 0.003284 d : 0.041709 dxz : 0.013931 dyz : 0.000356 dx2y2 : 0.010260 dxy : 0.013878 5 C s : 3.426116 s : 3.426116 pz : 0.985698 p : 2.532425 px : 0.570651 py : 0.976075 dz2 : 0.003284 d : 0.041709 dxz : 0.013928 dyz : 0.000358 dx2y2 : 0.010263 dxy : 0.013876 6 C s : 3.425554 s : 3.425554 pz : 0.985739 p : 2.532492 px : 0.642327 py : 0.904425 dz2 : 0.003284 d : 0.041704 dxz : 0.011531 dyz : 0.002753 dx2y2 : 0.012586 dxy : 0.011550 7 C s : 3.425234 s : 3.425234 pz : 0.985733 p : 2.532878 px : 0.760747 py : 0.786399 dz2 : 0.003284 d : 0.041705 dxz : 0.007572 dyz : 0.006712 dx2y2 : 0.014247 dxy : 0.009889 8 C s : 3.425136 s : 3.425136 pz : 0.985686 p : 2.533509 px : 0.884474 py : 0.663350 dz2 : 0.003284 d : 0.041705 dxz : 0.003435 dyz : 0.010851 dx2y2 : 0.013069 dxy : 0.011066 9 C s : 3.424471 s : 3.424471 pz : 0.985757 p : 2.533187 px : 0.968001 py : 0.579429 dz2 : 0.003284 d : 0.041707 dxz : 0.000628 dyz : 0.013658 dx2y2 : 0.010571 dxy : 0.013567 10 C s : 3.423980 s : 3.423980 pz : 0.985760 p : 2.533516 px : 0.968079 py : 0.579677 dz2 : 0.003283 d : 0.041702 dxz : 0.000627 dyz : 0.013657 dx2y2 : 0.010572 dxy : 0.013563 11 C s : 3.425627 s : 3.425627 pz : 0.985643 p : 2.533780 px : 0.884345 py : 0.663792 dz2 : 0.003284 d : 0.041704 dxz : 0.003440 dyz : 0.010846 dx2y2 : 0.013067 dxy : 0.011067 12 C s : 3.424572 s : 3.424572 pz : 0.985792 p : 2.532504 px : 0.760541 py : 0.786170 dz2 : 0.003284 d : 0.041704 dxz : 0.007574 dyz : 0.006709 dx2y2 : 0.014247 dxy : 0.009890 13 C s : 3.425556 s : 3.425556 pz : 0.985723 p : 2.532698 px : 0.642388 py : 0.904588 dz2 : 0.003284 d : 0.041704 dxz : 0.011532 dyz : 0.002752 dx2y2 : 0.012590 dxy : 0.011545 14 C s : 3.426603 s : 3.426603 pz : 0.985648 p : 2.532742 px : 0.570940 py : 0.976154 dz2 : 0.003284 d : 0.041707 dxz : 0.013929 dyz : 0.000356 dx2y2 : 0.010257 dxy : 0.013880 15 C s : 3.425646 s : 3.425646 pz : 0.985715 p : 2.532366 px : 0.570479 py : 0.976172 dz2 : 0.003284 d : 0.041708 dxz : 0.013932 dyz : 0.000353 dx2y2 : 0.010255 dxy : 0.013883 16 C s : 3.425267 s : 3.425267 pz : 0.985747 p : 2.532725 px : 0.642278 py : 0.904700 dz2 : 0.003284 d : 0.041704 dxz : 0.011536 dyz : 0.002748 dx2y2 : 0.012586 dxy : 0.011550 17 C s : 3.425481 s : 3.425481 pz : 0.985687 p : 2.533242 px : 0.761039 py : 0.786516 dz2 : 0.003284 d : 0.041702 dxz : 0.007573 dyz : 0.006712 dx2y2 : 0.014245 dxy : 0.009890 18 C s : 3.424514 s : 3.424514 pz : 0.985747 p : 2.533245 px : 0.884603 py : 0.662894 dz2 : 0.003284 d : 0.041706 dxz : 0.003424 dyz : 0.010862 dx2y2 : 0.013059 dxy : 0.011078 19 C s : 3.424808 s : 3.424808 pz : 0.985719 p : 2.533394 px : 0.968201 py : 0.579474 dz2 : 0.003283 d : 0.041704 dxz : 0.000624 dyz : 0.013661 dx2y2 : 0.010569 dxy : 0.013566 20 C s : 3.425338 s : 3.425338 pz : 0.985701 p : 2.533330 px : 0.947044 py : 0.600585 dz2 : 0.003283 d : 0.041706 dxz : 0.001334 dyz : 0.012953 dx2y2 : 0.011330 dxy : 0.012806 21 C s : 3.424732 s : 3.424732 pz : 0.985693 p : 2.533879 px : 0.981247 py : 0.566939 dz2 : 0.003283 d : 0.041703 dxz : 0.000186 dyz : 0.014099 dx2y2 : 0.010052 dxy : 0.014082 22 C s : 3.425082 s : 3.425082 pz : 0.985693 p : 2.533561 px : 0.918991 py : 0.628877 dz2 : 0.003284 d : 0.041703 dxz : 0.002277 dyz : 0.012007 dx2y2 : 0.012206 dxy : 0.011929 23 C s : 3.424590 s : 3.424590 pz : 0.985752 p : 2.533208 px : 0.803908 py : 0.743548 dz2 : 0.003284 d : 0.041701 dxz : 0.006130 dyz : 0.008154 dx2y2 : 0.014172 dxy : 0.009962 24 C s : 3.425813 s : 3.425813 pz : 0.985682 p : 2.532831 px : 0.678523 py : 0.868626 dz2 : 0.003284 d : 0.041709 dxz : 0.010332 dyz : 0.003956 dx2y2 : 0.013380 dxy : 0.010759 25 C s : 3.425897 s : 3.425897 pz : 0.985719 p : 2.532364 px : 0.587093 py : 0.959552 dz2 : 0.003284 d : 0.041712 dxz : 0.013378 dyz : 0.000909 dx2y2 : 0.010888 dxy : 0.013252 26 C s : 3.425801 s : 3.425801 pz : 0.985759 p : 2.531615 px : 0.561317 py : 0.984539 dz2 : 0.003284 d : 0.041706 dxz : 0.014213 dyz : 0.000072 dx2y2 : 0.009919 dxy : 0.014219 27 C s : 3.425862 s : 3.425862 pz : 0.985677 p : 2.532918 px : 0.611882 py : 0.935359 dz2 : 0.003284 d : 0.041713 dxz : 0.012569 dyz : 0.001720 dx2y2 : 0.011704 dxy : 0.012437 28 C s : 3.426013 s : 3.426013 pz : 0.985659 p : 2.533219 px : 0.718713 py : 0.828847 dz2 : 0.003284 d : 0.041703 dxz : 0.008987 dyz : 0.005298 dx2y2 : 0.013966 dxy : 0.010168 29 C s : 3.424399 s : 3.424399 pz : 0.985808 p : 2.532674 px : 0.845186 py : 0.701680 dz2 : 0.003284 d : 0.041702 dxz : 0.004740 dyz : 0.009543 dx2y2 : 0.013763 dxy : 0.010373 30 C s : 3.425491 s : 3.425491 pz : 0.985681 p : 2.533693 px : 0.946966 py : 0.601046 dz2 : 0.003283 d : 0.041696 dxz : 0.001337 dyz : 0.012946 dx2y2 : 0.011327 dxy : 0.012803 31 C s : 3.424942 s : 3.424942 pz : 0.985663 p : 2.534074 px : 0.981209 py : 0.567201 dz2 : 0.003283 d : 0.041702 dxz : 0.000189 dyz : 0.014096 dx2y2 : 0.010058 dxy : 0.014076 32 C s : 3.424623 s : 3.424623 pz : 0.985748 p : 2.533200 px : 0.918623 py : 0.628829 dz2 : 0.003284 d : 0.041704 dxz : 0.002283 dyz : 0.012001 dx2y2 : 0.012208 dxy : 0.011929 33 C s : 3.425247 s : 3.425247 pz : 0.985696 p : 2.533302 px : 0.803893 py : 0.743713 dz2 : 0.003284 d : 0.041702 dxz : 0.006137 dyz : 0.008147 dx2y2 : 0.014174 dxy : 0.009960 34 C s : 3.425839 s : 3.425839 pz : 0.985703 p : 2.532587 px : 0.678387 py : 0.868497 dz2 : 0.003284 d : 0.041709 dxz : 0.010326 dyz : 0.003961 dx2y2 : 0.013386 dxy : 0.010753 35 C s : 3.425665 s : 3.425665 pz : 0.985725 p : 2.532269 px : 0.587154 py : 0.959390 dz2 : 0.003284 d : 0.041714 dxz : 0.013375 dyz : 0.000914 dx2y2 : 0.010890 dxy : 0.013251 36 C s : 3.425890 s : 3.425890 pz : 0.985715 p : 2.532318 px : 0.562022 py : 0.984581 dz2 : 0.003284 d : 0.041706 dxz : 0.014213 dyz : 0.000072 dx2y2 : 0.009917 dxy : 0.014221 37 C s : 3.425700 s : 3.425700 pz : 0.985680 p : 2.532943 px : 0.611895 py : 0.935368 dz2 : 0.003284 d : 0.041713 dxz : 0.012565 dyz : 0.001724 dx2y2 : 0.011713 dxy : 0.012427 38 C s : 3.425493 s : 3.425493 pz : 0.985717 p : 2.532838 px : 0.718697 py : 0.828424 dz2 : 0.003284 d : 0.041707 dxz : 0.008985 dyz : 0.005301 dx2y2 : 0.013968 dxy : 0.010169 39 C s : 3.424806 s : 3.424806 pz : 0.985730 p : 2.533315 px : 0.845741 py : 0.701843 dz2 : 0.003283 d : 0.041701 dxz : 0.004728 dyz : 0.009556 dx2y2 : 0.013753 dxy : 0.010381 40 C s : 3.425167 s : 3.425167 pz : 0.985707 p : 2.533301 px : 0.804080 py : 0.743514 dz2 : 0.003284 d : 0.041702 dxz : 0.006130 dyz : 0.008154 dx2y2 : 0.014173 dxy : 0.009961 41 C s : 3.424741 s : 3.424741 pz : 0.985729 p : 2.533272 px : 0.918790 py : 0.628753 dz2 : 0.003284 d : 0.041704 dxz : 0.002279 dyz : 0.012006 dx2y2 : 0.012203 dxy : 0.011932 42 C s : 3.424887 s : 3.424887 pz : 0.985683 p : 2.533901 px : 0.981226 py : 0.566992 dz2 : 0.003283 d : 0.041704 dxz : 0.000188 dyz : 0.014098 dx2y2 : 0.010056 dxy : 0.014079 43 C s : 3.425046 s : 3.425046 pz : 0.985733 p : 2.533133 px : 0.947087 py : 0.600313 dz2 : 0.003283 d : 0.041705 dxz : 0.001328 dyz : 0.012957 dx2y2 : 0.011320 dxy : 0.012816 44 C s : 3.425093 s : 3.425093 pz : 0.985691 p : 2.533749 px : 0.845966 py : 0.702092 dz2 : 0.003283 d : 0.041699 dxz : 0.004729 dyz : 0.009554 dx2y2 : 0.013755 dxy : 0.010377 45 C s : 3.425231 s : 3.425231 pz : 0.985745 p : 2.532711 px : 0.718385 py : 0.828582 dz2 : 0.003284 d : 0.041706 dxz : 0.008989 dyz : 0.005296 dx2y2 : 0.013968 dxy : 0.010169 46 C s : 3.425667 s : 3.425667 pz : 0.985686 p : 2.532809 px : 0.611648 py : 