Job execution start: Wed 17 Dec 17:53:06 GMT 2025 PBS Job ID is: 1274659.pbs-7 with array index -1 PBS Job name is: C62a The output file name is: /rds/general/user/rzepa/home/MOTY/C62a.out Original temporary directory is: /var/tmp/pbs.1274659.pbs-7 Temporary directory is: /dev/shm/1274659-C62a Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1274659-C62a-b8Cz 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 1022T 93% /rds Size of /dev/shm: Filesystem Size Used Avail Use% Mounted on tmpfs 504G 292K 504G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 292K 504G 1% /dev/shm tmpfs 504G 1.8M 504G 1% /run tmpfs 504G 0 504G 0% /sys/fs/cgroup /dev/sda3 20G 5.8G 15G 29% / /dev/sda5 863G 6.5G 857G 1% /var /dev/sda2 1014M 248M 767M 25% /boot /dev/sda4 10G 108M 9.9G 2% /tmp /dev/sda1 200M 5.9M 194M 3% /boot/efi rds 14P 13P 1022T 93% /rds ulimit -a core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 4125360 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 964689920 open files (-n) 16384 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) 4125360 virtual memory (kbytes, -v) unlimited file locks (-x) unlimited Using AVX2 ORCA path: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin Which ORCA: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin/orca NBOEXE: /sw-eb/software/NBO/7.0.10-gfbf-2023b/bin/nbo7.i8.exe PBS_O_PATH: /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/12.35642200 File not found: /rds/general/user/rzepa/home/MOTY/12.35642200 Checking file: /rds/general/user/rzepa/home/MOTY/2.58496300 File not found: /rds/general/user/rzepa/home/MOTY/2.58496300 Checking file: /rds/general/user/rzepa/home/MOTY/0.00052500 File not found: /rds/general/user/rzepa/home/MOTY/0.00052500 Checking file: /rds/general/user/rzepa/home/MOTY/11.06034500 File not found: /rds/general/user/rzepa/home/MOTY/11.06034500 Checking file: /rds/general/user/rzepa/home/MOTY/6.05880700 File not found: /rds/general/user/rzepa/home/MOTY/6.05880700 Checking file: /rds/general/user/rzepa/home/MOTY/0.00037400 File not found: /rds/general/user/rzepa/home/MOTY/0.00037400 Checking file: /rds/general/user/rzepa/home/MOTY/8.64932900 File not found: /rds/general/user/rzepa/home/MOTY/8.64932900 Checking file: /rds/general/user/rzepa/home/MOTY/9.14964100 File not found: 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/rds/general/user/rzepa/home/MOTY/-6.15423600 Checking file: /rds/general/user/rzepa/home/MOTY/0.00028700 File not found: /rds/general/user/rzepa/home/MOTY/0.00028700 Checking file: /rds/general/user/rzepa/home/MOTY/12.37883000 File not found: /rds/general/user/rzepa/home/MOTY/12.37883000 Checking file: /rds/general/user/rzepa/home/MOTY/-2.48357200 File not found: /rds/general/user/rzepa/home/MOTY/-2.48357200 Checking file: /rds/general/user/rzepa/home/MOTY/0.00046500 File not found: /rds/general/user/rzepa/home/MOTY/0.00046500 Checking file: /rds/general/user/rzepa/home/MOTY/12.06379000 File not found: /rds/general/user/rzepa/home/MOTY/12.06379000 Checking file: /rds/general/user/rzepa/home/MOTY/3.71646800 File not found: /rds/general/user/rzepa/home/MOTY/3.71646800 Checking file: /rds/general/user/rzepa/home/MOTY/0.00049900 File not found: /rds/general/user/rzepa/home/MOTY/0.00049900 Checking file: /rds/general/user/rzepa/home/MOTY/12.56105200 File not found: 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/rds/general/user/rzepa/home/MOTY/12.62998200 Checking file: /rds/general/user/rzepa/home/MOTY/0.05506100 File not found: /rds/general/user/rzepa/home/MOTY/0.05506100 Checking file: /rds/general/user/rzepa/home/MOTY/0.00052100 File not found: /rds/general/user/rzepa/home/MOTY/0.00052100 Input file: C62a.inp # avogadro generated ORCA file # C18H18 | Geometry Optimization | revPBE/def2-TZVP # ! opt r2SCAN-3c def2-mTZVPP tightSCF freq %maxcore 7500 %pal nprocs 128 end * xyz 0 1 C 12.35642200 2.58496300 0.00052500 C 11.06034500 6.05880700 0.00037400 C 8.64932900 9.14964100 0.00003300 C 5.59575700 11.25094600 -0.00036700 C 1.85166100 12.41649000 -0.00061800 C -1.85087000 12.41530700 -0.00062000 C -5.59462200 11.24852400 -0.00039300 C -8.64886700 9.14807900 -0.00007700 C -11.06143700 6.05844700 0.00027900 C -12.35918300 2.58520600 0.00055700 C -12.38226300 -2.48314700 0.00066200 C -11.01140700 -6.15267500 0.00045800 C -8.72588600 -9.07083300 0.00001100 C -5.50085600 -11.29501100 -0.00046700 C -1.96157500 -12.39641500 -0.00068100 C 1.96318300 -12.39747700 -0.00056800 C 5.50295900 -11.29785400 -0.00026900 C 8.72845000 -9.07431400 0.00002500 C 11.01128700 -6.15423600 0.00028700 C 12.37883000 -2.48357200 0.00046500 C 12.06379000 3.71646800 0.00049900 C 12.56105200 -1.32982800 0.00049900 C 11.62364700 -4.91268800 0.00036000 C 9.53894300 -8.23516000 0.00011500 C 6.71483300 -10.63256300 -0.00016300 C 3.10646400 -12.16533700 -0.00048300 C -0.58144500 -12.53631500 -0.00067600 C -4.42521700 -11.75135400 -0.00057200 C -7.67318600 -9.96991600 -0.00017100 C -10.38650800 -7.14182500 0.00032300 C -12.03365100 -3.81955300 0.00062700 C -12.57259600 1.21818600 0.00061700 C -11.58040000 5.01359700 0.00038700 C -9.60494000 8.14704200 0.00004000 C -6.61835300 10.68949300 -0.00029700 C -3.20739500 12.13926400 -0.00056600 C 0.69363900 12.53089500 -0.00064800 C 4.32387300 11.79298500 -0.00047000 C 7.75894500 9.90355500 -0.00011500 C 10.32594900 7.22820400 0.00027400 C 9.60494000 8.14818000 0.00016200 C 11.57885600 5.01373100 0.00044800 C 12.56909000 1.21782700 0.00053100 C 12.03095900 -3.82011200 0.00041900 C 10.38836200 -7.14462600 0.00020100 C 7.67526200 -9.97282400 -0.00006700 C 4.42714600 -11.75372400 -0.00037300 C 0.58304700 -12.53736700 -0.00063200 C -3.10464400 -12.16315400 -0.00064500 C -6.71245900 -10.62926900 -0.00033100 C -9.53720200 -8.22815100 0.00017600 C -11.62460900 -4.91154700 0.00055900 C -12.56505700 -1.32949100 0.00066900 C -12.06595000 3.71656100 0.00047900 C -10.32643000 7.22746700 0.00015800 C -7.75810200 9.90155600 -0.00019300 C -4.32280800 11.79073000 -0.00048200 C -0.69292600 12.53049000 -0.00064700 C 3.20831700 12.14108000 -0.00055800 C 6.61943900 10.69182500 -0.00024700 C -12.63391700 0.05542900 0.00065400 C 12.62998200 0.05506100 0.00052100 * End of input file. ***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Wed Dec 17 17:53:22 2025 * Host name: cx3-12-25 * Process ID: 973772 * Working dir.: /var/tmp/pbs.1274659.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 = C62a.