0.935474 dz2 : 0.003284 d : 0.041712 dxz : 0.012571 dyz : 0.001717 dx2y2 : 0.011702 dxy : 0.012438 47 C s : 3.426487 s : 3.426487 pz : 0.985673 p : 2.532474 px : 0.562178 py : 0.984623 dz2 : 0.003284 d : 0.041705 dxz : 0.014212 dyz : 0.000072 dx2y2 : 0.009917 dxy : 0.014219 48 C s : 3.425376 s : 3.425376 pz : 0.985759 p : 2.532017 px : 0.586812 py : 0.959446 dz2 : 0.003284 d : 0.041714 dxz : 0.013376 dyz : 0.000912 dx2y2 : 0.010893 dxy : 0.013249 49 C s : 3.425390 s : 3.425390 pz : 0.985739 p : 2.532405 px : 0.678190 py : 0.868476 dz2 : 0.003284 d : 0.041711 dxz : 0.010331 dyz : 0.003956 dx2y2 : 0.013380 dxy : 0.010760 50 C s : 3.426022 s : 3.426022 pz : 0.985636 p : 2.533621 px : 0.803993 py : 0.743992 dz2 : 0.003283 d : 0.041698 dxz : 0.006135 dyz : 0.008148 dx2y2 : 0.014170 dxy : 0.009962 51 C s : 3.424037 s : 3.424037 pz : 0.985778 p : 2.533270 px : 0.918591 py : 0.628900 dz2 : 0.003284 d : 0.041702 dxz : 0.002288 dyz : 0.011995 dx2y2 : 0.012215 dxy : 0.011920 52 C s : 3.424804 s : 3.424804 pz : 0.985667 p : 2.534243 px : 0.981250 py : 0.567326 dz2 : 0.003283 d : 0.041699 dxz : 0.000187 dyz : 0.014097 dx2y2 : 0.010053 dxy : 0.014079 53 C s : 3.425556 s : 3.425556 pz : 0.985682 p : 2.533328 px : 0.946953 py : 0.600693 dz2 : 0.003283 d : 0.041705 dxz : 0.001338 dyz : 0.012949 dx2y2 : 0.011333 dxy : 0.012801 54 C s : 3.424711 s : 3.424711 pz : 0.985747 p : 2.533268 px : 0.845507 py : 0.702014 dz2 : 0.003283 d : 0.041703 dxz : 0.004735 dyz : 0.009549 dx2y2 : 0.013757 dxy : 0.010378 55 C s : 3.425603 s : 3.425603 pz : 0.985709 p : 2.532769 px : 0.718500 py : 0.828560 dz2 : 0.003284 d : 0.041705 dxz : 0.008990 dyz : 0.005296 dx2y2 : 0.013965 dxy : 0.010171 56 C s : 3.425822 s : 3.425822 pz : 0.985688 p : 2.532798 px : 0.611839 py : 0.935271 dz2 : 0.003284 d : 0.041714 dxz : 0.012563 dyz : 0.001726 dx2y2 : 0.011716 dxy : 0.012425 57 C s : 3.425923 s : 3.425923 pz : 0.985706 p : 2.532303 px : 0.562026 py : 0.984571 dz2 : 0.003284 d : 0.041706 dxz : 0.014212 dyz : 0.000073 dx2y2 : 0.009918 dxy : 0.014219 58 C s : 3.425545 s : 3.425545 pz : 0.985735 p : 2.532370 px : 0.587171 py : 0.959464 dz2 : 0.003284 d : 0.041714 dxz : 0.013377 dyz : 0.000911 dx2y2 : 0.010887 dxy : 0.013255 59 C s : 3.425701 s : 3.425701 pz : 0.985693 p : 2.532748 px : 0.678573 py : 0.868482 dz2 : 0.003284 d : 0.041709 dxz : 0.010323 dyz : 0.003964 dx2y2 : 0.013387 dxy : 0.010751 60 C s : 3.423844 s : 3.423844 pz : 0.985773 p : 2.533629 px : 0.985599 py : 0.562258 dz2 : 0.003283 d : 0.041702 dxz : 0.000038 dyz : 0.014246 dx2y2 : 0.009872 dxy : 0.014263 61 C s : 3.424344 s : 3.424344 pz : 0.985750 p : 2.533434 px : 0.985622 py : 0.562062 dz2 : 0.003284 d : 0.041704 dxz : 0.000038 dyz : 0.014247 dx2y2 : 0.009873 dxy : 0.014262 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.000021 1 C : -0.000010 2 C : 0.000003 3 C : 0.000014 4 C : -0.000020 5 C : -0.000012 6 C : 0.000006 7 C : 0.000010 8 C : -0.000022 9 C : 0.000043 10 C : 0.000052 11 C : -0.000068 12 C : 0.000058 13 C : -0.000001 14 C : -0.000043 15 C : 0.000009 16 C : 0.000018 17 C : -0.000020 18 C : 0.000018 19 C : 0.000009 20 C : -0.000015 21 C : -0.000004 22 C : -0.000015 23 C : 0.000024 24 C : -0.000024 25 C : 0.000003 26 C : 0.000042 27 C : -0.000030 28 C : -0.000050 29 C : 0.000059 30 C : -0.000045 31 C : -0.000029 32 C : 0.000034 33 C : -0.000017 34 C : -0.000006 35 C : 0.000007 36 C : 0.000015 37 C : -0.000029 38 C : 0.000001 39 C : 0.000012 40 C : -0.000003 41 C : 0.000020 42 C : -0.000014 43 C : 0.000005 44 C : -0.000026 45 C : 0.000016 46 C : -0.000019 47 C : -0.000018 48 C : 0.000028 49 C : 0.000018 50 C : -0.000069 51 C : 0.000052 52 C : -0.000032 53 C : -0.000030 54 C : 0.000019 55 C : -0.000010 56 C : -0.000023 57 C : 0.000010 58 C : 0.000013 59 C : -0.000011 60 C : 0.000052 61 C : 0.000024 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.871087 s : 2.871087 pz : 0.973545 p : 3.051664 px : 0.978612 py : 1.099507 dz2 : 0.006041 d : 0.077228 dxz : 0.001142 dyz : 0.025317 dx2y2 : 0.019433 dxy : 0.025294 1 C s : 2.871093 s : 2.871093 pz : 0.973542 p : 3.051692 px : 1.004667 py : 1.073483 dz2 : 0.006041 d : 0.077225 dxz : 0.006342 dyz : 0.020116 dx2y2 : 0.024308 dxy : 0.020417 2 C s : 2.871097 s : 2.871097 pz : 0.973545 p : 3.051681 px : 1.042973 py : 1.035163 dz2 : 0.006041 d : 0.077220 dxz : 0.014013 dyz : 0.012443 dx2y2 : 0.026617 dxy : 0.018105 3 C s : 2.871099 s : 2.871099 pz : 0.973557 p : 3.051673 px : 1.079762 py : 0.998355 dz2 : 0.006041 d : 0.077213 dxz : 0.021366 dyz : 0.005088 dx2y2 : 0.023373 dxy : 0.021346 4 C s : 2.871079 s : 2.871079 pz : 0.973532 p : 3.051716 px : 1.101982 py : 0.976202 dz2 : 0.006041 d : 0.077224 dxz : 0.025817 dyz : 0.000642 dx2y2 : 0.018827 dxy : 0.025897 5 C s : 2.871079 s : 2.871079 pz : 0.973538 p : 3.051708 px : 1.101961 py : 0.976210 dz2 : 0.006041 d : 0.077225 dxz : 0.025812 dyz : 0.000647 dx2y2 : 0.018833 dxy : 0.025892 6 C s : 2.871098 s : 2.871098 pz : 0.973549 p : 3.051684 px : 1.079761 py : 0.998373 dz2 : 0.006041 d : 0.077212 dxz : 0.021366 dyz : 0.005088 dx2y2 : 0.023372 dxy : 0.021345 7 C s : 2.871102 s : 2.871102 pz : 0.973554 p : 3.051671 px : 1.043026 py : 1.035091 dz2 : 0.006041 d : 0.077218 dxz : 0.014025 dyz : 0.012430 dx2y2 : 0.026616 dxy : 0.018105 8 C s : 2.871093 s : 2.871093 pz : 0.973532 p : 3.051706 px : 1.004741 py : 1.073434 dz2 : 0.006042 d : 0.077223 dxz : 0.006353 dyz : 0.020105 dx2y2 : 0.024314 dxy : 0.020409 9 C s : 2.871090 s : 2.871090 pz : 0.973555 p : 3.051639 px : 0.978606 py : 1.099478 dz2 : 0.006041 d : 0.077228 dxz : 0.001147 dyz : 0.025311 dx2y2 : 0.019440 dxy : 0.025289 10 C s : 2.871113 s : 2.871113 pz : 0.973561 p : 3.051618 px : 0.978603 py : 1.099454 dz2 : 0.006041 d : 0.077218 dxz : 0.001145 dyz : 0.025308 dx2y2 : 0.019436 dxy : 0.025288 11 C s : 2.871092 s : 2.871092 pz : 0.973525 p : 3.051752 px : 1.004787 py : 1.073439 dz2 : 0.006042 d : 0.077224 dxz : 0.006362 dyz : 0.020096 dx2y2 : 0.024318 dxy : 0.020406 12 C s : 2.871110 s : 2.871110 pz : 0.973565 p : 3.051617 px : 1.043053 py : 1.034999 dz2 : 0.006040 d : 0.077214 dxz : 0.014028 dyz : 0.012425 dx2y2 : 0.026615 dxy : 0.018106 13 C s : 2.871099 s : 2.871099 pz : 0.973544 p : 3.051691 px : 1.079743 py : 0.998404 dz2 : 0.006041 d : 0.077211 dxz : 0.021367 dyz : 0.005087 dx2y2 : 0.023370 dxy : 0.021347 14 C s : 2.871086 s : 2.871086 pz : 0.973530 p : 3.051738 px : 1.101978 py : 0.976230 dz2 : 0.006041 d : 0.077219 dxz : 0.025813 dyz : 0.000643 dx2y2 : 0.018826 dxy : 0.025895 15 C s : 2.871085 s : 2.871085 pz : 0.973533 p : 3.051685 px : 1.102008 py : 0.976145 dz2 : 0.006041 d : 0.077221 dxz : 0.025819 dyz : 0.000639 dx2y2 : 0.018821 dxy : 0.025901 16 C s : 2.871100 s : 2.871100 pz : 0.973555 p : 3.051669 px : 1.079776 py : 0.998338 dz2 : 0.006041 d : 0.077213 dxz : 0.021375 dyz : 0.005079 dx2y2 : 0.023367 dxy : 0.021352 17 C s : 2.871105 s : 2.871105 pz : 0.973540 p : 3.051700 px : 1.043086 py : 1.035075 dz2 : 0.006041 d : 0.077214 dxz : 0.014025 dyz : 0.012430 dx2y2 : 0.026614 dxy : 0.018105 18 C s : 2.871095 s : 2.871095 pz : 0.973552 p : 3.051661 px : 1.004555 py : 1.073554 dz2 : 0.006041 d : 0.077226 dxz : 0.006333 dyz : 0.020125 dx2y2 : 0.024302 dxy : 0.020425 19 C s : 2.871097 s : 2.871097 pz : 0.973542 p : 3.051673 px : 0.978639 py : 1.099492 dz2 : 0.006041 d : 0.077221 dxz : 0.001140 dyz : 0.025317 dx2y2 : 0.019430 dxy : 0.025294 20 C s : 2.871088 s : 