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 12.35642200 2.58496300 0.00052500 | 14> C 11.06034500 6.05880700 0.00037400 | 15> C 8.64932900 9.14964100 0.00003300 | 16> C 5.59575700 11.25094600 -0.00036700 | 17> C 1.85166100 12.41649000 -0.00061800 | 18> C -1.85087000 12.41530700 -0.00062000 | 19> C -5.59462200 11.24852400 -0.00039300 | 20> C -8.64886700 9.14807900 -0.00007700 | 21> C -11.06143700 6.05844700 0.00027900 | 22> C -12.35918300 2.58520600 0.00055700 | 23> C -12.38226300 -2.48314700 0.00066200 | 24> C -11.01140700 -6.15267500 0.00045800 | 25> C -8.72588600 -9.07083300 0.00001100 | 26> C -5.50085600 -11.29501100 -0.00046700 | 27> C -1.96157500 -12.39641500 -0.00068100 | 28> C 1.96318300 -12.39747700 -0.00056800 | 29> C 5.50295900 -11.29785400 -0.00026900 | 30> C 8.72845000 -9.07431400 0.00002500 | 31> C 11.01128700 -6.15423600 0.00028700 | 32> C 12.37883000 -2.48357200 0.00046500 | 33> C 12.06379000 3.71646800 0.00049900 | 34> C 12.56105200 -1.32982800 0.00049900 | 35> C 11.62364700 -4.91268800 0.00036000 | 36> C 9.53894300 -8.23516000 0.00011500 | 37> C 6.71483300 -10.63256300 -0.00016300 | 38> C 3.10646400 -12.16533700 -0.00048300 | 39> C -0.58144500 -12.53631500 -0.00067600 | 40> C -4.42521700 -11.75135400 -0.00057200 | 41> C -7.67318600 -9.96991600 -0.00017100 | 42> C -10.38650800 -7.14182500 0.00032300 | 43> C -12.03365100 -3.81955300 0.00062700 | 44> C -12.57259600 1.21818600 0.00061700 | 45> C -11.58040000 5.01359700 0.00038700 | 46> C -9.60494000 8.14704200 0.00004000 | 47> C -6.61835300 10.68949300 -0.00029700 | 48> C -3.20739500 12.13926400 -0.00056600 | 49> C 0.69363900 12.53089500 -0.00064800 | 50> C 4.32387300 11.79298500 -0.00047000 | 51> C 7.75894500 9.90355500 -0.00011500 | 52> C 10.32594900 7.22820400 0.00027400 | 53> C 9.60494000 8.14818000 0.00016200 | 54> C 11.57885600 5.01373100 0.00044800 | 55> C 12.56909000 1.21782700 0.00053100 | 56> C 12.03095900 -3.82011200 0.00041900 | 57> C 10.38836200 -7.14462600 0.00020100 | 58> C 7.67526200 -9.97282400 -0.00006700 | 59> C 4.42714600 -11.75372400 -0.00037300 | 60> C 0.58304700 -12.53736700 -0.00063200 | 61> C -3.10464400 -12.16315400 -0.00064500 | 62> C -6.71245900 -10.62926900 -0.00033100 | 63> C -9.53720200 -8.22815100 0.00017600 | 64> C -11.62460900 -4.91154700 0.00055900 | 65> C -12.56505700 -1.32949100 0.00066900 | 66> C -12.06595000 3.71656100 0.00047900 | 67> C -10.32643000 7.22746700 0.00015800 | 68> C -7.75810200 9.90155600 -0.00019300 | 69> C -4.32280800 11.79073000 -0.00048200 | 70> C -0.69292600 12.53049000 -0.00064700 | 71> C 3.20831700 12.14108000 -0.00055800 | 72> C 6.61943900 10.69182500 -0.00024700 | 73> C -12.63391700 0.05542900 0.00065400 | 74> C 12.62998200 0.05506100 0.00052100 | 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 .... 201 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 8,C 0) 23.6741 0.010000 2. B(C 11,C 0) 24.9480 0.010000 3. B(C 11,C 8) 12.2112 0.010000 4. B(C 14,C 8) 20.5764 0.010000 5. B(C 14,C 0) 20.7231 0.010000 6. B(C 14,C 11) 10.9947 0.010000 7. B(C 17,C 11) 19.9549 0.010000 8. B(C 17,C 8) 24.9126 0.010000 9. B(C 17,C 14) 11.1943 0.010000 10. B(C 17,C 0) 12.2107 0.010000 11. B(C 20,C 0) 1.1687 1.408497 12. B(C 21,C 19) 1.1680 1.412059 13. B(C 22,C 18) 1.3844 0.637899 14. B(C 23,C 17) 1.1667 1.419303 15. B(C 24,C 16) 1.3825 0.642298 16. B(C 25,C 15) 1.1666 1.419522 17. B(C 26,C 14) 1.3872 0.631251 18. B(C 27,C 13) 1.1684 1.410022 19. B(C 28,C 12) 1.3844 0.637813 20. B(C 29,C 11) 1.1700 1.401920 21. B(C 30,C 10) 1.3811 0.645498 22. B(C 31,C 9) 1.3836 0.639711 23. B(C 32,C 8) 1.1666 1.419402 24. B(C 33,C 7) 1.3843 0.638132 25. B(C 34,C 6) 1.1664 1.420504 26. B(C 35,C 5) 1.3843 0.637955 27. B(C 36,C 4) 1.1637 1.434995 28. B(C 37,C 3) 1.3826 0.642089 29. B(C 38,C 2) 1.1667 1.419098 30. B(C 39,C 1) 1.3809 0.646086 31. B(C 40,C 39) 1.1688 1.407893 32. B(C 40,C 2) 1.3842 0.638161 33. B(C 41,C 20) 1.3849 0.636525 34. B(C 41,C 1) 1.1666 1.419394 35. B(C 42,C 0) 1.3836 0.639712 36. B(C 43,C 22) 1.1660 1.422554 37. B(C 43,C 19) 1.3811 0.645634 38. B(C 44,C 23) 1.3823 0.642702 39. B(C 44,C 18) 1.1700 1.401939 40. B(C 45,C 24) 1.1652 1.426923 41. B(C 45,C 17) 1.3844 0.637815 42. B(C 46,C 25) 1.3833 0.640274 43. B(C 46,C 16) 1.1684 1.410149 44. B(C 47,C 26) 1.1645 1.430611 45. B(C 47,C 15) 1.3872 0.631239 46. B(C 48,C 27) 1.3833 0.640388 47. B(C 48,C 14) 1.1666 1.419439 48. B(C 49,C 28) 1.1652 1.426781 49. B(C 49,C 13) 1.3825 0.642346 50. B(C 50,C 29) 1.3789 0.650749 51. B(C 50,C 12) 1.1698 1.403175 52. B(C 51,C 30) 1.1661 1.422238 53. B(C 51,C 11) 1.3843 0.637908 54. B(C 52,C 10) 1.1680 1.412047 55. B(C 53,C 32) 1.3849 0.636517 56. B(C 53,C 9) 1.1687 1.408468 57. B(C 54,C 33) 1.1688 1.407990 58. B(C 54,C 8) 1.3809 0.646072 59. B(C 55,C 34) 1.3856 0.634990 60. B(C 55,C 7) 1.1667 1.419054 61. B(C 56,C 35) 1.1686 1.409194 62. B(C 56,C 6) 1.3826 0.642087 63. B(C 57,C 0) 16.4073 0.010000 64. B(C 57,C 36) 1.3866 0.632731 65. B(C 57,C 5) 1.1637 1.434999 66. B(C 57,C 17) 23.5697 0.010000 67. B(C 57,C 14) 24.9592 0.010000 68. B(C 57,C 11) 21.3432 0.010000 69. B(C 57,C 8) 12.2227 0.010000 70. B(C 58,C 37) 1.1686 1.409165 71. B(C 58,C 4) 1.3843 0.637950 72. B(C 59,C 38) 1.3856 0.635015 73. B(C 59,C 3) 1.1664 1.420504 74. B(C 60,C 52) 1.3866 0.632578 75. B(C 60,C 31) 1.1644 1.431239 76. B(C 61,C 42) 1.1644 1.431311 77. B(C 61,C 21) 1.3866 0.632641 78. A(C 20,C 0,C 42) 174.3417 0.507444 79. A(C 39,C 1,C 41) 174.2588 0.509116 80. A(C 38,C 2,C 40) 173.9135 0.507925 81. A(C 37,C 3,C 59) 174.4395 0.508601 82. A(C 36,C 4,C 58) 174.1667 0.508951 83. A(C 35,C 5,C 57) 174.1784 0.508952 84. A(C 34,C 6,C 56) 174.4520 0.508600 85. A(C 33,C 7,C 55) 173.9110 0.507917 86. A(C 32,C 8,C 54) 174.2539 0.509115 87. A(C 31,C 9,C 53) 174.3425 0.507442 88. A(C 30,C 10,C 52) 174.3833 0.508537 89. A(C 29,C 11,C 51) 174.0097 0.506734 90. A(C 28,C 12,C 50) 174.4133 0.506804 91. A(C 27,C 13,C 49) 174.2017 0.507936 92. A(C 26,C 14,C 48) 174.2544 0.506916 93. A(C 25,C 15,C 47) 174.3100 0.506920 94. A(C 24,C 16,C 46) 174.1988 0.507937 95. A(C 23,C 17,C 45) 174.4732 0.507887 96. A(C 22,C 18,C 44) 174.0849 0.506734 97. A(C 21,C 19,C 43) 174.3860 0.508557 98. A(C 0,C 20,C 41) 174.0038 0.506971 99. A(C 19,C 21,C 61) 173.8743 0.506631 100. A(C 18,C 22,C 43) 174.1919 0.508116 101. A(C 17,C 23,C 44) 173.9105 0.508611 102. A(C 16,C 24,C 45) 174.2798 0.509060 103. A(C 15,C 25,C 46) 174.1672 0.508266 104. A(C 14,C 26,C 47) 174.2636 0.507658 105. A(C 13,C 27,C 48) 174.3300 0.507647 106. A(C 12,C 28,C 49) 173.9623 0.508385 107. A(C 11,C 29,C 50) 174.2640 0.508622 108. A(C 10,C 30,C 51) 174.0852 0.509220 109. A(C 9,C 31,C 60) 174.1457 0.508964 110. A(C 8,C 32,C 53) 174.1106 0.507700 111. A(C 7,C 33,C 54) 174.4335 0.507176 112. A(C 6,C 34,C 55) 173.9807 0.507546 113. A(C 5,C 35,C 56) 174.1497 0.507230 114. A(C 4,C 36,C 57) 174.3411 0.508171 115. A(C 3,C 37,C 58) 174.2476 0.507840 116. A(C 2,C 38,C 59) 174.4186 0.507456 117. A(C 1,C 39,C 40) 174.0426 0.508343 118. A(C 2,C 40,C 39) 174.4288 0.507174 119. A(C 1,C 41,C 20) 174.1082 0.507701 120. A(C 0,C 42,C 61) 174.1558 0.508968 121. A(C 19,C 43,C 22) 174.1437 0.509261 122. A(C 18,C 44,C 23) 174.2535 0.507444 123. A(C 17,C 45,C 24) 174.0174 0.508395 124. A(C 16,C 46,C 25) 174.3460 0.507638 125. A(C 15,C 47,C 26) 174.1605 0.507657 126. A(C 14,C 48,C 27) 174.2145 0.508278 127. A(C 13,C 49,C 28) 174.3255 0.509058 128. A(C 12,C 50,C 29) 174.1052 0.508707 129. A(C 11,C 51,C 30) 174.2426 0.508097 130. A(C 10,C 52,C 60) 173.8429 0.506621 131. A(C 9,C 53,C 32) 174.0070 0.506968 132. A(C 8,C 54,C 33) 174.0417 0.508348 133. A(C 7,C 55,C 34) 174.4300 0.507450 134. A(C 6,C 56,C 35) 174.2627 0.507842 135. A(C 5,C 57,C 36) 174.3361 0.508171 136. A(C 4,C 58,C 37) 174.1456 0.507228 137. A(C 3,C 59,C 38) 173.9686 0.507550 138. A(C 31,C 60,C 52) 174.1347 0.507899 139. A(C 21,C 61,C 42) 174.1528 0.507913 140. D(C 41,C 20,C 0,C 42) 0.0023 0.213482 141. D(C 61,C 21,C 19,C 43) -0.0045 0.135834 142. D(C 43,C 22,C 18,C 44) 0.0107 0.022738 143. D(C 44,C 23,C 17,C 45) -0.0140 0.217404 144. D(C 45,C 24,C 16,C 46) 0.0107 0.023069 145. D(C 46,C 25,C 15,C 47) -0.0113 0.137544 146. D(C 47,C 26,C 14,C 48) -0.0001 0.034431 147. D(C 48,C 27,C 13,C 49) 0.0162 0.135370 148. D(C 49,C 28,C 12,C 50) -0.0096 0.022731 149. D(C 50,C 29,C 11,C 51) 0.0276 0.211118 150. D(C 51,C 30,C 10,C 52) -0.0072 0.023312 151. D(C 60,C 31,C 9,C 53) 0.0073 0.022874 152. D(C 53,C 32,C 8,C 54) -0.0169 0.217440 153. D(C 54,C 33,C 7,C 55) 0.0182 0.022755 154. D(C 55,C 34,C 6,C 56) -0.0141 0.137770 155. D(C 56,C 35,C 5,C 57) 0.0098 0.022742 156. D(C 57,C 36,C 4,C 58) 0.0054 0.141131 157. D(C 58,C 37,C 3,C 59) -0.0177 0.023053 158. D(C 59,C 38,C 2,C 40) 0.0361 0.137446 159. D(C 40,C 39,C 1,C 41) -0.0082 0.023357 160. D(C 2,C 40,C 39,C 1) 0.0139 0.134886 161. D(C 39,C 40,C 2,C 38) -0.0203 0.022757 162. D(C 1,C 41,C 20,C 0) -0.0071 0.022635 163. D(C 20,C 41,C 1,C 39) 0.0093 0.137514 164. D(C 61,C 42,C 0,C 20) -0.0032 0.035433 165. D(C 19,C 43,C 22,C 18) -0.0082 0.138242 166. D(C 22,C 43,C 19,C 21) 0.0074 0.023322 167. D(C 18,C 44,C 23,C 17) 0.0149 0.023100 168. D(C 23,C 44,C 18,C 22) -0.0176 0.133538 169. D(C 17,C 45,C 24,C 16) -0.0116 0.139252 170. D(C 24,C 45,C 17,C 23) 0.0155 0.035207 171. D(C 16,C 46,C 25,C 15) 0.0022 0.022916 172. D(C 25,C 46,C 16,C 24) -0.0120 0.135399 173. D(C 15,C 47,C 26,C 14) -0.0147 0.140108 174. D(C 26,C 47,C 15,C 25) 0.0110 0.022242 175. D(C 14,C 48,C 27,C 13) -0.0094 0.022925 176. D(C 27,C 48,C 14,C 26) 0.0071 0.217454 177. D(C 13,C 49,C 28,C 12) 0.0249 0.139219 178. D(C 28,C 49,C 13,C 27) -0.0183 0.023073 179. D(C 12,C 50,C 29,C 11) -0.0249 0.023714 180. D(C 29,C 50,C 12,C 28) 0.0241 0.133817 181. D(C 11,C 51,C 30,C 10) 0.0096 0.138169 182. D(C 30,C 51,C 11,C 29) -0.0154 0.035218 183. D(C 60,C 52,C 10,C 30) -0.0024 0.135831 184. D(C 9,C 53,C 32,C 8) 0.0152 0.022634 185. D(C 32,C 53,C 9,C 31) -0.0134 0.135017 186. D(C 8,C 54,C 33,C 7) -0.0165 0.134908 187. D(C 33,C 54,C 8,C 32) 0.0107 0.036199 188. D(C 7,C 55,C 34,C 6) 0.0188 0.022520 189. D(C 34,C 55,C 7,C 33) -0.0219 0.137436 190. D(C 6,C 56,C 35,C 5) -0.0224 0.135182 191. D(C 35,C 56,C 6,C 34) 0.0153 0.023053 192. D(C 5,C 57,C 36,C 4) -0.0023 0.034605 193. D(C 36,C 57,C 5,C 35) -0.0040 0.223181 194. D(C 4,C 58,C 37,C 3) 0.0180 0.135175 195. D(C 37,C 58,C 4,C 36) -0.0083 0.022741 196. D(C 3,C 59,C 38,C 2) -0.0233 0.022522 197. D(C 38,C 59,C 3,C 37) 0.0203 0.137770 198. D(C 31,C 60,C 52,C 10) 0.0028 0.022341 199. D(C 52,C 60,C 31,C 9) -0.0051 0.140255 200. D(C 21,C 61,C 42,C 0) -0.0031 0.140271 201. D(C 42,C 61,C 21,C 19) 0.0031 0.022346 ----------------------------------------------------------------- Number of atoms .... 62 Number of degrees of freedom .... 201 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.356422 2.584963 0.000525 C 11.060345 6.058807 0.000374 C 8.649329 9.149641 0.000033 C 5.595757 11.250946 -0.000367 C 1.851661 12.416490 -0.000618 C -1.850870 12.415307 -0.000620 C -5.594622 11.248524 -0.000393 C -8.648867 9.148079 -0.000077 C -11.061437 6.058447 0.000279 C -12.359183 2.585206 0.000557 C -12.382263 -2.483147 0.000662 C -11.011407 -6.152675 0.000458 C -8.725886 -9.070833 0.000011 C -5.500856 -11.295011 -0.000467 C -1.961575 -12.396415 -0.000681 C 1.963183 -12.397477 -0.000568 C 5.502959 -11.297854 -0.000269 C 8.728450 -9.074314 0.000025 C 11.011287 -6.154236 0.000287 C 12.378830 -2.483572 0.000465 C 12.063790 3.716468 0.000499 C 12.561052 -1.329828 0.000499 C 11.623647 -4.912688 0.000360 C 9.538943 -8.235160 0.000115 C 6.714833 -10.632563 -0.000163 C 3.106464 -12.165337 -0.000483 C -0.581445 -12.536315 -0.000676 C -4.425217 -11.751354 -0.000572 C -7.673186 -9.969916 -0.000171 C -10.386508 -7.141825 0.000323 C -12.033651 -3.819553 0.000627 C -12.572596 1.218186 0.000617 C -11.580400 5.013597 0.000387 C -9.604940 8.147042 0.000040 C -6.618353 10.689493 -0.000297 C -3.207395 12.139264 -0.000566 C 0.693639 12.530895 -0.000648 C 4.323873 11.792985 -0.000470 C 7.758945 9.903555 -0.000115 C 10.325949 7.228204 0.000274 C 9.604940 8.148180 0.000162 C 11.578856 5.013731 0.000448 C 12.569090 1.217827 0.000531 C 12.030959 -3.820112 0.000419 C 10.388362 -7.144626 0.000201 C 7.675262 -9.972824 -0.000067 C 4.427146 -11.753724 -0.000373 C 0.583047 -12.537367 -0.000632 C -3.104644 -12.163154 -0.000645 C -6.712459 -10.629269 -0.000331 C -9.537202 -8.228151 0.000176 C -11.624609 -4.911547 0.000559 C -12.565057 -1.329491 0.000669 C -12.065950 3.716561 0.000479 C -10.326430 7.227467 0.000158 C -7.758102 9.901556 -0.000193 C -4.322808 11.790730 -0.000482 C -0.692926 12.530490 -0.000647 C 3.208317 12.141080 -0.000558 C 6.619439 10.691825 -0.000247 C -12.633917 0.055429 0.000654 C 12.629982 0.055061 0.000521 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.350254 4.884872 0.000992 1 C 6.0000 0 12.011 20.901023 11.449486 0.000707 2 C 6.0000 0 12.011 16.344863 17.290316 0.000062 3 C 6.0000 0 12.011 10.574448 21.261207 -0.000694 4 C 6.0000 0 12.011 3.499132 23.463766 -0.001168 5 C 6.0000 0 12.011 -3.497637 23.461530 -0.001172 6 C 6.0000 0 12.011 -10.572303 21.256630 -0.000743 7 C 6.0000 0 12.011 -16.343990 17.287364 -0.000146 8 C 6.0000 0 12.011 -20.903087 11.448806 0.000527 9 C 6.0000 0 12.011 -23.355471 4.885331 0.001053 10 C 6.0000 0 12.011 -23.399086 -4.692468 0.001251 11 C 6.0000 0 12.011 -20.808544 -11.626871 0.000865 12 C 6.0000 0 12.011 -16.489535 -17.141390 0.000021 13 C 6.0000 0 12.011 -10.395111 -21.344477 -0.000883 14 C 6.0000 0 12.011 -3.706840 -23.425829 -0.001287 15 C 6.0000 0 12.011 3.709878 -23.427836 -0.001073 16 C 6.0000 0 12.011 10.399085 -21.349850 -0.000508 17 C 6.0000 0 12.011 16.494380 -17.147968 0.000047 18 C 6.0000 0 12.011 20.808317 -11.629821 0.000542 19 C 6.0000 0 12.011 23.392599 -4.693271 0.000879 20 C 6.0000 0 12.011 22.797259 7.023107 0.000943 21 C 6.0000 0 12.011 23.736948 -2.513011 0.000943 22 C 6.0000 0 12.011 21.965510 -9.283635 0.000680 23 C 6.0000 0 12.011 18.025990 -15.562197 0.000217 24 C 6.0000 0 12.011 12.689195 -20.092632 -0.000308 25 C 6.0000 0 12.011 5.870366 -22.989155 -0.000913 26 C 6.0000 0 12.011 -1.098772 -23.690202 -0.001277 27 C 6.0000 0 12.011 -8.362448 -22.206841 -0.001081 28 C 6.0000 0 12.011 -14.500220 -18.840411 -0.000323 29 C 6.0000 0 12.011 -19.627656 -13.496093 0.000610 30 C 6.0000 0 12.011 -22.740305 -7.217909 0.001185 31 C 6.0000 0 12.011 -23.758763 2.302038 0.001166 32 C 6.0000 0 12.011 -21.883785 9.474325 0.000731 33 C 6.0000 0 12.011 -18.150706 15.395678 0.000076 34 C 6.0000 0 12.011 -12.506875 20.200214 -0.000561 35 C 6.0000 0 12.011 -6.061098 22.939884 -0.001070 36 C 6.0000 0 12.011 1.310788 23.679960 -0.001225 37 C 6.0000 0 12.011 8.170936 22.285512 -0.000888 38 C 6.0000 0 12.011 14.662281 18.715007 -0.000217 39 C 6.0000 0 12.011 19.513216 13.659326 0.000518 40 C 6.0000 0 12.011 18.150706 15.397829 0.000306 41 C 6.0000 0 12.011 21.880867 9.474578 0.000847 42 C 6.0000 0 12.011 23.752138 2.301360 0.001003 43 C 6.0000 0 12.011 22.735218 -7.218965 0.000792 44 C 6.0000 0 12.011 19.631159 -13.501386 0.000380 45 C 6.0000 0 12.011 14.504143 -18.845906 -0.000127 46 C 6.0000 0 12.011 8.366093 -22.211319 -0.000705 47 C 6.0000 0 12.011 1.101799 -23.692190 -0.001194 48 C 6.0000 0 12.011 -5.866927 -22.985030 -0.001219 49 C 6.0000 0 12.011 -12.684709 -20.086407 -0.000625 50 C 6.0000 0 12.011 -18.022700 -15.548952 0.000333 51 C 6.0000 0 12.011 -21.967327 -9.281479 0.001056 52 C 6.0000 0 12.011 -23.744517 -2.512374 0.001264 53 C 6.0000 0 12.011 -22.801341 7.023282 0.000905 54 C 6.0000 0 12.011 -19.514125 13.657933 0.000299 55 C 6.0000 0 12.011 -14.660688 18.711229 -0.000365 56 C 6.0000 0 12.011 -8.168923 22.281251 -0.000911 57 C 6.0000 0 12.011 -1.309440 23.679194 -0.001223 58 C 6.0000 0 12.011 6.062840 22.943316 -0.001054 59 C 6.0000 0 12.011 12.508927 20.204621 -0.000467 60 C 6.0000 0 12.011 -23.874643 0.104746 0.001236 61 