2.871088 pz : 0.973545 p : 3.051701 px : 0.985239 py : 1.092917 dz2 : 0.006041 d : 0.077227 dxz : 0.002455 dyz : 0.024003 dx2y2 : 0.020918 dxy : 0.023808 21 C s : 2.871103 s : 2.871103 pz : 0.973542 p : 3.051681 px : 0.974580 py : 1.103559 dz2 : 0.006041 d : 0.077219 dxz : 0.000327 dyz : 0.026127 dx2y2 : 0.018425 dxy : 0.026298 22 C s : 2.871102 s : 2.871102 pz : 0.973542 p : 3.051695 px : 0.993996 py : 1.084157 dz2 : 0.006041 d : 0.077217 dxz : 0.004205 dyz : 0.022250 dx2y2 : 0.022626 dxy : 0.022095 23 C s : 2.871116 s : 2.871116 pz : 0.973559 p : 3.051649 px : 1.029645 py : 1.048445 dz2 : 0.006041 d : 0.077211 dxz : 0.011350 dyz : 0.015102 dx2y2 : 0.026472 dxy : 0.018247 24 C s : 2.871076 s : 2.871076 pz : 0.973530 p : 3.051718 px : 1.068650 py : 1.009538 dz2 : 0.006042 d : 0.077231 dxz : 0.019142 dyz : 0.007319 dx2y2 : 0.024926 dxy : 0.019802 25 C s : 2.871066 s : 2.871066 pz : 0.973539 p : 3.051697 px : 1.096862 py : 0.981297 dz2 : 0.006042 d : 0.077233 dxz : 0.024793 dyz : 0.001669 dx2y2 : 0.020054 dxy : 0.024675 26 C s : 2.871093 s : 2.871093 pz : 0.973542 p : 3.051651 px : 1.104593 py : 0.973516 dz2 : 0.006041 d : 0.077214 dxz : 0.026339 dyz : 0.000117 dx2y2 : 0.018163 dxy : 0.026555 27 C s : 2.871064 s : 2.871064 pz : 0.973533 p : 3.051727 px : 1.089376 py : 0.988818 dz2 : 0.006042 d : 0.077238 dxz : 0.023291 dyz : 0.003173 dx2y2 : 0.021659 dxy : 0.023074 28 C s : 2.871096 s : 2.871096 pz : 0.973531 p : 3.051739 px : 1.056180 py : 1.022028 dz2 : 0.006041 d : 0.077214 dxz : 0.016649 dyz : 0.009806 dx2y2 : 0.026066 dxy : 0.018652 29 C s : 2.871118 s : 2.871118 pz : 0.973575 p : 3.051613 px : 1.016761 py : 1.061278 dz2 : 0.006040 d : 0.077211 dxz : 0.008772 dyz : 0.017679 dx2y2 : 0.025667 dxy : 0.019052 30 C s : 2.871120 s : 2.871120 pz : 0.973545 p : 3.051720 px : 0.985296 py : 1.092879 dz2 : 0.006040 d : 0.077205 dxz : 0.002462 dyz : 0.023990 dx2y2 : 0.020918 dxy : 0.023795 31 C s : 2.871098 s : 2.871098 pz : 0.973528 p : 3.051711 px : 0.974656 py : 1.103527 dz2 : 0.006041 d : 0.077220 dxz : 0.000333 dyz : 0.026123 dx2y2 : 0.018433 dxy : 0.026290 32 C s : 2.871103 s : 2.871103 pz : 0.973558 p : 3.051644 px : 0.993973 py : 1.084114 dz2 : 0.006041 d : 0.077218 dxz : 0.004217 dyz : 0.022237 dx2y2 : 0.022638 dxy : 0.022085 33 C s : 2.871104 s : 2.871104 pz : 0.973539 p : 3.051698 px : 1.029783 py : 1.048376 dz2 : 0.006041 d : 0.077215 dxz : 0.011363 dyz : 0.015092 dx2y2 : 0.026474 dxy : 0.018245 34 C s : 2.871079 s : 2.871079 pz : 0.973540 p : 3.051699 px : 1.068557 py : 1.009602 dz2 : 0.006042 d : 0.077229 dxz : 0.019132 dyz : 0.007328 dx2y2 : 0.024932 dxy : 0.019795 35 C s : 2.871057 s : 2.871057 pz : 0.973531 p : 3.051698 px : 1.096842 py : 0.981324 dz2 : 0.006042 d : 0.077238 dxz : 0.024786 dyz : 0.001679 dx2y2 : 0.020065 dxy : 0.024666 36 C s : 2.871091 s : 2.871091 pz : 0.973540 p : 3.051678 px : 1.104603 py : 0.973535 dz2 : 0.006041 d : 0.077216 dxz : 0.026339 dyz : 0.000116 dx2y2 : 0.018160 dxy : 0.026561 37 C s : 2.871065 s : 2.871065 pz : 0.973528 p : 3.051727 px : 1.089319 py : 0.988880 dz2 : 0.006042 d : 0.077237 dxz : 0.023285 dyz : 0.003179 dx2y2 : 0.021664 dxy : 0.023067 38 C s : 2.871087 s : 2.871087 pz : 0.973544 p : 3.051690 px : 1.056163 py : 1.021982 dz2 : 0.006041 d : 0.077223 dxz : 0.016644 dyz : 0.009814 dx2y2 : 0.026072 dxy : 0.018652 39 C s : 2.871109 s : 2.871109 pz : 0.973549 p : 3.051667 px : 1.016661 py : 1.061456 dz2 : 0.006041 d : 0.077212 dxz : 0.008750 dyz : 0.017703 dx2y2 : 0.025656 dxy : 0.019063 40 C s : 2.871106 s : 2.871106 pz : 0.973546 p : 3.051682 px : 1.029706 py : 1.048430 dz2 : 0.006041 d : 0.077215 dxz : 0.011350 dyz : 0.015104 dx2y2 : 0.026473 dxy : 0.018247 41 C s : 2.871102 s : 2.871102 pz : 0.973547 p : 3.051661 px : 0.993952 py : 1.084161 dz2 : 0.006041 d : 0.077217 dxz : 0.004209 dyz : 0.022246 dx2y2 : 0.022629 dxy : 0.022092 42 C s : 2.871096 s : 2.871096 pz : 0.973539 p : 3.051694 px : 0.974612 py : 1.103543 dz2 : 0.006041 d : 0.077223 dxz : 0.000330 dyz : 0.026126 dx2y2 : 0.018430 dxy : 0.026296 43 C s : 2.871097 s : 2.871097 pz : 0.973554 p : 3.051675 px : 0.985147 py : 1.092974 dz2 : 0.006041 d : 0.077222 dxz : 0.002446 dyz : 0.024011 dx2y2 : 0.020908 dxy : 0.023817 44 C s : 2.871114 s : 2.871114 pz : 0.973545 p : 3.051702 px : 1.016737 py : 1.061419 dz2 : 0.006041 d : 0.077210 dxz : 0.008752 dyz : 0.017700 dx2y2 : 0.025657 dxy : 0.019060 45 C s : 2.871094 s : 2.871094 pz : 0.973553 p : 3.051671 px : 1.056160 py : 1.021957 dz2 : 0.006041 d : 0.077220 dxz : 0.016652 dyz : 0.009804 dx2y2 : 0.026069 dxy : 0.018653 46 C s : 2.871069 s : 2.871069 pz : 0.973529 p : 3.051716 px : 1.089398 py : 0.988789 dz2 : 0.006042 d : 0.077235 dxz : 0.023296 dyz : 0.003167 dx2y2 : 0.021651 dxy : 0.023079 47 C s : 2.871094 s : 2.871094 pz : 0.973534 p : 3.051711 px : 1.104593 py : 0.973584 dz2 : 0.006041 d : 0.077213 dxz : 0.026338 dyz : 0.000116 dx2y2 : 0.018159 dxy : 0.026559 48 C s : 2.871059 s : 2.871059 pz : 0.973536 p : 3.051675 px : 1.096841 py : 0.981299 dz2 : 0.006042 d : 0.077237 dxz : 0.024789 dyz : 0.001675 dx2y2 : 0.020062 dxy : 0.024669 49 C s : 2.871078 s : 2.871078 pz : 0.973547 p : 3.051672 px : 1.068627 py : 1.009498 dz2 : 0.006041 d : 0.077231 dxz : 0.019141 dyz : 0.007320 dx2y2 : 0.024929 dxy : 0.019800 50 C s : 2.871115 s : 2.871115 pz : 0.973532 p : 3.051747 px : 1.029772 py : 1.048444 dz2 : 0.006041 d : 0.077206 dxz : 0.011360 dyz : 0.015091 dx2y2 : 0.026470 dxy : 0.018244 51 C s : 2.871118 s : 2.871118 pz : 0.973568 p : 3.051616 px : 0.994016 py : 1.084031 dz2 : 0.006040 d : 0.077213 dxz : 0.004225 dyz : 0.022227 dx2y2 : 0.022647 dxy : 0.022074 52 C s : 2.871109 s : 2.871109 pz : 0.973531 p : 3.051708 px : 0.974629 py : 1.103548 dz2 : 0.006041 d : 0.077215 dxz : 0.000329 dyz : 0.026125 dx2y2 : 0.018426 dxy : 0.026294 53 C s : 2.871088 s : 2.871088 pz : 0.973535 p : 3.051718 px : 0.985305 py : 1.092878 dz2 : 0.006041 d : 0.077224 dxz : 0.002463 dyz : 0.023996 dx2y2 : 0.020925 dxy : 0.023799 54 C s : 2.871108 s : 2.871108 pz : 0.973559 p : 3.051658 px : 1.016711 py : 1.061387 dz2 : 0.006041 d : 0.077216 dxz : 0.008763 dyz : 0.017690 dx2y2 : 0.025664 dxy : 0.019058 55 C s : 2.871090 s : 2.871090 pz : 0.973539 p : 3.051701 px : 1.056217 py : 1.021945 dz2 : 0.006041 d : 0.077219 dxz : 0.016653 dyz : 0.009804 dx2y2 : 0.026067 dxy : 0.018655 56 C s : 2.871064 s : 2.871064 pz : 0.973534 p : 3.051721 px : 1.089297 py : 0.988890 dz2 : 0.006042 d : 0.077238 dxz : 0.023280 dyz : 0.003183 dx2y2 : 0.021669 dxy : 0.023063 57 C s : 2.871090 s : 2.871090 pz : 0.973532 p : 3.051684 px : 1.104594 py : 0.973558 dz2 : 0.006041 d : 0.077216 dxz : 0.026338 dyz : 0.000118 dx2y2 : 0.018162 dxy : 0.026557 58 C s : 2.871060 s : 2.871060 pz : 0.973540 p : 3.051689 px : 1.096868 py : 0.981281 dz2 : 0.006042 d : 0.077238 dxz : 0.024791 dyz : 0.001673 dx2y2 : 0.020059 dxy : 0.024673 59 C s : 2.871076 s : 2.871076 pz : 0.973532 p : 3.051705 px : 1.068538 py : 1.009636 dz2 : 0.006042 d : 0.077230 dxz : 0.019128 dyz : 0.007333 dx2y2 : 0.024935 dxy : 0.019792 60 C s : 2.871113 s : 2.871113 pz : 0.973565 p : 3.051617 px : 0.973126 py : 1.104927 dz2 : 0.006041 d : 0.077218 dxz : 0.000053 dyz : 0.026400 dx2y2 : 0.018072 dxy : 0.026652 61 C s : 2.871101 s : 2.871101 pz : 0.973551 p : 3.051654 px : 0.973170 py : 1.104932 dz2 : 0.006041 d : 0.077221 dxz : 0.000053 dyz : 0.026403 dx2y2 : 0.018074 dxy : 0.026650 ***************************** * 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 5.9996 6.0000 0.0004 3.3966 3.3966 -0.0000 1 C 6.0002 6.0000 -0.0002 3.3958 3.3958 0.0000 2 C 5.9999 6.0000 0.0001 3.3948 3.3948 -0.0000 3 C 5.9997 6.0000 0.0003 3.3942 3.3942 -0.0000 4 C 6.0003 6.0000 -0.0003 3.3927 3.3927 0.0000 5 C 6.0003 6.0000 -0.0003 3.3925 3.3925 0.0000 6 C 5.9998 6.0000 0.0002 3.3937 3.3937 -0.0000 7 C 5.9998 6.0000 0.0002 3.3947 3.3947 0.0000 8 C 6.0004 6.0000 -0.0004 3.3958 3.3958 0.0000 9 C 5.9994 6.0000 0.0006 3.3967 3.3967 -0.0000 10 C 5.9992 6.0000 0.0008 3.3978 3.3978 -0.0000 11 C 6.0011 6.0000 -0.0011 3.3953 3.3953 -0.0000 12 C 5.9988 6.0000 0.0012 3.3951 3.3951 -0.0000 13 C 6.0000 6.0000 0.0000 3.3939 3.3939 -0.0000 14 C 6.0011 6.0000 -0.0011 3.3919 3.3919 -0.0000 15 C 5.9997 6.0000 0.0003 3.3929 3.3929 0.0000 16 C 5.9997 6.0000 0.0003 3.3943 3.3943 -0.0000 17 C 6.0004 6.0000 -0.0004 3.3949 3.3949 -0.0000 18 C 5.9995 6.0000 0.0005 3.3965 3.3965 -0.0000 19 C 5.9999 6.0000 0.0001 3.3964 3.3964 -0.0000 20 C 6.0004 6.0000 -0.0004 3.3957 3.3957 -0.0000 21 C 6.0003 6.0000 -0.0003 3.3969 3.3969 0.0000 22 C 6.0003 6.0000 -0.0003 3.3960 3.3960 0.0000 23 C 5.9995 6.0000 0.0005 3.3962 3.3962 0.0000 24 C 6.0004 6.0000 -0.0004 3.3937 3.3937 -0.0000 25 C 6.0000 6.0000 0.0000 3.3930 3.3930 0.0000 26 C 5.9991 6.0000 0.0009 3.3921 3.3921 0.0000 27 C 6.0005 6.0000 -0.0005 3.3933 3.3933 -0.0000 28 C 6.0009 6.0000 -0.0009 3.3938 3.3938 -0.0000 29 C 5.9988 6.0000 0.0012 3.3961 3.3961 -0.0000 30 C 6.0009 6.0000 -0.0009 3.3963 3.3963 -0.0000 31 C 6.0007 6.0000 -0.0007 3.3970 3.3970 0.0000 32 C 5.9995 6.0000 0.0005 3.3962 3.3962 -0.0000 33 C 6.0003 6.0000 -0.0003 3.3953 3.3953 -0.0000 34 C 6.0001 6.0000 -0.0001 3.3933 3.3933 -0.0000 35 C 5.9996 6.0000 0.0004 3.3930 3.3930 -0.0000 36 C 5.9999 6.0000 0.0001 3.3927 3.3927 0.0000 37 C 6.0004 6.0000 -0.0004 3.3937 3.3937 -0.0000 38 C 6.0000 6.0000 -0.0000 3.3942 3.3942 -0.0000 39 C 5.9998 6.0000 0.0002 3.3961 3.3961 0.0000 40 C 6.0002 6.0000 -0.0002 3.3954 3.3954 -0.0000 41 C 5.9997 6.0000 0.0003 3.3962 3.3962 -0.0000 42 C 6.0005 6.0000 -0.0005 3.3968 3.3968 0.0000 43 C 5.9999 6.0000 0.0001 3.3959 3.3959 0.0000 44 C 6.0005 6.0000 -0.0005 3.3963 3.3963 -0.0000 45 C 5.9996 6.0000 0.0004 3.3946 3.3946 -0.0000 46 C 6.0002 6.0000 -0.0002 3.3936 3.3936 -0.0000 47 C 6.0007 6.0000 -0.0007 3.3918 3.3918 -0.0000 48 C 5.9991 6.0000 0.0009 3.3932 3.3932 -0.0000 49 C 5.9995 6.0000 0.0005 3.3938 3.3938 -0.0000 50 C 6.0013 6.0000 -0.0013 3.3944 3.3944 -0.0000 51 C 5.9990 6.0000 0.0010 3.3970 3.3970 0.0000 52 C 6.0007 6.0000 -0.0007 3.3975 3.3975 0.0000 53 C 6.0006 6.0000 -0.0006 3.3954 3.3954 -0.0000 54 C 5.9997 6.0000 0.0003 3.3962 3.3962 0.0000 55 C 6.0001 6.0000 -0.0001 3.3939 3.3939 -0.0000 56 C 6.0003 6.0000 -0.0003 3.3932 3.3932 -0.0000 57 C 5.9999 6.0000 0.0001 3.3926 3.3926 0.0000 58 C 5.9996 6.0000 0.0004 3.3934 3.3934 0.0000 59 C 6.0002 6.0000 -0.0002 3.3938 3.3938 -0.0000 60 C 5.9992 6.0000 0.0008 3.3985 3.3985 -0.0000 61 C 5.9995 6.0000 0.0005 3.3975 3.3975 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.1071 B( 0-C , 20-C ) : 1.7711 B( 0-C , 21-C ) : 0.1116 B( 0-C , 41-C ) : -0.3075 B( 0-C , 42-C ) : 1.7747 B( 0-C , 61-C ) : -0.3071 B( 1-C , 2-C ) : 0.1117 B( 1-C , 20-C ) : -0.3076 B( 1-C , 39-C ) : 1.7743 B( 1-C , 40-C ) : -0.3076 B( 1-C , 41-C ) : 1.7712 B( 2-C , 3-C ) : 0.1072 B( 2-C , 38-C ) : 1.7706 B( 2-C , 39-C ) : -0.3075 B( 2-C , 40-C ) : 1.7739 B( 2-C , 59-C ) : -0.3079 B( 3-C , 4-C ) : 0.1119 B( 3-C , 37-C ) : 1.7737 B( 3-C , 38-C ) : -0.3079 B( 3-C , 58-C ) : -0.3078 B( 3-C , 59-C ) : 1.7704 B( 4-C , 5-C ) : 0.1075 B( 4-C , 36-C ) : 1.7699 B( 4-C , 37-C ) : -0.3083 B( 4-C , 57-C ) : -0.3082 B( 4-C , 58-C ) : 1.7732 B( 5-C , 6-C ) : 0.1120 B( 5-C , 35-C ) : 1.7731 B( 5-C , 36-C ) : -0.3082 B( 5-C , 56-C ) : -0.3083 B( 5-C , 57-C ) : 1.7699 B( 6-C , 7-C ) : 0.1073 B( 6-C , 34-C ) : 1.7701 B( 6-C , 35-C ) : -0.3079 B( 6-C , 55-C ) : -0.3080 B( 6-C , 56-C ) : 1.7735 B( 7-C , 8-C ) : 0.1117 B( 7-C , 33-C ) : 1.7739 B( 7-C , 34-C ) : -0.3079 B( 7-C , 54-C ) : -0.3075 B( 7-C , 55-C ) : 1.7705 B( 8-C , 9-C ) : 0.1071 B( 8-C , 32-C ) : 1.7712 B( 8-C , 33-C ) : -0.3076 B( 8-C , 53-C ) : -0.3076 B( 8-C , 54-C ) : 1.7743 B( 9-C , 31-C ) : 1.7747 B( 9-C , 32-C ) : -0.3074 B( 9-C , 52-C ) : 0.1115 B( 9-C , 53-C ) : 1.7710 B( 9-C , 60-C ) : -0.3070 B( 10-C , 11-C ) : 0.1116 B( 10-C , 30-C ) : 1.7746 B( 10-C , 31-C ) : 0.1069 B( 10-C , 51-C ) : -0.3072 B( 10-C , 52-C ) : 1.7718 B( 10-C , 60-C ) : -0.3068 B( 11-C , 12-C ) : 0.1072 B( 11-C , 29-C ) : 1.7709 B( 11-C , 30-C ) : -0.3075 B( 11-C , 50-C ) : -0.3080 B( 11-C , 51-C ) : 1.7744 B( 12-C , 13-C ) : 0.1119 B( 12-C , 28-C ) : 1.7737 B( 12-C , 29-C ) : -0.3071 B( 12-C , 49-C ) : -0.3075 B( 12-C , 50-C ) : 1.7706 B( 13-C , 14-C ) : 0.1074 B( 13-C , 27-C ) : 1.7706 B( 13-C , 28-C ) : -0.3081 B( 13-C , 48-C ) : -0.3078 B( 13-C , 49-C ) : 1.7733 B( 14-C , 15-C ) : 0.1122 B( 14-C , 26-C ) : 1.7727 B( 14-C , 27-C ) : -0.3085 B( 14-C , 47-C ) : -0.3086 B( 14-C , 48-C ) : 1.7700 B( 15-C , 16-C ) : 0.1073 B( 15-C , 25-C ) : 1.7700 B( 15-C , 26-C ) : -0.3080 B( 15-C , 46-C ) : -0.3082 B( 15-C , 47-C ) : 1.7730 B( 16-C , 17-C ) : 0.1119 B( 16-C , 24-C ) : 1.7736 B( 16-C , 25-C ) : -0.3079 B( 16-C , 45-C ) : -0.3078 B( 16-C , 46-C ) : 1.7705 B( 17-C , 18-C ) : 0.1071 B( 17-C , 23-C ) : 1.7709 B( 17-C , 24-C ) : -0.3080 B( 17-C , 44-C ) : -0.3076 B( 17-C , 45-C ) : 1.7739 B( 18-C , 19-C ) : 0.1116 B( 18-C , 22-C ) : 1.7744 B( 18-C , 23-C ) : -0.3072 B( 18-C , 43-C ) : -0.3073 B( 18-C , 44-C ) : 1.7713 B( 19-C , 21-C ) : 1.7715 B( 19-C , 22-C ) : -0.3076 B( 19-C , 42-C ) : 0.1070 B( 19-C , 43-C ) : 1.7742 B( 19-C , 61-C ) : -0.3071 B( 20-C , 39-C ) : 0.1117 B( 20-C , 41-C ) : 1.7743 B( 20-C , 42-C ) : -0.3076 B( 20-C , 61-C ) : 0.1070 B( 21-C , 22-C ) : 0.1072 B( 21-C , 42-C ) : -0.3075 B( 21-C , 43-C ) : -0.3075 B( 21-C , 61-C ) : 1.7748 B( 22-C , 23-C ) : 0.1116 B( 22-C , 43-C ) : 1.7711 B( 22-C , 44-C ) : -0.3076 B( 23-C , 24-C ) : 0.1072 B( 23-C , 44-C ) : 1.7745 B( 23-C , 45-C ) : -0.3075 B( 24-C , 25-C ) : 0.1119 B( 24-C , 45-C ) : 1.7703 B( 24-C , 46-C ) : -0.3080 B( 25-C , 26-C ) : 0.1073 B( 25-C , 46-C ) : 1.7733 B( 25-C , 47-C ) : -0.3082 B( 26-C , 27-C ) : 0.1121 B( 26-C , 47-C ) : 1.7694 B( 26-C , 48-C ) : -0.3079 B( 27-C , 28-C ) : 0.1074 B( 27-C , 48-C ) : 1.7732 B( 27-C , 49-C ) : -0.3080 B( 28-C , 29-C ) : 0.1117 B( 28-C , 49-C ) : 1.7704 B( 28-C , 50-C ) : -0.3080 B( 29-C , 30-C ) : 0.1070 B( 29-C , 50-C ) : 1.7740 B( 29-C , 51-C ) : -0.3070 B( 30-C , 51-C ) : 1.7713 B( 30-C , 52-C ) : -0.3074 B( 30-C , 60-C ) : 0.1114 B( 31-C , 32-C ) : 0.1117 B( 31-C , 52-C ) : -0.3075 B( 31-C , 53-C ) : -0.3077 B( 31-C , 60-C ) : 1.7719 B( 32-C , 33-C ) : 0.1070 B( 32-C , 53-C ) : 1.7742 B( 32-C , 54-C ) : -0.3073 B( 33-C , 34-C ) : 0.1119 B( 33-C , 54-C ) : 1.7711 B( 33-C , 55-C ) : -0.3078 B( 34-C , 35-C ) : 0.1073 B( 34-C , 55-C ) : 1.7733 B( 34-C , 56-C ) : -0.3081 B( 35-C , 36-C ) : 0.1120 B( 35-C , 56-C ) : 1.7701 B( 35-C , 57-C ) : -0.3082 B( 36-C , 37-C ) : 0.1075 B( 36-C , 57-C ) : 1.7730 B( 36-C , 58-C ) : -0.3081 B( 37-C , 38-C ) : 0.1119 B( 37-C , 58-C ) : 1.7703 B( 37-C , 59-C ) : -0.3081 B( 38-C , 39-C ) : 0.1071 B( 38-C , 40-C ) : -0.3078 B( 38-C , 59-C ) : 1.7735 B( 39-C , 40-C ) : 1.7712 B( 39-C , 41-C ) : -0.3074 B( 40-C , 41-C ) : 0.1070 B( 40-C , 59-C ) : 0.1119 B( 41-C , 42-C ) : 0.1117 B( 42-C , 61-C ) : 1.7717 B( 43-C , 44-C ) : 0.1071 B( 43-C , 61-C ) : 0.1115 B( 44-C , 45-C ) : 0.1117 B( 45-C , 46-C ) : 0.1073 B( 46-C , 47-C ) : 0.1121 B( 47-C , 48-C ) : 0.1074 B( 48-C , 49-C ) : 0.1119 B( 49-C , 50-C ) : 0.1073 B( 50-C , 51-C ) : 0.1117 B( 51-C , 52-C ) : 0.1070 B( 52-C , 60-C ) : 1.7752 B( 53-C , 54-C ) : 0.1117 B( 53-C , 60-C ) : 0.1069 B( 54-C , 55-C ) : 0.1071 B( 55-C , 56-C ) : 0.1120 B( 56-C , 57-C ) : 0.1075 B( 57-C , 58-C ) : 0.1120 B( 58-C , 59-C ) : 0.1073 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 21 sec Total time .... 