C 6.0000 0 12.011 23.867207 0.104050 0.000985 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.707749688027 0.00000000 0.00000000 C 2 1 0 3.919981260681 162.50420128 0.00000000 C 3 2 1 3.706721573333 162.48980795 0.00000000 C 4 3 2 3.921319642181 162.75779179 0.00000000 C 5 4 3 3.702531188991 162.69023121 0.00000000 C 6 5 4 3.921359669569 162.70806548 0.00000000 C 7 6 5 3.706788612520 162.79341875 0.00000000 C 8 7 6 3.919989799357 162.50167538 0.00000000 C 9 8 7 3.707768574477 162.50290735 0.00000000 C 10 9 8 5.068405551062 159.77314794 0.00000000 C 11 10 9 3.917228861981 159.25449417 0.00000000 C 12 11 10 3.706649774960 162.41630996 0.00000000 C 13 12 11 3.917625110327 162.66080851 0.00000000 C 14 13 12 3.706696752362 162.69332061 0.00000000 C 15 14 13 3.924758145310 162.72966002 0.00000000 C 16 15 14 3.706640657213 162.72721332 0.00000000 C 17 16 15 3.917642455498 162.67626981 0.00000000 C 18 17 16 3.706507839368 162.59833511 0.00000000 C 19 18 17 3.917135189067 162.41606483 0.00000000 C 1 2 3 1.168733097471 5.96010652 180.00089891 C 20 19 18 1.168045408354 168.54175412 0.00000000 C 19 18 17 1.384350465465 168.23625196 0.00000000 C 18 17 16 1.166652624762 168.58565519 0.00000000 C 17 16 15 1.382479915873 168.49150764 0.00000000 C 16 15 14 1.166610659897 168.50678605 0.00000000 C 15 14 13 1.387202518353 168.50230187 0.00000000 C 14 13 12 1.168438360803 168.39670495 0.00000000 C 13 12 11 1.384387071600 168.56804294 0.00000000 C 12 11 10 1.170007051657 168.20180206 0.00000000 C 11 10 9 1.381126831470 165.11884537 0.00000000 C 10 9 8 1.383578256756 168.38537525 0.00000000 C 9 8 7 1.166633674095 168.42812198 0.00000000 C 8 7 6 1.384250941985 168.20070075 0.00000000 C 7 6 5 1.166422234244 168.67251558 0.00000000 C 6 5 4 1.384326484754 168.51608102 0.00000000 C 5 4 3 1.163659510943 168.35067781 0.00000000 C 4 3 2 1.382568333785 168.54858571 0.00000000 C 3 2 1 1.166691908241 168.21169663 0.00000000 C 2 1 21 1.380879009336 168.33100243 180.00085896 C 40 2 21 1.168849789837 174.04261912 0.00000000 C 2 1 21 1.166635122210 5.92781710 0.00000000 C 1 2 3 1.383578158528 168.38157311 0.00000000 C 23 19 24 1.166029752880 174.19186583 0.00000000 C 19 18 17 1.170003382525 5.84868559 180.00324596 C 25 17 26 1.165195014312 174.27977900 0.00000000 C 17 16 15 1.168413915821 5.70725937 179.99572948 C 27 15 28 1.164492476019 174.26361522 0.00000000 C 15 14 13 1.166626518719 5.75210731 180.00231401 C 29 13 30 1.165222198869 173.96229836 0.00000000 C 13 12 11 1.169763494132 5.84530123 180.00006273 C 31 11 32 1.166090158789 174.08516763 0.00000000 C 11 10 9 1.168047864097 9.26443784 179.99979433 C 10 9 8 1.168738522681 5.95716161 179.99935451 C 34 8 35 1.168831046238 174.43352254 0.00000000 C 8 7 6 1.166700427792 5.71026776 180.00384678 C 36 6 37 1.168598355630 174.14972432 0.00000000 C 6 5 4 1.163658640390 5.66233218 180.00155942 C 38 4 39 1.168604007312 174.24760978 0.00000000 C 4 3 2 1.166422369541 5.89091100 180.00552370 C 32 10 54 1.164372838681 174.14570862 0.00000000 C 43 1 21 1.164359311604 174.15582751 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.006631483503 0.00000000 0.00000000 C 2 1 0 7.407691032791 162.50420128 0.00000000 C 3 2 1 7.004688628296 162.48980795 0.00000000 C 4 3 2 7.410220207288 162.75779179 0.00000000 C 5 4 3 6.996769949496 162.69023121 0.00000000 C 6 5 4 7.410295848089 162.70806548 0.00000000 C 7 6 5 7.004815314000 162.79341875 0.00000000 C 8 7 6 7.407707168549 162.50167538 0.00000000 C 9 8 7 7.006667173722 162.50290735 0.00000000 C 10 9 8 9.577898427153 159.77314794 0.00000000 C 11 10 9 7.402489753036 159.25449417 0.00000000 C 12 11 10 7.004552949036 162.41630996 0.00000000 C 13 12 11 7.403238553892 162.66080851 0.00000000 C 14 13 12 7.004641723460 162.69332061 0.00000000 C 15 14 13 7.416718036513 162.72966002 0.00000000 C 16 15 14 7.004535718991 162.72721332 0.00000000 C 17 16 15 7.403271331513 162.67626981 0.00000000 C 18 17 16 7.004284729638 162.59833511 0.00000000 C 19 18 17 7.402312736883 162.41606483 0.00000000 C 1 2 3 2.208585477870 5.96010652 180.00089891 C 20 19 18 2.207285933773 168.54175412 0.00000000 C 19 18 17 2.616043253095 168.23625196 0.00000000 C 18 17 16 2.204653954221 168.58565519 0.00000000 C 17 16 15 2.612508426647 168.49150764 0.00000000 C 16 15 14 2.204574652119 168.50678605 0.00000000 C 15 14 13 2.621432851973 168.50230187 0.00000000 C 14 13 12 2.208028506285 168.39670495 0.00000000 C 13 12 11 2.616112428665 168.56804294 0.00000000 C 12 11 10 2.210992902387 168.20180206 0.00000000 C 11 10 9 2.609951467688 165.11884537 0.00000000 C 10 9 8 2.614583990118 168.38537525 0.00000000 C 9 8 7 2.204618142650 168.42812198 0.00000000 C 8 7 6 2.615855180975 168.20070075 0.00000000 C 7 6 5 2.204218579237 168.67251558 0.00000000 C 6 5 4 2.615997936118 168.51608102 0.00000000 C 5 4 3 2.198997788816 168.35067781 0.00000000 C 4 3 2 2.612675512286 168.54858571 0.00000000 C 3 2 1 2.204728189238 168.21169663 0.00000000 C 2 1 21 2.609483151726 168.33100243 180.00085896 C 40 2 21 2.208805994483 174.04261912 0.00000000 C 2 1 21 2.204620879190 5.92781710 0.00000000 C 1 2 3 2.614583804493 168.38157311 0.00000000 C 23 19 24 2.203476896947 174.19186583 0.00000000 C 19 18 17 2.210985968735 5.84868559 180.00324596 C 25 17 26 2.201899469661 174.27977900 0.00000000 C 17 16 15 2.207982311965 5.70725937 179.99572948 C 27 15 28 2.200571864687 174.26361522 0.00000000 C 15 14 13 2.204604620949 5.75210731 180.00231401 C 29 13 30 2.201950841029 173.96229836 0.00000000 C 13 12 11 2.210532645369 5.84530123 180.00006273 C 31 11 32 2.203591047572 174.08516763 0.00000000 C 11 10 9 2.207290574455 9.26443784 179.99979433 C 10 9 8 2.208595730030 5.95716161 179.99935451 C 34 8 35 2.208770574214 174.43352254 0.00000000 C 8 7 6 2.204744288856 5.71026776 180.00384678 C 36 6 37 2.208330852691 174.14972432 0.00000000 C 6 5 4 2.198996143708 5.66233218 180.00155942 C 38 4 39 2.208341532822 174.24760978 0.00000000 C 4 3 2 2.204218834911 5.89091100 180.00552370 C 32 10 54 2.200345782884 174.14570862 0.00000000 C 43 1 21 2.200320220413 174.15582751 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 ... 28196 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69946 la=0 lb=0: 7936 shell pairs la=1 lb=0: 11348 shell pairs la=1 lb=1: 3968 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2030 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 = 37.37 MB left = 7462.63 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= 3943.677010360299 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.684e-08 Time for diagonalization ... 0.181 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 2.179e-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 ... 0.208 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 ... 375831 Total number of batches ... 5891 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 3.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 93.7 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 .... C62a Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 372 Basis Dimension Dim .... 1178 Nuclear Repulsion ENuc .... 3943.6770103603 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 ( 0.3 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 = 371.999744905 EX = -316.424133502 EC = -12.068878411 EX+EC = -328.493011913 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.2 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.7 sec) ------------------ **** ENERGY FILE WAS UPDATED (C62a.en.tmp) **** Finished Guess after 11.4 sec Maximum memory used throughout the entire GUESS-calculation: 57.6 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 -2358.9256100433294705 0.00e+00 2.73e-02 7.73e-02 9.58e-02 0.700 1.8 Warning: op=0 Small HOMO/LUMO gap ( 0.079) - skipping pre-diagonalization Will do a full diagonalization 2 -2359.3861422676891380 -4.61e-01 1.63e-02 4.52e-02 5.98e-02 0.700 2.6 ***Turning on AO-DIIS*** 3 -2359.6321721221747794 -2.46e-01 1.89e-02 4.64e-02 3.06e-02 0.700 2.3 4 -2359.7743749434330311 -1.42e-01 5.33e-02 1.40e-01 1.86e-02 0.000 1.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.0652169070426680 -2.91e-01 4.82e-03 1.19e-02 2.94e-03 2.5 *** Restarting incremental Fock matrix formation *** 6 -2360.0661413673078641 -9.24e-04 1.55e-03 3.74e-03 5.46e-04 1.4 7 -2360.0661976222190788 -5.63e-05 1.25e-03 3.14e-03 2.87e-04 1.7 8 -2360.0661970330766053 5.89e-07 5.94e-04 1.82e-03 4.39e-04 1.5 9 -2360.0662221320180834 -2.51e-05 6.21e-04 1.65e-03 1.75e-04 1.8 10 -2360.0662256903451635 -3.56e-06 2.11e-04 7.20e-04 1.99e-04 1.6 11 -2360.0662274969799910 -1.81e-06 4.29e-04 1.12e-03 1.02e-04 1.7 12 -2360.0662308628261599 -3.37e-06 6.08e-05 2.82e-04 4.02e-05 2.2 13 -2360.0662307623497327 1.00e-07 1.38e-04 3.45e-04 4.64e-05 1.9 14 -2360.0662315237932489 -7.61e-07 4.02e-05 1.77e-04 2.64e-05 1.9 15 -2360.0662313651982913 1.59e-07 5.85e-05 1.55e-04 2.94e-05 2.1 16 -2360.0662316448870115 -2.80e-07 6.48e-05 1.43e-04 5.11e-06 2.5 17 -2360.0662316807138268 -3.58e-08 1.21e-05 3.51e-05 1.26e-05 2.1 18 -2360.0662317747392080 -9.40e-08 3.03e-05 9.54e-05 1.70e-06 2.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62a.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.06623170987586 Eh -64220.66708 eV Components: Nuclear Repulsion : 3943.67701036029939 Eh 107312.90713 eV Electronic Energy : -6303.74324207017526 Eh -171533.57422 eV One Electron Energy: -11009.22547008970832 Eh -299576.25520 eV Two Electron Energy: 4705.48222801953307 Eh 128042.68099 eV Virial components: Potential Energy : -4715.38443960906716 Eh -128312.13386 eV Kinetic Energy : 2355.31820789919129 Eh 64091.46678 eV Virial Ratio : 2.00201587360670 DFT components: N(Alpha) : 186.000015533683 electrons N(Beta) : 186.000015533683 electrons N(Total) : 372.000031067367 electrons E(X) : -322.778176515235 Eh E(C) : -12.108878544033 Eh E(XC) : -334.887055059268 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.4025e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.5394e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.0303e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9385e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7032e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.7784e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.093712 -274.6639 1 2.0000 -10.093658 -274.6624 2 2.0000 -10.093519 -274.6586 3 2.0000 -10.093512 -274.6584 4 2.0000 -10.093483 -274.6576 5 2.0000 -10.093466 -274.6572 6 2.0000 -10.093456 -274.6569 7 2.0000 -10.093446 -274.6566 8 2.0000 -10.093439 -274.6564 9 2.0000 -10.093423 -274.6560 10 2.0000 -10.093421 -274.6560 11 2.0000 -10.093392 -274.6552 12 2.0000 -10.093372 -274.6546 13 2.0000 -10.093300 -274.6527 14 2.0000 -10.093233 -274.6508 15 2.0000 -10.093231 -274.6508 16 2.0000 -10.093226 -274.6506 17 2.0000 -10.093080 -274.6467 18 2.0000 -10.093012 -274.6448 19 2.0000 -10.093011 -274.6448 20 2.0000 -10.093009 -274.6447 21 2.0000 -10.092901 -274.6418 22 2.0000 -10.092892 -274.6416 23 2.0000 -10.092874 -274.6411 24 2.0000 -10.092837 -274.6401 25 2.0000 -10.092811 -274.6394 26 2.0000 -10.092775 -274.6384 27 2.0000 -10.092739 -274.6374 28 2.0000 -10.092726 -274.6370 29 2.0000 -10.092723 -274.6369 30 2.0000 -10.092544 -274.6321 31 2.0000 -10.090617 -274.5796 32 2.0000 -10.090553 -274.5779 33 2.0000 -10.090392 -274.5735 34 2.0000 -10.090389 -274.5734 35 2.0000 -10.090332 -274.5719 36 2.0000 -10.090324 -274.5717 37 2.0000 -10.090319 -274.5715 38 2.0000 -10.090293 -274.5708 39 2.0000 -10.090271 -274.5702 40 2.0000 -10.090268 -274.5702 41 2.0000 -10.090267 -274.5701 42 2.0000 -10.090201 -274.5683 43 2.0000 -10.090183 -274.5678 44 2.0000 -10.090099 -274.5656 45 2.0000 -10.090050 -274.5642 46 2.0000 -10.090047 -274.5641 47 2.0000 -10.090031 -274.5637 48 2.0000 -10.089875 -274.5595 49 2.0000 -10.089837 -274.5584 50 2.0000 -10.089834 -274.5583 51 2.0000 -10.089813 -274.5578 52 2.0000 -10.089694 -274.5545 53 2.0000 -10.089685 -274.5543 54 2.0000 -10.089648 -274.5533 55 2.0000 -10.089604 -274.5521 56 2.0000 -10.089602 -274.5520 57 2.0000 -10.089519 -274.5498 58 2.0000 -10.089498 -274.5492 59 2.0000 -10.089495 -274.5491 60 2.0000 -10.089487 -274.5489 61 2.0000 -10.089301 -274.5438 62 2.0000 -0.833082 -22.6693 63 2.0000 -0.832579 -22.6556 64 2.0000 -0.832550 -22.6548 65 2.0000 -0.830994 -22.6125 66 2.0000 -0.830983 -22.6122 67 2.0000 -0.828390 -22.5416 68 2.0000 -0.828362 -22.5409 69 2.0000 -0.824746 -22.4425 70 2.0000 -0.824728 -22.4420 71 2.0000 -0.820143 -22.3172 72 2.0000 -0.820058 -22.3149 73 2.0000 -0.814553 -22.1651 74 2.0000 -0.814442 -22.1621 75 2.0000 -0.807992 -21.9866 76 2.0000 -0.807948 -21.9854 77 2.0000 -0.800591 -21.7852 78 2.0000 -0.800567 -21.7845 79 2.0000 -0.792471 -21.5642 80 2.0000 -0.792327 -21.5603 81 2.0000 -0.783570 -21.3220 82 2.0000 -0.783538 -21.3211 83 2.0000 -0.774236 -21.0680 84 2.0000 -0.774170 -21.0662 85 2.0000 -0.764659 -20.8074 86 2.0000 -0.764614 -20.8062 87 2.0000 -0.755389 -20.5552 88 2.0000 -0.755335 -20.5537 89 2.0000 -0.747360 -20.3367 90 2.0000 -0.747322 -20.3357 91 2.0000 -0.742365 -20.2008 92 2.0000 -0.742314 -20.1994 93 2.0000 -0.678500 -18.4629 94 2.0000 -0.678366 -18.4593 95 2.0000 -0.672647 -18.3037 96 2.0000 -0.672480 -18.2991 97 2.0000 -0.662868 -18.0376 98 2.0000 -0.662779 -18.0351 99 2.0000 -0.651067 -17.7164 100 2.0000 -0.651013 -17.7150 101 2.0000 -0.638294 -17.3689 102 2.0000 -0.638176 -17.3657 103 2.0000 -0.625035 -17.0081 104 2.0000 -0.625007 -17.0073 105 2.0000 -0.611844 -16.6491 106 2.0000 -0.611771 -16.6471 107 2.0000 -0.598967 -16.2987 108 2.0000 -0.598830 -16.2950 109 2.0000 -0.586684 -15.9645 110 2.0000 -0.586505 -15.9596 111 2.0000 -0.575191 -15.6518 112 2.0000 -0.575143 -15.6504 113 2.0000 -0.564910 -15.3720 114 2.0000 -0.564865 -15.3707 115 2.0000 -0.556081 -15.1317 116 2.0000 -0.555953 -15.1282 117 2.0000 -0.548813 -14.9339 118 2.0000 -0.548801 -14.9336 119 2.0000 -0.543538 -14.7904 120 2.0000 -0.543417 -14.7871 121 2.0000 -0.540215 -14.7000 122 2.0000 -0.540187 -14.6992 123 2.0000 -0.539054 -14.6684 124 2.0000 -0.400825 -10.9070 125 2.0000 -0.400789 -10.9060 126 2.0000 -0.399989 -10.8842 127 2.0000 -0.399953 -10.8833 128 2.0000 -0.399941 -10.8829 129 2.0000 -0.399905 -10.8820 130 2.0000 -0.397386 -10.8134 131 2.0000 -0.397368 -10.8129 132 2.0000 -0.397358 -10.8127 133 2.0000 -0.397339 -10.8121 134 2.0000 -0.393087 -10.6964 135 2.0000 -0.393069 -10.6960 136 2.0000 -0.393053 -10.6955 137 2.0000 -0.393036 -10.6950 138 2.0000 -0.387054 -10.5323 139 2.0000 -0.387054 -10.5323 140 2.0000 -0.387034 -10.5317 141 2.0000 -0.387033 -10.5317 142 2.0000 -0.379379 -10.3234 143 2.0000 -0.379357 -10.3228 144 2.0000 -0.379284 -10.3208 145 2.0000 -0.379263 -10.3203 146 2.0000 -0.369988 -10.0679 147 2.0000 -0.369940 -10.0666 148 2.0000 -0.369871 -10.0647 149 2.0000 -0.369822 -10.0634 150 2.0000 -0.358882 -9.7657 151 2.0000 -0.358832 -9.7643 152 2.0000 -0.358800 -9.7635 