21.678 sec Sum of individual times .... 19.977 sec ( 92.2%) SCF preparation .... 8.463 sec ( 39.0%) Fock matrix formation .... 4.243 sec ( 19.6%) Startup .... 0.313 sec ( 7.4% of F) Split-RI-J .... 1.508 sec ( 35.6% of F) XC integration .... 1.351 sec ( 31.8% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.093 sec ( 6.9% of XC) Density eval. .... 0.166 sec ( 12.3% of XC) XC-Functional eval. .... 0.057 sec ( 4.2% of XC) XC-Potential eval. .... 0.150 sec ( 11.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.918 sec ( 4.2%) Total Energy calculation .... 0.504 sec ( 2.3%) Population analysis .... 0.802 sec ( 3.7%) Orbital Transformation .... 0.733 sec ( 3.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.757 sec ( 3.5%) SOSCF solution .... 3.557 sec ( 16.4%) Finished LeanSCF after 22.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 68.6 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 62 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) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (62 nuclei) ----------------------- MaxCore ... 7500 MB Number of batches ... 1 BATCH 0: Atoms 0 - 61 (186 perturbations) => H(core) and overlap derivative integrals ... done ( 9.8 sec) => Making and storing internal U-coefficients ... done ( 0.2 sec) => RI-J derivative integrals ... done ( 33.0 sec) => RI-J response operators ... done ( 10.1 sec) => XC derivative integrals ... done ( 27.4 sec) => XC response operators ... done ( 16.9 sec) => Completing and storing right hand sides ... done ( 0.3 sec) => Total time for right hand sides = 124.7 sec geometrical perturbations done (124.8 sec) Property integrals calculated in 125.1 sec Maximum memory used throughout the entire PROPINT-calculation: 5053.7 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 -0.023691404 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225748 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420582733340 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 ( 186 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 186 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (C62.grid_cpscf.tmp) Recalculating density on grid ... (C62.grho_cpscf0.tmp) done Calculating the xc-kernel ... (C62.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1178 Dimension of the CPSCF-problem ... 184512 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 186 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.5523e+00 ( 86.9 sec 0/186 done) ITERATION 1: ||err||_max = 4.0841e-01 ( 87.6 sec 0/186 done) ITERATION 2: ||err||_max = 1.9655e-01 ( 85.4 sec 0/186 done) ITERATION 3: ||err||_max = 9.6647e-02 ( 87.0 sec 0/186 done) ITERATION 4: ||err||_max = 5.5065e-02 ( 88.4 sec 0/186 done) ITERATION 5: ||err||_max = 3.1243e-02 ( 87.9 sec 0/186 done) ITERATION 6: ||err||_max = 1.4050e-02 ( 86.5 sec 12/186 done) ITERATION 7: ||err||_max = 6.7762e-03 ( 81.8 sec 62/186 done) ITERATION 8: ||err||_max = 4.4503e-03 ( 57.2 sec 62/186 done) ITERATION 9: ||err||_max = 3.1318e-03 ( 58.0 sec 62/186 done) ITERATION 10: ||err||_max = 1.4703e-03 ( 56.7 sec 62/186 done) ITERATION 11: ||err||_max = 5.5865e-04 ( 58.0 sec 64/186 done) ITERATION 12: ||err||_max = 3.2989e-04 ( 55.9 sec 72/186 done) ITERATION 13: ||err||_max = 1.5047e-04 ( 51.9 sec 108/186 done) ITERATION 14: ||err||_max = 6.0677e-05 ( 35.2 sec 186/186 done) CP-SCF equations solved in 1066.4 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 4276.6 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62.gbw Number of atoms ... 62 Number of basis functions ... 1178 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 : -2360.4001170773649392 Eh Basis : AO X Y Z Electronic contribution: 0.000205568 0.000309737 0.000000135 Nuclear contribution : 0.000000000 0.000000000 -0.000000000 ----------------------------------------- Total Dipole Moment : 0.000205568 0.000309737 0.000000135 ----------------------------------------- Magnitude (a.u.) : 0.000371746 Magnitude (Debye) : 0.000944903 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.000287 0.000284 0.000143 Rotational constants in MHz : 8.602916 8.520210 4.280682 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000204 -0.000311 0.000000 x,y,z [Debye]: 0.000518 -0.000790 0.000000 Dipole moment calculation done in 0.2 sec ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.1 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 1.6 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 6.1 sec) => RI-J Hessian ... done ( 10.4 sec) => XC-Hessian ... done ( 3.8 sec) => Van der Waals-Hessian ... done ( 0.2 sec) => GCP-Hessian ... done ( 0.5 sec) => Explicit contributions done Dipole derivatives ... done ( 0.4 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: -373.04 cm**-1 ***imaginary mode*** 7: 5.04 cm**-1 8: 5.41 cm**-1 9: 7.14 cm**-1 10: 7.18 cm**-1 11: 15.14 cm**-1 12: 15.23 cm**-1 13: 15.26 cm**-1 14: 15.34 cm**-1 15: 27.90 cm**-1 16: 28.07 cm**-1 17: 28.73 cm**-1 18: 28.89 cm**-1 19: 44.67 cm**-1 20: 44.81 cm**-1 21: 45.87 cm**-1 22: 46.07 cm**-1 23: 65.04 cm**-1 24: 65.16 cm**-1 25: 66.54 cm**-1 26: 66.57 cm**-1 27: 88.68 cm**-1 28: 88.79 cm**-1 29: 90.33 cm**-1 30: 90.36 cm**-1 31: 115.16 cm**-1 32: 115.44 cm**-1 33: 116.59 cm**-1 34: 117.45 cm**-1 35: 136.45 cm**-1 36: 144.36 cm**-1 37: 144.38 cm**-1 38: 146.14 cm**-1 39: 146.21 cm**-1 40: 175.18 cm**-1 41: 175.68 cm**-1 42: 176.83 cm**-1 43: 177.77 cm**-1 44: 191.85 cm**-1 45: 192.79 cm**-1 46: 207.79 cm**-1 47: 207.96 cm**-1 48: 209.61 cm**-1 49: 209.92 cm**-1 50: 240.92 cm**-1 51: 241.05 cm**-1 52: 242.85 cm**-1 53: 242.89 cm**-1 54: 273.64 cm**-1 55: 274.34 cm**-1 56: 275.82 cm**-1 57: 275.85 cm**-1 58: 303.51 cm**-1 59: 303.52 cm**-1 60: 306.04 cm**-1 61: 306.11 cm**-1 62: 307.80 cm**-1 63: 307.92 cm**-1 64: 336.38 cm**-1 65: 336.48 cm**-1 66: 337.97 cm**-1 67: 338.33 cm**-1 68: 364.25 cm**-1 69: 364.38 cm**-1 70: 365.79 cm**-1 71: 366.15 cm**-1 72: 389.37 cm**-1 73: 389.46 cm**-1 74: 390.97 cm**-1 75: 391.06 cm**-1 76: 410.82 cm**-1 77: 411.66 cm**-1 78: 412.82 cm**-1 79: 412.83 cm**-1 80: 428.01 cm**-1 81: 428.08 cm**-1 82: 429.57 cm**-1 83: 429.75 cm**-1 84: 431.24 cm**-1 85: 431.32 cm**-1 86: 444.61 cm**-1 87: 444.76 cm**-1 88: 446.25 cm**-1 89: 446.57 cm**-1 90: 456.20 cm**-1 91: 456.81 cm**-1 92: 457.86 cm**-1 93: 459.02 cm**-1 94: 464.18 cm**-1 95: 465.40 cm**-1 96: 465.42 cm**-1 97: 467.60 cm**-1 98: 467.68 cm**-1 99: 471.56 cm**-1 100: 471.94 cm**-1 101: 473.86 cm**-1 102: 474.12 cm**-1 103: 474.30 cm**-1 104: 475.01 cm**-1 105: 475.89 cm**-1 106: 476.02 cm**-1 107: 477.65 cm**-1 108: 477.68 cm**-1 109: 478.35 cm**-1 110: 478.42 cm**-1 111: 478.90 cm**-1 112: 479.21 cm**-1 113: 479.25 cm**-1 114: 479.26 cm**-1 115: 479.49 cm**-1 116: 479.66 cm**-1 117: 479.67 cm**-1 118: 479.75 cm**-1 