153 2.0000 -0.358752 -9.7621 154 2.0000 -0.346172 -9.4198 155 2.0000 -0.346132 -9.4187 156 2.0000 -0.346053 -9.4166 157 2.0000 -0.346013 -9.4155 158 2.0000 -0.331931 -9.0323 159 2.0000 -0.331796 -9.0286 160 2.0000 -0.331773 -9.0280 161 2.0000 -0.331634 -9.0242 162 2.0000 -0.316105 -8.6016 163 2.0000 -0.316074 -8.6008 164 2.0000 -0.315904 -8.5962 165 2.0000 -0.315870 -8.5953 166 2.0000 -0.299019 -8.1367 167 2.0000 -0.298940 -8.1346 168 2.0000 -0.298775 -8.1301 169 2.0000 -0.298696 -8.1279 170 2.0000 -0.280853 -7.6424 171 2.0000 -0.280828 -7.6417 172 2.0000 -0.280574 -7.6348 173 2.0000 -0.280547 -7.6341 174 2.0000 -0.262359 -7.1392 175 2.0000 -0.262289 -7.1372 176 2.0000 -0.262054 -7.1308 177 2.0000 -0.261981 -7.1289 178 2.0000 -0.245049 -6.6681 179 2.0000 -0.244968 -6.6659 180 2.0000 -0.244727 -6.6594 181 2.0000 -0.244656 -6.6574 182 2.0000 -0.233027 -6.3410 183 2.0000 -0.232948 -6.3388 184 2.0000 -0.232713 -6.3324 185 2.0000 -0.232638 -6.3304 186 0.0000 -0.141881 -3.8608 187 0.0000 -0.141738 -3.8569 188 0.0000 -0.141682 -3.8554 189 0.0000 -0.141530 -3.8512 190 0.0000 -0.126709 -3.4479 191 0.0000 -0.126643 -3.4461 192 0.0000 -0.126593 -3.4448 193 0.0000 -0.126499 -3.4422 194 0.0000 -0.103290 -2.8107 195 0.0000 -0.103199 -2.8082 196 0.0000 -0.103121 -2.8061 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.004170 1 C : 0.003612 2 C : -0.002359 3 C : 0.000317 4 C : -0.000016 5 C : -0.000095 6 C : 0.000243 7 C : -0.002235 8 C : 0.003636 9 C : 0.004435 10 C : 0.005852 11 C : -0.004106 12 C : -0.000012 13 C : 0.001694 14 C : -0.002395 15 C : -0.001170 16 C : 0.001223 17 C : -0.000326 18 C : -0.001247 19 C : 0.005172 20 C : 0.002115 21 C : -0.002506 22 C : -0.001788 23 C : -0.000188 24 C : -0.000241 25 C : 0.000502 26 C : -0.001854 27 C : -0.000117 28 C : -0.005703 29 C : 0.005380 30 C : -0.001217 31 C : -0.002008 32 C : -0.002268 33 C : 0.002040 34 C : -0.004411 35 C : 0.001286 36 C : -0.003089 37 C : -0.000295 38 C : 0.000241 39 C : 0.004030 40 C : 0.002138 41 C : -0.002305 42 C : -0.001711 43 C : -0.000980 44 C : 0.005957 45 C : -0.004735 46 C : 0.000948 47 C : -0.002373 48 C : 0.000782 49 C : -0.001085 50 C : 0.003570 51 C : -0.001828 52 C : -0.002661 53 C : 0.002012 54 C : 0.004142 55 C : 0.000060 56 C : -0.000358 57 C : -0.003040 58 C : 0.001278 59 C : -0.004456 60 C : -0.000558 61 C : -0.001097 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.464288 s : 3.464288 pz : 0.986142 p : 2.490884 px : 0.967619 py : 0.537122 dz2 : 0.003156 d : 0.040659 dxz : 0.000688 dyz : 0.013327 dx2y2 : 0.010557 dxy : 0.012931 1 C s : 3.464225 s : 3.464225 pz : 0.985964 p : 2.491243 px : 0.871777 py : 0.633502 dz2 : 0.003161 d : 0.040920 dxz : 0.003217 dyz : 0.010915 dx2y2 : 0.012411 dxy : 0.011216 2 C s : 3.464956 s : 3.464956 pz : 0.985570 p : 2.496648 px : 0.753529 py : 0.757548 dz2 : 0.003153 d : 0.040756 dxz : 0.007685 dyz : 0.006388 dx2y2 : 0.013957 dxy : 0.009573 3 C s : 3.466490 s : 3.466490 pz : 0.986197 p : 2.492353 px : 0.608224 py : 0.897932 dz2 : 0.003158 d : 0.040840 dxz : 0.011237 dyz : 0.002865 dx2y2 : 0.012793 dxy : 0.010787 4 C s : 3.464395 s : 3.464395 pz : 0.985879 p : 2.494723 px : 0.535343 py : 0.973501 dz2 : 0.003152 d : 0.040898 dxz : 0.013858 dyz : 0.000285 dx2y2 : 0.009596 dxy : 0.014006 5 C s : 3.464523 s : 3.464523 pz : 0.985888 p : 2.494673 px : 0.535307 py : 0.973478 dz2 : 0.003152 d : 0.040898 dxz : 0.013856 dyz : 0.000287 dx2y2 : 0.009599 dxy : 0.014003 6 C s : 3.466683 s : 3.466683 pz : 0.986192 p : 2.492234 px : 0.608128 py : 0.897913 dz2 : 0.003158 d : 0.040841 dxz : 0.011238 dyz : 0.002865 dx2y2 : 0.012792 dxy : 0.010788 7 C s : 3.464811 s : 3.464811 pz : 0.985568 p : 2.496669 px : 0.753438 py : 0.757663 dz2 : 0.003153 d : 0.040755 dxz : 0.007691 dyz : 0.006381 dx2y2 : 0.013955 dxy : 0.009575 8 C s : 3.464183 s : 3.464183 pz : 0.985954 p : 2.491262 px : 0.871554 py : 0.633754 dz2 : 0.003161 d : 0.040920 dxz : 0.003223 dyz : 0.010910 dx2y2 : 0.012414 dxy : 0.011212 9 C s : 3.464090 s : 3.464090 pz : 0.986154 p : 2.490816 px : 0.967489 py : 0.537173 dz2 : 0.003156 d : 0.040659 dxz : 0.000691 dyz : 0.013323 dx2y2 : 0.010561 dxy : 0.012927 10 C s : 3.463480 s : 3.463480 pz : 0.986271 p : 2.489845 px : 0.966288 py : 0.537286 dz2 : 0.003162 d : 0.040823 dxz : 0.000542 dyz : 0.013543 dx2y2 : 0.009890 dxy : 0.013686 11 C s : 3.464538 s : 3.464538 pz : 0.985762 p : 2.498998 px : 0.883304 py : 0.629931 dz2 : 0.003153 d : 0.040571 dxz : 0.003557 dyz : 0.010424 dx2y2 : 0.013190 dxy : 0.010247 12 C s : 3.464573 s : 3.464573 pz : 0.986215 p : 2.494853 px : 0.740398 py : 0.768239 dz2 : 0.003154 d : 0.040585 dxz : 0.007204 dyz : 0.006777 dx2y2 : 0.014002 dxy : 0.009449 13 C s : 3.464308 s : 3.464308 pz : 0.985798 p : 2.493263 px : 0.615826 py : 0.891640 dz2 : 0.003158 d : 0.040735 dxz : 0.011519 dyz : 0.002534 dx2y2 : 0.011807 dxy : 0.011717 14 C s : 3.466131 s : 3.466131 pz : 0.985980 p : 2.495672 px : 0.532855 py : 0.976837 dz2 : 0.003147 d : 0.040592 dxz : 0.013584 dyz : 0.000418 dx2y2 : 0.010158 dxy : 0.013285 15 C s : 3.465470 s : 3.465470 pz : 0.986086 p : 2.495108 px : 0.532607 py : 0.976416 dz2 : 0.003147 d : 0.040593 dxz : 0.013587 dyz : 0.000414 dx2y2 : 0.010153 dxy : 0.013292 16 C s : 3.464855 s : 3.464855 pz : 0.985789 p : 2.493190 px : 0.615603 py : 0.891798 dz2 : 0.003158 d : 0.040732 dxz : 0.011522 dyz : 0.002530 dx2y2 : 0.011802 dxy : 0.011721 17 C s : 3.466661 s : 3.466661 pz : 0.986167 p : 2.492925 px : 0.739785 py : 0.766974 dz2 : 0.003153 d : 0.040740 dxz : 0.007260 dyz : 0.006800 dx2y2 : 0.014080 dxy : 0.009447 18 C s : 3.464625 s : 3.464625 pz : 0.985861 p : 2.496054 px : 0.882255 py : 0.627937 dz2 : 0.003153 d : 0.040568 dxz : 0.003536 dyz : 0.010442 dx2y2 : 0.013175 dxy : 0.010263 19 C s : 3.464188 s : 3.464188 pz : 0.986237 p : 2.489817 px : 0.966153 py : 0.537426 dz2 : 0.003162 d : 0.040823 dxz : 0.000539 dyz : 0.013546 dx2y2 : 0.009889 dxy : 0.013688 20 C s : 3.460852 s : 3.460852 pz : 0.985922 p : 2.496421 px : 0.940539 py : 0.569960 dz2 : 0.003152 d : 0.040613 dxz : 0.001171 dyz : 0.012828 dx2y2 : 0.010476 dxy : 0.012986 21 C s : 3.462254 s : 3.462254 pz : 0.985735 p : 2.499699 px : 0.983016 py : 0.530948 dz2 : 0.003147 d : 0.040553 dxz : 0.000239 dyz : 0.013743 dx2y2 : 0.009878 dxy : 0.013547 22 C s : 3.463700 s : 3.463700 pz : 0.986021 p : 2.497295 px : 0.910967 py : 0.600308 dz2 : 0.003153 d : 0.040793 dxz : 0.002081 dyz : 0.012005 dx2y2 : 0.011401 dxy : 0.012152 23 C s : 3.462897 s : 3.462897 pz : 0.985643 p : 2.496442 px : 0.798419 py : 0.712380 dz2 : 0.003157 d : 0.040849 dxz : 0.006298 dyz : 0.007812 dx2y2 : 0.014132 dxy : 0.009450 24 C s : 3.464970 s : 3.464970 pz : 0.986104 p : 2.494362 px : 0.647718 py : 0.860540 dz2 : 0.003157 d : 0.040909 dxz : 0.010044 dyz : 0.004094 dx2y2 : 0.013583 dxy : 0.010031 25 C s : 3.465407 s : 3.465407 pz : 0.985824 p : 2.493296 px : 0.553953 py : 0.953519 dz2 : 0.003156 d : 0.040796 dxz : 0.013287 dyz : 0.000799 dx2y2 : 0.010127 dxy : 0.013427 26 C s : 3.466383 s : 3.466383 pz : 0.985974 p : 2.494756 px : 0.524713 py : 0.984068 dz2 : 0.003147 d : 0.040715 dxz : 0.014012 dyz : 0.000052 dx2y2 : 0.009415 dxy : 0.014089 27 C s : 3.465500 s : 3.465500 pz : 0.986147 p : 2.493927 px : 0.575018 py : 0.932763 dz2 : 0.003157 d : 0.040690 dxz : 0.012203 dyz : 0.001828 dx2y2 : 0.011867 dxy : 0.011636 28 C s : 3.465912 s : 3.465912 pz : 0.985586 p : 2.498958 px : 0.707731 py : 0.805641 dz2 : 0.003152 d : 