119: 482.52 cm**-1 120: 482.53 cm**-1 121: 483.42 cm**-1 122: 484.66 cm**-1 123: 484.94 cm**-1 124: 486.50 cm**-1 125: 486.58 cm**-1 126: 488.05 cm**-1 127: 488.06 cm**-1 128: 488.74 cm**-1 129: 488.83 cm**-1 130: 489.18 cm**-1 131: 489.27 cm**-1 132: 555.95 cm**-1 133: 555.98 cm**-1 134: 684.12 cm**-1 135: 684.25 cm**-1 136: 811.32 cm**-1 137: 811.32 cm**-1 138: 936.54 cm**-1 139: 936.57 cm**-1 140: 1059.15 cm**-1 141: 1059.34 cm**-1 142: 1178.83 cm**-1 143: 1178.89 cm**-1 144: 1294.85 cm**-1 145: 1295.00 cm**-1 146: 1406.94 cm**-1 147: 1407.00 cm**-1 148: 1514.32 cm**-1 149: 1514.49 cm**-1 150: 1514.60 cm**-1 151: 1514.62 cm**-1 152: 1617.04 cm**-1 153: 1617.21 cm**-1 154: 1714.16 cm**-1 155: 1714.34 cm**-1 156: 1805.25 cm**-1 157: 1805.40 cm**-1 158: 1847.37 cm**-1 159: 1847.89 cm**-1 160: 1890.20 cm**-1 161: 1890.37 cm**-1 162: 1967.61 cm**-1 163: 1967.77 cm**-1 164: 2021.96 cm**-1 165: 2022.07 cm**-1 166: 2037.38 cm**-1 167: 2037.45 cm**-1 168: 2098.55 cm**-1 169: 2098.75 cm**-1 170: 2127.17 cm**-1 171: 2127.21 cm**-1 172: 2150.56 cm**-1 173: 2150.62 cm**-1 174: 2191.43 cm**-1 175: 2191.78 cm**-1 176: 2192.17 cm**-1 177: 2192.37 cm**-1 178: 2222.49 cm**-1 179: 2222.59 cm**-1 180: 2227.82 cm**-1 181: 2227.88 cm**-1 182: 2239.77 cm**-1 183: 2240.14 cm**-1 184: 2242.60 cm**-1 185: 2242.64 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 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 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-0.008435 -0.003913 173 -0.000002 -0.000001 -0.000001 0.000002 0.000002 0.000001 174 -0.017323 0.170849 0.154905 -0.077754 -0.049828 -0.168962 175 0.003528 -0.043795 -0.038598 0.021796 0.014276 0.042783 176 -0.000001 0.000010 0.000009 -0.000005 -0.000003 -0.000010 177 -0.149392 0.020045 0.147197 0.034385 0.103565 -0.113344 178 0.092181 -0.013468 -0.091564 -0.018799 -0.062601 0.071290 179 -0.000018 0.000002 0.000018 0.000004 0.000012 -0.000014 180 0.000077 -0.000933 0.002215 -0.000009 -0.001510 0.000084 181 0.180504 0.010171 0.002499 0.180109 -0.010960 -0.178326 182 -0.000004 -0.000000 -0.000000 -0.000004 0.000000 0.000004 183 0.000058 -0.000945 0.002192 -0.000073 0.001540 -0.000125 184 0.181219 0.008862 0.007042 0.177512 0.017635 0.181789 185 0.000002 0.000000 0.000000 0.000002 0.000000 0.000002 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 5.04 0.000000 0.00 0.000000 ( 0.000010 -0.000023 0.000001) 8: 5.41 0.000000 0.00 0.000000 ( 0.000017 -0.000016 0.000019) 9: 7.14 0.000000 0.00 0.000000 ( 0.000001 -0.000004 -0.000000) 10: 7.18 0.000000 0.00 0.000000 (-0.000010 -0.000003 0.000000) 11: 15.14 0.000000 0.00 0.000000 (-0.000000 0.000058 -0.000000) 12: 15.23 0.000000 0.00 0.000000 (-0.000001 -0.000017 -0.000006) 13: 15.26 0.000000 0.00 0.000000 ( 0.000019 0.000007 0.000007) 14: 15.34 0.000000 0.00 0.000000 (-0.000138 0.000001 0.000000) 15: 27.90 0.000000 0.00 0.000000 (-0.000015 0.000012 -0.000000) 16: 28.07 0.000000 0.00 0.000000 (-0.000007 0.000009 -0.000000) 17: 28.73 0.000000 0.00 0.000000 ( 0.000002 0.000004 0.000005) 18: 28.89 0.000000 0.00 0.000000 (-0.000002 0.000003 -0.000001) 19: 44.67 0.000000 0.00 0.000000 ( 0.000098 0.000003 0.000000) 20: 44.81 0.000000 0.00 0.000000 (-0.000006 0.000037 -0.000000) 21: 45.87 0.000000 0.00 0.000000 (-0.000023 0.000013 0.000002) 22: 46.07 0.000000 0.00 0.000000 ( 0.000002 0.000009 0.000002) 23: 65.04 0.000000 0.00 0.000000 ( 0.000017 0.000004 0.000000) 24: 65.16 0.000000 0.00 0.000000 ( 0.000013 0.000002 0.000000) 25: 66.54 0.000000 0.00 0.000000 (-0.000003 0.000002 -0.000004) 26: 66.57 0.000000 0.00 0.000000 (-0.000005 -0.000005 0.000003) 27: 88.68 0.000000 0.00 0.000000 ( 0.000026 0.000126 0.000000) 28: 88.79 0.000000 0.00 0.000000 (-0.000022 0.000001 -0.000000) 29: 90.33 0.000000 0.00 0.000000 (-0.000008 0.000003 0.000002) 30: 90.36 0.000000 0.00 0.000000 (-0.000001 0.000004 0.000001) 31: 115.16 0.000000 0.00 0.000000 ( 0.000024 0.000018 0.000000) 32: 115.44 0.000000 0.00 0.000000 ( 0.000006 -0.000026 0.000000) 33: 116.59 0.000000 0.00 0.000000 (-0.000003 0.000004 0.000000) 34: 117.45 0.000000 0.00 0.000000 ( 0.000001 -0.000001 0.000014) 35: 136.45 0.000000 0.00 0.000000 ( 0.000005 -0.000004 0.000000) 36: 144.36 0.000000 0.00 0.000000 (-0.000036 0.000064 -0.000000) 37: 144.38 0.000000 0.00 0.000000 (-0.000037 0.000053 0.000000) 38: 146.14 0.000000 0.00 0.000000 ( 0.000005 -0.000001 -0.000001) 39: 146.21 0.000000 0.00 0.000000 (-0.000000 0.000008 -0.000000) 40: 175.18 0.000000 0.00 0.000000 (-0.000039 -0.000017 -0.000000) 41: 175.68 0.000000 0.00 0.000000 (-0.000037 0.000034 0.000000) 42: 176.83 0.000000 0.00 0.000000 ( 0.000002 -0.000005 0.000006) 43: 177.77 0.000000 0.00 0.000000 ( 0.000000 -0.000004 -0.000001) 44: 191.85 0.006382 32.25 0.010381 ( 0.000625 0.101884 -0.000000) 45: 192.79 0.006491 32.80 0.010507 ( 0.102501 -0.000629 -0.000000) 46: 207.79 0.000000 0.00 0.000000 ( 0.000547 -0.000005 0.000000) 47: 207.96 0.000000 0.00 0.000000 ( 0.000027 -0.000383 -0.000000) 48: 209.61 0.000000 0.00 0.000000 (-0.000005 -0.000004 0.000000) 49: 209.92 0.000000 0.00 0.000000 ( 0.000001 -0.000008 -0.000002) 50: 240.92 0.000000 0.00 0.000000 ( 0.000003 0.000009 -0.000000) 51: 241.05 0.000000 0.00 0.000000 (-0.000004 -0.000008 -0.000000) 52: 242.85 0.000000 0.00 0.000000 ( 0.000000 -0.000001 0.000007) 53: 242.89 0.000000 0.00 0.000000 (-0.000004 0.000001 0.000001) 54: 273.64 0.000000 0.00 0.000000 ( 0.000012 0.000005 -0.000000) 55: 274.34 0.000000 0.00 0.000000 ( 0.000014 0.000059 -0.000000) 56: 275.82 0.000000 0.00 0.000000 ( 0.000004 -0.000002 -0.000000) 57: 275.85 0.000000 0.00 0.000000 ( 0.000001 -0.000003 -0.000000) 58: 303.51 0.000000 0.00 0.000000 ( 0.000062 0.000016 -0.000008) 59: 303.52 0.000000 0.00 0.000000 (-0.000014 0.000066 -0.000002) 60: 306.04 0.000000 0.00 0.000000 ( 0.000010 0.000010 0.000000) 61: 306.11 0.000000 0.00 0.000000 (-0.000017 -0.000004 0.000000) 62: 307.80 0.000000 0.00 0.000000 (-0.000000 0.000000 0.000006) 63: 307.92 0.000000 0.00 0.000000 ( 0.000001 -0.000002 -0.000000) 64: 336.38 0.000000 0.00 0.000000 (-0.000068 -0.000013 -0.000000) 65: 336.48 0.000000 0.00 0.000000 ( 0.000003 0.000054 -0.000000) 66: 337.97 0.000000 0.00 0.000000 (-0.000003 -0.000003 -0.000000) 67: 338.33 0.000000 0.00 0.000000 ( 0.000002 -0.000001 0.000001) 68: 364.25 0.000000 0.00 0.000000 ( 0.000006 0.000017 0.000000) 69: 364.38 0.000000 0.00 0.000000 (-0.000010 0.000012 -0.000000) 70: 365.79 0.000000 0.00 0.000000 (-0.000001 -0.000002 0.000001) 71: 366.15 0.000000 0.00 0.000000 ( 0.000001 0.000002 -0.000004) 72: 389.37 0.000000 0.00 0.000000 (-0.000035 0.000011 0.000000) 73: 389.46 0.000000 0.00 0.000000 ( 0.000002 0.000029 -0.000000) 74: 390.97 0.000000 0.00 0.000000 (-0.000002 0.000003 -0.000002) 75: 391.06 0.000000 0.00 0.000000 ( 0.000008 -0.000001 -0.000001) 76: 410.82 0.000000 0.00 0.000000 (-0.000011 0.000005 0.000000) 77: 411.66 0.000000 0.00 0.000000 (-0.000005 0.000008 0.000000) 78: 412.82 0.000000 0.00 0.000000 (-0.000000 0.000001 -0.000001) 79: 412.83 0.000000 0.00 0.000000 (-0.000001 0.000001 0.000006) 80: 428.01 0.000000 0.00 0.000000 ( 0.000052 -0.000411 0.000000) 81: 428.08 0.000000 0.00 0.000000 (-0.000327 -0.000069 0.000001) 82: 429.57 0.000000 0.00 0.000000 ( 0.000003 -0.000080 0.000000) 83: 429.75 0.000000 0.00 0.000000 ( 0.000061 -0.000004 0.000000) 84: 431.24 0.000000 0.00 0.000000 ( 0.000003 -0.000000 -0.000002) 85: 431.32 