0.040833 dxz : 0.009103 dyz : 0.005012 dx2y2 : 0.013501 dxy : 0.010066 29 C s : 3.461552 s : 3.461552 pz : 0.986267 p : 2.492225 px : 0.830164 py : 0.675795 dz2 : 0.003167 d : 0.040843 dxz : 0.004490 dyz : 0.009594 dx2y2 : 0.013238 dxy : 0.010354 30 C s : 3.466856 s : 3.466856 pz : 0.985618 p : 2.493439 px : 0.948418 py : 0.559404 dz2 : 0.003160 d : 0.040922 dxz : 0.001451 dyz : 0.012692 dx2y2 : 0.011519 dxy : 0.012100 31 C s : 3.468109 s : 3.468109 pz : 0.985683 p : 2.493000 px : 0.979078 py : 0.528239 dz2 : 0.003154 d : 0.040899 dxz : 0.000144 dyz : 0.013997 dx2y2 : 0.009484 dxy : 0.014120 32 C s : 3.464496 s : 3.464496 pz : 0.985875 p : 2.497050 px : 0.917291 py : 0.593884 dz2 : 0.003151 d : 0.040723 dxz : 0.002418 dyz : 0.011638 dx2y2 : 0.012429 dxy : 0.011087 33 C s : 3.463731 s : 3.463731 pz : 0.986338 p : 2.493594 px : 0.787357 py : 0.719900 dz2 : 0.003154 d : 0.040634 dxz : 0.005810 dyz : 0.008193 dx2y2 : 0.013757 dxy : 0.009719 34 C s : 3.465166 s : 3.465166 pz : 0.985601 p : 2.498552 px : 0.663285 py : 0.849666 dz2 : 0.003150 d : 0.040693 dxz : 0.010371 dyz : 0.003679 dx2y2 : 0.012673 dxy : 0.010820 35 C s : 3.462670 s : 3.462670 pz : 0.986014 p : 2.495420 px : 0.550144 py : 0.959262 dz2 : 0.003153 d : 0.040625 dxz : 0.012995 dyz : 0.001008 dx2y2 : 0.010965 dxy : 0.012503 36 C s : 3.469549 s : 3.469549 pz : 0.985792 p : 2.492764 px : 0.521989 py : 0.984984 dz2 : 0.003147 d : 0.040775 dxz : 0.014001 dyz : 0.000092 dx2y2 : 0.009616 dxy : 0.013919 37 C s : 3.466219 s : 3.466219 pz : 0.985988 p : 2.493363 px : 0.581236 py : 0.926139 dz2 : 0.003158 d : 0.040713 dxz : 0.012477 dyz : 0.001567 dx2y2 : 0.010913 dxy : 0.012599 38 C s : 3.464477 s : 3.464477 pz : 0.986312 p : 2.494598 px : 0.694695 py : 0.813591 dz2 : 0.003151 d : 0.040684 dxz : 0.008636 dyz : 0.005400 dx2y2 : 0.013955 dxy : 0.009542 39 C s : 3.462840 s : 3.462840 pz : 0.985682 p : 2.492335 px : 0.840106 py : 0.666547 dz2 : 0.003161 d : 0.040795 dxz : 0.004875 dyz : 0.009198 dx2y2 : 0.013849 dxy : 0.009711 40 C s : 3.463604 s : 3.463604 pz : 0.986336 p : 2.493624 px : 0.787530 py : 0.719758 dz2 : 0.003154 d : 0.040634 dxz : 0.005803 dyz : 0.008200 dx2y2 : 0.013755 dxy : 0.009722 41 C s : 3.464498 s : 3.464498 pz : 0.985869 p : 2.497083 px : 0.917471 py : 0.593744 dz2 : 0.003151 d : 0.040723 dxz : 0.002413 dyz : 0.011643 dx2y2 : 0.012426 dxy : 0.011091 42 C s : 3.467902 s : 3.467902 pz : 0.985690 p : 2.492910 px : 0.979118 py : 0.528102 dz2 : 0.003154 d : 0.040900 dxz : 0.000143 dyz : 0.013998 dx2y2 : 0.009483 dxy : 0.014121 43 C s : 3.466949 s : 3.466949 pz : 0.985669 p : 2.493104 px : 0.948134 py : 0.559301 dz2 : 0.003160 d : 0.040927 dxz : 0.001440 dyz : 0.012705 dx2y2 : 0.011506 dxy : 0.012116 44 C s : 3.460620 s : 3.460620 pz : 0.986296 p : 2.492753 px : 0.831801 py : 0.674655 dz2 : 0.003159 d : 0.040670 dxz : 0.004439 dyz : 0.009572 dx2y2 : 0.013156 dxy : 0.010344 45 C s : 3.466909 s : 3.466909 pz : 0.985560 p : 2.497012 px : 0.706256 py : 0.805197 dz2 : 0.003151 d : 0.040813 dxz : 0.009096 dyz : 0.005010 dx2y2 : 0.013494 dxy : 0.010061 46 C s : 3.464964 s : 3.464964 pz : 0.986182 p : 2.493397 px : 0.574712 py : 0.932503 dz2 : 0.003157 d : 0.040690 dxz : 0.012205 dyz : 0.001824 dx2y2 : 0.011864 dxy : 0.011640 47 C s : 3.466285 s : 3.466285 pz : 0.985818 p : 2.495372 px : 0.525696 py : 0.983858 dz2 : 0.003147 d : 0.040715 dxz : 0.014014 dyz : 0.000052 dx2y2 : 0.009414 dxy : 0.014090 48 C s : 3.465074 s : 3.465074 pz : 0.985912 p : 2.493346 px : 0.553450 py : 0.953984 dz2 : 0.003156 d : 0.040798 dxz : 0.013283 dyz : 0.000804 dx2y2 : 0.010135 dxy : 0.013421 49 C s : 3.466219 s : 3.466219 pz : 0.986075 p : 2.493955 px : 0.647657 py : 0.860223 dz2 : 0.003157 d : 0.040911 dxz : 0.010048 dyz : 0.004092 dx2y2 : 0.013580 dxy : 0.010035 50 C s : 3.462996 s : 3.462996 pz : 0.985801 p : 2.492579 px : 0.794142 py : 0.712636 dz2 : 0.003166 d : 0.040855 dxz : 0.006276 dyz : 0.007820 dx2y2 : 0.014110 dxy : 0.009483 51 C s : 3.463638 s : 3.463638 pz : 0.986069 p : 2.497392 px : 0.911411 py : 0.599912 dz2 : 0.003153 d : 0.040798 dxz : 0.002095 dyz : 0.011995 dx2y2 : 0.011417 dxy : 0.012139 52 C s : 3.462258 s : 3.462258 pz : 0.985696 p : 2.499851 px : 0.983045 py : 0.531109 dz2 : 0.003147 d : 0.040552 dxz : 0.000240 dyz : 0.013741 dx2y2 : 0.009880 dxy : 0.013544 53 C s : 3.461032 s : 3.461032 pz : 0.985907 p : 2.496344 px : 0.940391 py : 0.570045 dz2 : 0.003152 d : 0.040613 dxz : 0.001175 dyz : 0.012824 dx2y2 : 0.010480 dxy : 0.012982 54 C s : 3.462747 s : 3.462747 pz : 0.985678 p : 2.492316 px : 0.839893 py : 0.666744 dz2 : 0.003161 d : 0.040795 dxz : 0.004883 dyz : 0.009191 dx2y2 : 0.013852 dxy : 0.009709 55 C s : 3.464717 s : 3.464717 pz : 0.986315 p : 2.494540 px : 0.694553 py : 0.813672 dz2 : 0.003151 d : 0.040683 dxz : 0.008642 dyz : 0.005394 dx2y2 : 0.013953 dxy : 0.009543 56 C s : 3.466379 s : 3.466379 pz : 0.985995 p : 2.493266 px : 0.581170 py : 0.926100 dz2 : 0.003158 d : 0.040713 dxz : 0.012474 dyz : 0.001569 dx2y2 : 0.010916 dxy : 0.012595 57 C s : 3.469498 s : 3.469498 pz : 0.985781 p : 2.492766 px : 0.522022 py : 0.984962 dz2 : 0.003147 d : 0.040775 dxz : 0.014000 dyz : 0.000093 dx2y2 : 0.009619 dxy : 0.013917 58 C s : 3.462615 s : 3.462615 pz : 0.986023 p : 2.495482 px : 0.550152 py : 0.959307 dz2 : 0.003153 d : 0.040624 dxz : 0.012998 dyz : 0.001005 dx2y2 : 0.010961 dxy : 0.012506 59 C s : 3.465109 s : 3.465109 pz : 0.985597 p : 2.498653 px : 0.663417 py : 0.849640 dz2 : 0.003149 d : 0.040694 dxz : 0.010369 dyz : 0.003681 dx2y2 : 0.012674 dxy : 0.010820 60 C s : 3.462430 s : 3.462430 pz : 0.985988 p : 2.497364 px : 0.985779 py : 0.525598 dz2 : 0.003147 d : 0.040764 dxz : 0.000040 dyz : 0.014043 dx2y2 : 0.009477 dxy : 0.014057 61 C s : 3.463005 s : 3.463005 pz : 0.985982 p : 2.497326 px : 0.985789 py : 0.525556 dz2 : 0.003147 d : 0.040765 dxz : 0.000040 dyz : 0.014044 dx2y2 : 0.009477 dxy : 0.014058 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.000134 1 C : -0.000349 2 C : -0.000423 3 C : -0.000165 4 C : -0.000370 5 C : -0.000367 6 C : -0.000162 7 C : -0.000426 8 C : -0.000338 9 C : 0.000120 10 C : -0.000206 11 C : 0.000439 12 C : 0.000722 13 C : 0.000031 14 C : 0.000440 15 C : 0.000476 16 C : 0.000011 17 C : 0.000508 18 C : 0.000118 19 C : -0.000212 20 C : -0.000010 21 C : 0.000418 22 C : 0.000137 23 C : -0.000545 24 C : -0.000104 25 C : -0.000445 26 C : -0.000002 27 C : 0.000168 28 C : -0.000129 29 C : -0.000425 30 C : -0.000346 31 C : -0.000445 32 C : 0.000134 33 C : 0.000409 34 C : 0.000070 35 C : 0.000384 36 C : 0.000416 37 C : -0.000190 38 C : 0.000319 39 C : -0.000335 40 C : 0.000409 41 C : 0.000135 42 C : -0.000437 43 C : -0.000345 44 C : -0.000016 45 C : 0.000080 46 C : 0.000144 47 C : -0.000029 48 C : -0.000411 49 C : -0.000037 50 C : -0.000670 51 C : 0.000178 52 C : 0.000426 53 C : 0.000002 54 C : -0.000331 55 C : 0.000321 56 C : -0.000189 57 C : 0.000414 58 C : 0.000383 59 C : 0.000074 60 C : 0.000226 61 C : 0.000211 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.868738 s : 2.868738 pz : 0.974153 p : 3.054461 px : 0.980444 py : 1.099864 dz2 : 0.006220 d : 0.076666 dxz : 0.001242 dyz : 0.024588 dx2y2 : 0.020035 dxy : 0.024580 1 C s : 2.867756 s : 2.867756 pz : 0.973962 p : 3.055256 px : 1.002874 py : 1.078420 dz2 : 0.006260 d : 0.077337 dxz : 0.005957 dyz : 0.020126 dx2y2 : 0.023890 dxy : 0.021104 2 C s : 2.868355 s : 2.868355 pz : 0.974018 p : 3.055100 px : 1.048043 py : 