0.000000 0.00 0.000000 ( 0.000005 0.000002 0.000001) 86: 444.61 0.000000 0.00 0.000000 (-0.000010 -0.000005 -0.000000) 87: 444.76 0.000000 0.00 0.000000 ( 0.000005 0.000032 0.000000) 88: 446.25 0.000000 0.00 0.000000 ( 0.000002 0.000001 -0.000000) 89: 446.57 0.000000 0.00 0.000000 ( 0.000001 0.000001 0.000001) 90: 456.20 0.000000 0.00 0.000000 ( 0.000003 0.000029 0.000000) 91: 456.81 0.000000 0.00 0.000000 ( 0.000046 0.000011 0.000000) 92: 457.86 0.000000 0.00 0.000000 ( 0.000002 0.000001 0.000002) 93: 459.02 0.000000 0.00 0.000000 (-0.000005 0.000000 -0.000001) 94: 464.18 0.000000 0.00 0.000000 (-0.000162 -0.000036 0.000000) 95: 465.40 0.000000 0.00 0.000000 ( 0.000000 0.000068 0.000000) 96: 465.42 0.000000 0.00 0.000000 ( 0.000004 0.000002 0.000000) 97: 467.60 0.000000 0.00 0.000000 ( 0.000000 0.000001 -0.000008) 98: 467.68 0.000000 0.00 0.000000 ( 0.000000 0.000000 -0.000001) 99: 471.56 0.000000 0.00 0.000000 (-0.000140 0.000000 0.000000) 100: 471.94 0.000000 0.00 0.000000 ( 0.000006 -0.000108 -0.000000) 101: 473.86 0.000000 0.00 0.000000 (-0.000000 -0.000001 -0.000000) 102: 474.12 0.000016 0.08 0.000010 (-0.003231 -0.000072 -0.000000) 103: 474.30 0.000017 0.08 0.000011 ( 0.000139 0.003302 -0.000000) 104: 475.01 0.000000 0.00 0.000000 (-0.000001 -0.000004 -0.000001) 105: 475.89 0.000000 0.00 0.000000 ( 0.000013 0.000159 -0.000000) 106: 476.02 0.000000 0.00 0.000000 (-0.000318 -0.000006 -0.000000) 107: 477.65 0.000000 0.00 0.000000 (-0.000150 -0.000124 0.000000) 108: 477.68 0.000000 0.00 0.000000 (-0.000167 0.000008 -0.000000) 109: 478.35 0.000000 0.00 0.000000 ( 0.000042 0.000085 0.000000) 110: 478.42 0.000000 0.00 0.000000 (-0.000081 -0.000198 -0.000000) 111: 478.90 0.000000 0.00 0.000000 ( 0.000012 0.000081 0.000000) 112: 479.21 0.000000 0.00 0.000000 (-0.000041 0.000254 0.000000) 113: 479.25 0.000000 0.00 0.000000 (-0.000000 0.000002 -0.000003) 114: 479.26 0.000000 0.00 0.000000 (-0.000003 0.000002 -0.000001) 115: 479.49 0.000000 0.00 0.000000 ( 0.000153 0.000021 0.000000) 116: 479.66 0.000000 0.00 0.000000 (-0.000139 -0.000158 -0.000000) 117: 479.67 0.000000 0.00 0.000000 ( 0.000055 0.000169 0.000000) 118: 479.75 0.000000 0.00 0.000000 ( 0.000088 0.000231 0.000000) 119: 482.52 0.000000 0.00 0.000000 ( 0.000000 0.000001 -0.000000) 120: 482.53 0.000000 0.00 0.000000 (-0.000001 -0.000004 0.000001) 121: 483.42 0.000000 0.00 0.000000 (-0.000000 0.000000 0.000004) 122: 484.66 0.000000 0.00 0.000000 (-0.000002 -0.000001 0.000001) 123: 484.94 0.000000 0.00 0.000000 ( 0.000000 0.000000 -0.000006) 124: 486.50 0.000000 0.00 0.000000 (-0.000003 0.000002 -0.000000) 125: 486.58 0.000000 0.00 0.000000 (-0.000004 -0.000001 0.000002) 126: 488.05 0.000000 0.00 0.000000 (-0.000002 0.000001 -0.000002) 127: 488.06 0.000000 0.00 0.000000 ( 0.000000 -0.000001 -0.000004) 128: 488.74 0.000000 0.00 0.000000 ( 0.000000 -0.000001 0.000001) 129: 488.83 0.000000 0.00 0.000000 ( 0.000003 -0.000000 -0.000001) 130: 489.18 0.000000 0.00 0.000000 ( 0.000002 0.000002 -0.000002) 131: 489.27 0.000000 0.00 0.000000 (-0.000000 -0.000002 0.000001) 132: 555.95 0.000000 0.00 0.000000 ( 0.000031 -0.000029 0.000001) 133: 555.98 0.000000 0.00 0.000000 (-0.000013 -0.000015 0.000001) 134: 684.12 0.000000 0.00 0.000000 (-0.000008 0.000060 0.000000) 135: 684.25 0.000000 0.00 0.000000 (-0.000041 0.000007 0.000000) 136: 811.32 0.000000 0.00 0.000000 ( 0.000006 0.000004 0.000000) 137: 811.32 0.000000 0.00 0.000000 ( 0.000006 0.000002 0.000000) 138: 936.54 0.000000 0.00 0.000000 (-0.000012 0.000070 -0.000000) 139: 936.57 0.000000 0.00 0.000000 (-0.000075 -0.000001 0.000000) 140: 1059.15 0.000000 0.00 0.000000 ( 0.000005 0.000003 0.000000) 141: 1059.34 0.000000 0.00 0.000000 ( 0.000002 -0.000004 0.000000) 142: 1178.83 0.000000 0.00 0.000000 ( 0.000111 -0.000006 -0.000000) 143: 1178.89 0.000000 0.00 0.000000 (-0.000007 -0.000066 0.000000) 144: 1294.85 0.000000 0.00 0.000000 (-0.000001 0.000001 0.000000) 145: 1295.00 0.000000 0.00 0.000000 (-0.000003 0.000001 0.000000) 146: 1406.94 0.000000 0.00 0.000000 ( 0.000034 -0.000006 0.000000) 147: 1407.00 0.000000 0.00 0.000000 ( 0.000003 0.000076 0.000000) 148: 1514.32 0.000026 0.13 0.000005 (-0.002287 -0.000256 0.000000) 149: 1514.49 0.000042 0.21 0.000009 (-0.000249 0.002944 -0.000000) 150: 1514.60 0.000010 0.05 0.000002 (-0.000749 0.001245 0.000000) 151: 1514.62 0.000023 0.12 0.000005 (-0.002157 -0.000298 -0.000000) 152: 1617.04 0.000000 0.00 0.000000 (-0.000002 -0.000067 0.000000) 153: 1617.21 0.000000 0.00 0.000000 (-0.000063 -0.000001 0.000000) 154: 1714.16 0.000000 0.00 0.000000 ( 0.000002 0.000005 0.000000) 155: 1714.34 0.000000 0.00 0.000000 ( 0.000003 -0.000002 0.000000) 156: 1805.25 0.000000 0.00 0.000000 (-0.000000 -0.000016 0.000000) 157: 1805.40 0.000000 0.00 0.000000 ( 0.000011 -0.000003 0.000000) 158: 1847.37 0.000000 0.00 0.000000 ( 0.000089 -0.000031 -0.000000) 159: 1847.89 0.000000 0.00 0.000000 ( 0.000211 0.000051 -0.000000) 160: 1890.20 0.000000 0.00 0.000000 ( 0.000002 -0.000001 -0.000000) 161: 1890.37 0.000000 0.00 0.000000 (-0.000002 -0.000004 0.000000) 162: 1967.61 0.000000 0.00 0.000000 ( 0.000002 0.000017 -0.000000) 163: 1967.77 0.000000 0.00 0.000000 (-0.000026 -0.000001 -0.000000) 164: 2021.96 0.000000 0.00 0.000000 (-0.000002 -0.000097 -0.000000) 165: 2022.07 0.000000 0.00 0.000000 ( 0.000002 0.000004 0.000000) 166: 2037.38 0.000000 0.00 0.000000 (-0.000003 0.000003 0.000000) 167: 2037.45 0.000000 0.00 0.000000 (-0.000005 -0.000001 -0.000000) 168: 2098.55 0.000000 0.00 0.000000 ( 0.000016 -0.000002 -0.000000) 169: 2098.75 0.000000 0.00 0.000000 (-0.000001 0.000005 -0.000000) 170: 2127.17 0.000000 0.00 0.000000 ( 0.000013 -0.000104 0.000000) 171: 2127.21 0.000000 0.00 0.000000 (-0.000045 -0.000125 -0.000000) 172: 2150.56 0.000000 0.00 0.000000 (-0.000002 0.000001 -0.000000) 173: 2150.62 0.000000 0.00 0.000000 (-0.000003 -0.000003 0.000000) 174: 2191.43 0.000000 0.00 0.000000 (-0.000044 -0.000016 0.000000) 175: 2191.78 0.000000 0.00 0.000000 ( 0.000013 0.000040 0.000000) 176: 2192.17 0.000000 0.00 0.000000 ( 0.000000 -0.000008 0.000000) 177: 2192.37 0.000000 0.00 0.000000 ( 0.000012 0.000003 -0.000000) 178: 2222.49 0.000000 0.00 0.000000 (-0.000009 -0.000004 0.000000) 179: 2222.59 0.000000 0.00 0.000000 ( 0.000003 -0.000000 -0.000000) 180: 2227.82 0.000000 0.00 0.000000 (-0.000024 -0.000050 -0.000000) 181: 2227.88 0.000000 0.00 0.000000 ( 0.000046 -0.000014 -0.000000) 182: 2239.77 0.000000 0.00 0.000000 ( 0.000030 0.000000 0.000000) 183: 2240.14 0.000000 0.00 0.000000 (-0.000008 -0.000012 0.000000) 184: 2242.60 0.000000 0.00 0.000000 ( 0.000002 -0.000017 -0.000000) 185: 2242.64 0.000000 0.00 0.000000 ( 0.000008 0.000002 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 7 The total number of vibrations considered is 179 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 744.68 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. 5.04 E(vib) ... 0.59 freq. 5.41 E(vib) ... 0.58 freq. 7.14 E(vib) ... 0.58 freq. 7.18 E(vib) ... 0.58 freq. 15.14 E(vib) ... 0.57 freq. 15.23 E(vib) ... 0.57 freq. 15.26 E(vib) ... 0.57 freq. 15.34 E(vib) ... 0.57 freq. 27.90 E(vib) ... 0.55 freq. 28.07 E(vib) ... 0.55 freq. 28.73 E(vib) ... 0.55 freq. 28.89 E(vib) ... 0.55 freq. 44.67 E(vib) ... 0.53 freq. 44.81 E(vib) ... 0.53 freq. 45.87 E(vib) ... 0.53 freq. 46.07 E(vib) ... 0.53 freq. 65.04 E(vib) ... 0.50 freq. 65.16 E(vib) ... 0.50 freq. 66.54 E(vib) ... 0.50 freq. 66.57 E(vib) ... 0.50 freq. 88.68 E(vib) ... 0.47 freq. 88.79 E(vib) ... 0.47 freq. 90.33 E(vib) ... 0.47 freq. 90.36 E(vib) ... 0.47 freq. 115.16 E(vib) ... 0.44 freq. 115.44 E(vib) ... 0.44 freq. 116.59 E(vib) ... 0.44 freq. 117.45 E(vib) ... 0.44 freq. 136.45 E(vib) ... 0.42 freq. 144.36 E(vib) ... 0.41 freq. 144.38 E(vib) ... 0.41 freq. 146.14 E(vib) ... 0.41 freq. 146.21 E(vib) ... 0.41 freq. 175.18 E(vib) ... 0.38 freq. 175.68 E(vib) ... 0.38 freq. 176.83 E(vib) ... 0.38 freq. 177.77 E(vib) ... 0.37 freq. 191.85 E(vib) ... 0.36 freq. 192.79 E(vib) ... 0.36 freq. 207.79 E(vib) ... 0.34 freq. 207.96 E(vib) ... 0.34 freq. 209.61 E(vib) ... 0.34 freq. 209.92 E(vib) ... 0.34 freq. 240.92 E(vib) ... 0.31 freq. 241.05 E(vib) ... 0.31 freq. 242.85 E(vib) ... 0.31 freq. 242.89 E(vib) ... 0.31 freq. 273.64 E(vib) ... 0.29 freq. 274.34 E(vib) ... 0.28 freq. 275.82 E(vib) ... 0.28 freq. 275.85 E(vib) ... 0.28 freq. 303.51 E(vib) ... 0.26 freq. 303.52 E(vib) ... 0.26 freq. 306.04 E(vib) ... 0.26 freq. 306.11 E(vib) ... 0.26 freq. 307.80 E(vib) ... 0.26 freq. 307.92 E(vib) ... 0.26 freq. 336.38 E(vib) ... 0.24 freq. 336.48 E(vib) ... 0.24 freq. 337.97 E(vib) ... 0.24 freq. 338.33 E(vib) ... 0.23 freq. 364.25 E(vib) ... 0.22 freq. 364.38 E(vib) ... 0.22 freq. 365.79 E(vib) ... 0.22 freq. 366.15 E(vib) ... 0.22 freq. 389.37 E(vib) ... 0.20 freq. 389.46 E(vib) ... 0.20 freq. 390.97 E(vib) ... 0.20 freq. 391.06 E(vib) ... 0.20 freq. 410.82 E(vib) ... 0.19 freq. 411.66 E(vib) ... 0.19 freq. 412.82 E(vib) ... 0.19 freq. 412.83 E(vib) ... 0.19 freq. 428.01 E(vib) ... 0.18 freq. 428.08 E(vib) ... 0.18 freq. 429.57 E(vib) ... 0.18 freq. 429.75 E(vib) ... 0.18 freq. 431.24 E(vib) ... 0.18 freq. 431.32 E(vib) ... 0.18 freq. 444.61 E(vib) ... 0.17 freq. 444.76 E(vib) ... 0.17 freq. 446.25 E(vib) ... 0.17 freq. 446.57 E(vib) ... 0.17 freq. 456.20 E(vib) ... 0.16 freq. 456.81 E(vib) ... 0.16 freq. 457.86 E(vib) ... 0.16 freq. 459.02 E(vib) ... 0.16 freq. 464.18 E(vib) ... 0.16 freq. 465.40 E(vib) ... 0.16 freq. 465.42 E(vib) ... 0.16 freq. 467.60 E(vib) ... 0.16 freq. 467.68 E(vib) ... 0.16 freq. 471.56 E(vib) ... 0.15 freq. 471.94 E(vib) ... 0.15 freq. 473.86 E(vib) ... 0.15 freq. 474.12 E(vib) ... 0.15 freq. 474.30 E(vib) ... 0.15 freq. 475.01 E(vib) ... 0.15 freq. 475.89 E(vib) ... 0.15 freq. 476.02 E(vib) ... 0.15 freq. 477.65 E(vib) ... 0.15 freq. 477.68 E(vib) ... 0.15 freq. 478.35 E(vib) ... 0.15 freq. 478.42 E(vib) ... 0.15 freq. 478.90 E(vib) ... 0.15 freq. 479.21 E(vib) ... 0.15 freq. 479.25 E(vib) ... 0.15 freq. 479.26 E(vib) ... 0.15 freq. 479.49 E(vib) ... 0.15 freq. 479.66 E(vib) ... 0.15 freq. 479.67 E(vib) ... 0.15 freq. 479.75 E(vib) ... 0.15 freq. 482.52 E(vib) ... 0.15 freq. 482.53 E(vib) ... 0.15 freq. 483.42 E(vib) ... 0.15 freq. 484.66 E(vib) ... 0.15 freq. 484.94 E(vib) ... 0.15 freq. 486.50 E(vib) ... 0.15 freq. 486.58 E(vib) ... 0.15 freq. 488.05 E(vib) ... 0.15 freq. 488.06 E(vib) ... 0.15 freq. 488.74 E(vib) ... 0.15 freq. 488.83 E(vib) ... 0.15 freq. 489.18 E(vib) ... 0.15 freq. 489.27 E(vib) ... 0.15 freq. 555.95 E(vib) ... 0.12 freq. 555.98 E(vib) ... 0.12 freq. 684.12 E(vib) ... 0.07 freq. 684.25 E(vib) ... 0.07 freq. 811.32 E(vib) ... 0.05 freq. 811.32 E(vib) ... 0.05 freq. 936.54 E(vib) ... 0.03 freq. 936.57 E(vib) ... 0.03 freq. 1059.15 E(vib) ... 0.02 freq. 1059.34 E(vib) ... 0.02 freq. 1178.83 E(vib) ... 0.01 freq. 1178.89 E(vib) ... 0.01 freq. 1294.85 E(vib) ... 0.01 freq. 1295.00 E(vib) ... 0.01 freq. 1406.94 E(vib) ... 0.00 freq. 1407.00 E(vib) ... 0.00 freq. 1514.32 E(vib) ... 0.00 freq. 1514.49 E(vib) ... 0.00 freq. 1514.60 E(vib) ... 0.00 freq. 1514.62 E(vib) ... 0.00 freq. 1617.04 E(vib) ... 0.00 freq. 1617.21 E(vib) ... 0.00 freq. 1714.16 E(vib) ... 0.00 freq. 1714.34 E(vib) ... 0.00 freq. 1805.25 E(vib) ... 0.00 freq. 1805.40 E(vib) ... 0.00 freq. 1847.37 E(vib) ... 0.00 freq. 1847.89 E(vib) ... 0.00 freq. 1890.20 E(vib) ... 0.00 freq. 1890.37 E(vib) ... 0.00 freq. 1967.61 E(vib) ... 0.00 freq. 1967.77 E(vib) ... 0.00 freq. 2021.96 E(vib) ... 0.00 freq. 2022.07 E(vib) ... 0.00 freq. 2037.38 E(vib) ... 0.00 freq. 2037.45 E(vib) ... 0.00 freq. 2098.55 E(vib) ... 0.00 freq. 2098.75 E(vib) ... 0.00 freq. 2127.17 E(vib) ... 0.00 freq. 2127.21 E(vib) ... 0.00 freq. 2150.56 E(vib) ... 0.00 freq. 2150.62 E(vib) ... 0.00 freq. 2191.43 E(vib) ... 0.00 freq. 2191.78 E(vib) ... 0.00 freq. 2192.17 E(vib) ... 0.00 freq. 2192.37 E(vib) ... 0.00 freq. 2222.49 E(vib) ... 0.00 freq. 2222.59 E(vib) ... 0.00 freq. 2227.82 E(vib) ... 0.00 freq. 2227.88 E(vib) ... 0.00 freq. 2239.77 E(vib) ... 0.00 freq. 2240.14 E(vib) ... 0.00 freq. 2242.60 E(vib) ... 0.00 freq. 2242.64 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 ... -2360.42058273 Eh Zero point energy ... 0.29506469 Eh 185.16 kcal/mol Thermal vibrational correction ... 0.05789354 Eh 36.33 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 -2360.06479196 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.06072609 Eh 38.11 kcal/mol Non-thermal (ZPE) correction 0.29506469 Eh 185.16 kcal/mol ----------------------------------------------------------------------- Total correction 0.35579078 Eh 223.26 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -2360.06479196 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2360.06384775 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.000287 0.000284 0.000143 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 ... 0.10797486 Eh 67.76 kcal/mol Rotational entropy ... 0.02139622 Eh 13.43 kcal/mol Translational entropy ... 0.02171481 Eh 13.63 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.15108589 Eh 94.81 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)= 0.02139622 Eh 13.43 kcal/mol| | sn= 2 | S(rot)= 0.02074176 Eh 13.02 kcal/mol| | sn= 3 | S(rot)= 0.02035893 Eh 12.78 kcal/mol| | sn= 4 | S(rot)= 0.02008731 Eh 12.60 kcal/mol| | sn= 5 | S(rot)= 0.01987662 Eh 12.47 kcal/mol| | sn= 6 | S(rot)= 0.01970447 Eh 12.36 kcal/mol| | sn= 7 | S(rot)= 0.01955893 Eh 12.27 kcal/mol| | sn= 8 | S(rot)= 0.01943285 Eh 12.19 kcal/mol| | sn= 9 | S(rot)= 0.01932164 Eh 12.12 kcal/mol| | sn=10 | S(rot)= 0.01922216 Eh 12.06 kcal/mol| | sn=11 | S(rot)= 0.01913217 Eh 12.01 kcal/mol| | sn=12 | S(rot)= 0.01905002 Eh 11.95 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01368572 Eh 8.59 kcal/mol| | Cinfv | S(rot)= 0.01434018 Eh 9.00 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -2360.06384775 Eh Total entropy correction ... -0.15108589 Eh -94.81 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -2360.21493364 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.20564909 Eh 129.05 kcal/mol Maximum memory used throughout the entire PROP-calculation: 129.7 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 C62.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 ... 3780.609 sec (= 63.010 min) Startup calculation ... 407.606 sec (= 6.793 min) 10.8 % SCF iterations ... 1443.594 sec (= 24.060 min) 38.2 % Property integrals ... 434.453 sec (= 7.241 min) 11.5 % SCF Response ... 1078.613 sec (= 17.977 min) 28.5 % Property calculations ... 35.831 sec (= 0.597 min) 0.9 % SCF Gradient evaluation ... 379.992 sec (= 6.333 min) 10.1 % Geometry relaxation ... 0.519 sec (= 0.009 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 8 minutes 5 seconds 40 msec ORCA terminated with exit code 0.