1.033039 dz2 : 0.006243 d : 0.076969 dxz : 0.014125 dyz : 0.011817 dx2y2 : 0.026033 dxy : 0.018750 3 C s : 2.868016 s : 2.868016 pz : 0.974124 p : 3.054986 px : 1.079450 py : 1.001413 dz2 : 0.006253 d : 0.077162 dxz : 0.020764 dyz : 0.005253 dx2y2 : 0.023662 dxy : 0.021231 4 C s : 2.867621 s : 2.867621 pz : 0.973987 p : 3.055366 px : 1.105696 py : 0.975684 dz2 : 0.006272 d : 0.077382 dxz : 0.025571 dyz : 0.000521 dx2y2 : 0.019212 dxy : 0.025807 5 C s : 2.867620 s : 2.867620 pz : 0.973990 p : 3.055365 px : 1.105676 py : 0.975699 dz2 : 0.006272 d : 0.077382 dxz : 0.025566 dyz : 0.000525 dx2y2 : 0.019217 dxy : 0.025802 6 C s : 2.868016 s : 2.868016 pz : 0.974121 p : 3.054984 px : 1.079452 py : 1.001410 dz2 : 0.006253 d : 0.077162 dxz : 0.020764 dyz : 0.005252 dx2y2 : 0.023662 dxy : 0.021231 7 C s : 2.868359 s : 2.868359 pz : 0.974019 p : 3.055102 px : 1.048109 py : 1.032973 dz2 : 0.006243 d : 0.076966 dxz : 0.014137 dyz : 0.011804 dx2y2 : 0.026031 dxy : 0.018751 8 C s : 2.867757 s : 2.867757 pz : 0.973954 p : 3.055245 px : 1.002922 py : 1.078369 dz2 : 0.006260 d : 0.077336 dxz : 0.005967 dyz : 0.020116 dx2y2 : 0.023897 dxy : 0.021097 9 C s : 2.868739 s : 2.868739 pz : 0.974162 p : 3.054475 px : 0.980481 py : 1.099832 dz2 : 0.006220 d : 0.076666 dxz : 0.001248 dyz : 0.024582 dx2y2 : 0.020042 dxy : 0.024574 10 C s : 2.868173 s : 2.868173 pz : 0.974134 p : 3.054949 px : 0.977826 py : 1.102989 dz2 : 0.006243 d : 0.077084 dxz : 0.000999 dyz : 0.024994 dx2y2 : 0.019629 dxy : 0.025220 11 C s : 2.869068 s : 2.869068 pz : 0.974111 p : 3.054084 px : 1.008537 py : 1.071436 dz2 : 0.006203 d : 0.076409 dxz : 0.006508 dyz : 0.019235 dx2y2 : 0.024226 dxy : 0.020238 12 C s : 2.869007 s : 2.869007 pz : 0.974230 p : 3.053846 px : 1.040629 py : 1.038987 dz2 : 0.006203 d : 0.076425 dxz : 0.013295 dyz : 0.012448 dx2y2 : 0.025924 dxy : 0.018555 13 C s : 2.868420 s : 2.868420 pz : 0.974046 p : 3.054701 px : 1.084074 py : 0.996581 dz2 : 0.006230 d : 0.076849 dxz : 0.021220 dyz : 0.004691 dx2y2 : 0.022878 dxy : 0.021830 14 C s : 2.868813 s : 2.868813 pz : 0.974161 p : 3.054192 px : 1.102245 py : 0.977786 dz2 : 0.006221 d : 0.076555 dxz : 0.025035 dyz : 0.000744 dx2y2 : 0.019475 dxy : 0.025079 15 C s : 2.868808 s : 2.868808 pz : 0.974188 p : 3.054161 px : 1.102288 py : 0.977685 dz2 : 0.006221 d : 0.076555 dxz : 0.025039 dyz : 0.000738 dx2y2 : 0.019470 dxy : 0.025087 16 C s : 2.868423 s : 2.868423 pz : 0.974034 p : 3.054724 px : 1.084124 py : 0.996566 dz2 : 0.006230 d : 0.076842 dxz : 0.021225 dyz : 0.004682 dx2y2 : 0.022871 dxy : 0.021834 17 C s : 2.868309 s : 2.868309 pz : 0.974094 p : 3.054296 px : 1.041113 py : 1.039090 dz2 : 0.006235 d : 0.076887 dxz : 0.013409 dyz : 0.012502 dx2y2 : 0.026090 dxy : 0.018652 18 C s : 2.869121 s : 2.869121 pz : 0.974185 p : 3.054339 px : 1.008424 py : 1.071730 dz2 : 0.006205 d : 0.076422 dxz : 0.006473 dyz : 0.019272 dx2y2 : 0.024208 dxy : 0.020265 19 C s : 2.868164 s : 2.868164 pz : 0.974120 p : 3.054964 px : 0.977817 py : 1.103027 dz2 : 0.006243 d : 0.077085 dxz : 0.000993 dyz : 0.025000 dx2y2 : 0.019624 dxy : 0.025224 20 C s : 2.868930 s : 2.868930 pz : 0.974191 p : 3.054515 px : 0.984048 py : 1.096277 dz2 : 0.006215 d : 0.076564 dxz : 0.002164 dyz : 0.023624 dx2y2 : 0.020684 dxy : 0.023877 21 C s : 2.869006 s : 2.869006 pz : 0.974098 p : 3.054149 px : 0.976256 py : 1.103794 dz2 : 0.006209 d : 0.076427 dxz : 0.000412 dyz : 0.025323 dx2y2 : 0.019033 dxy : 0.025449 22 C s : 2.868128 s : 2.868128 pz : 0.974097 p : 3.054694 px : 0.992154 py : 1.088442 dz2 : 0.006246 d : 0.077042 dxz : 0.003849 dyz : 0.022115 dx2y2 : 0.022271 dxy : 0.022560 23 C s : 2.867988 s : 2.867988 pz : 0.973970 p : 3.055370 px : 1.034830 py : 1.046571 dz2 : 0.006255 d : 0.077186 dxz : 0.011573 dyz : 0.014454 dx2y2 : 0.026144 dxy : 0.018760 24 C s : 2.867672 s : 2.867672 pz : 0.974012 p : 3.055083 px : 1.067831 py : 1.013240 dz2 : 0.006264 d : 0.077349 dxz : 0.018567 dyz : 0.007517 dx2y2 : 0.025023 dxy : 0.019977 25 C s : 2.868205 s : 2.868205 pz : 0.974067 p : 3.055171 px : 1.100604 py : 0.980500 dz2 : 0.006249 d : 0.077069 dxz : 0.024505 dyz : 0.001477 dx2y2 : 0.020123 dxy : 0.024715 26 C s : 2.868344 s : 2.868344 pz : 0.974128 p : 3.054733 px : 1.106876 py : 0.973728 dz2 : 0.006247 d : 0.076926 dxz : 0.025831 dyz : 0.000082 dx2y2 : 0.018699 dxy : 0.026067 27 C s : 2.868569 s : 2.868569 pz : 0.974166 p : 3.054524 px : 1.088785 py : 0.991573 dz2 : 0.006226 d : 0.076739 dxz : 0.022524 dyz : 0.003336 dx2y2 : 0.022071 dxy : 0.022582 28 C s : 2.867950 s : 2.867950 pz : 0.973944 p : 3.055007 px : 1.061225 py : 1.019838 dz2 : 0.006255 d : 0.077172 dxz : 0.016746 dyz : 0.009275 dx2y2 : 0.025488 dxy : 0.019408 29 C s : 2.868249 s : 2.868249 pz : 0.974169 p : 3.055100 px : 1.014915 py : 1.066016 dz2 : 0.006238 d : 0.077077 dxz : 0.008312 dyz : 0.017684 dx2y2 : 0.025097 dxy : 0.019744 30 C s : 2.867667 s : 2.867667 pz : 0.973833 p : 3.055319 px : 0.987954 py : 1.093533 dz2 : 0.006264 d : 0.077360 dxz : 0.002641 dyz : 0.023457 dx2y2 : 0.021581 dxy : 0.023418 31 C s : 2.867696 s : 2.867696 pz : 0.973912 p : 3.055381 px : 0.974533 py : 1.106937 dz2 : 0.006269 d : 0.077368 dxz : 0.000257 dyz : 0.025831 dx2y2 : 0.018932 dxy : 0.026078 32 C s : 2.868375 s : 2.868375 pz : 0.974054 p : 3.054630 px : 0.997409 py : 1.083167 dz2 : 0.006236 d : 0.076861 dxz : 0.004416 dyz : 0.021479 dx2y2 : 0.022975 dxy : 0.021754 33 C s : 2.868795 s : 2.868795 pz : 0.974241 p : 3.054209 px : 1.027452 py : 1.052517 dz2 : 0.006215 d : 0.076586 dxz : 0.010730 dyz : 0.015068 dx2y2 : 0.025719 dxy : 0.018855 34 C s : 2.868460 s : 2.868460 pz : 0.974027 p : 3.054664 px : 1.073266 py : 1.007371 dz2 : 0.006235 d : 0.076806 dxz : 0.019075 dyz : 0.006806 dx2y2 : 0.024247 dxy : 0.020443 35 C s : 2.868799 s : 2.868799 pz : 0.974142 p : 3.054242 px : 1.096493 py : 0.983606 dz2 : 0.006216 d : 0.076575 dxz : 0.023971 dyz : 0.001825 dx2y2 : 0.020617 dxy : 0.023946 36 C s : 2.867969 s : 2.867969 pz : 0.973934 p : 3.054558 px : 1.106426 py : 0.974198 dz2 : 0.006253 d : 0.077057 dxz : 0.025817 dyz : 0.000150 dx2y2 : 0.018861 dxy : 0.025976 37 C s : 2.868513 s : 2.868513 pz : 0.974164 p : 3.054864 px : 1.093083 py : 0.987617 dz2 : 0.006229 d : 0.076813 dxz : 0.022997 dyz : 0.002899 dx2y2 : 0.021402 dxy : 0.023286 38 C s : 2.868566 s : 2.868566 pz : 0.974215 p : 3.054343 px : 1.054327 py : 1.025801 dz2 : 0.006231 d : 0.076772 dxz : 0.015943 dyz : 0.009918 dx2y2 : 0.025708 dxy : 0.018972 39 C s : 2.868278 s : 2.868278 pz : 0.973964 p : 3.055072 px : 1.021259 py : 1.059850 dz2 : 0.006237 d : 0.076985 dxz : 0.008951 dyz : 0.017009 dx2y2 : 0.025494 dxy : 0.019294 40 C s : 2.868797 s : 2.868797 pz : 0.974242 p : 3.054208 px : 1.027383 py : 1.052584 dz2 : 0.006215 d : 0.076585 dxz : 0.010717 dyz : 0.015080 dx2y2 : 0.025716 dxy : 0.018857 41 C s : 2.868375 s : 2.868375 pz : 0.974052 p : 3.054628 px : 0.997365 py : 1.083212 dz2 : 0.006236 d : 0.076862 dxz : 0.004408 dyz : 0.021488 dx2y2 : 0.022969 dxy : 0.021761 42 C s : 2.867690 s : 2.867690 pz : 0.973916 p : 3.055379 px : 0.974517 py : 1.106946 dz2 : 0.006269 d : 0.077369 dxz : 0.000255 dyz : 0.025833 dx2y2 : 0.018931 dxy : 0.026080 43 C s : 2.867640 s : 2.867640 pz : 0.973855 p : 3.055331 px : 0.987808 py : 1.093668 dz2 : 0.006265 d : 0.077374 dxz : 0.002621 dyz : 0.023482 dx2y2 : 0.021568 dxy : 0.023437 44 C s : 2.868825 s : 2.868825 pz : 0.974254 p : 3.054530 px : 1.014468 py : 1.065808 dz2 : 0.006217 d : 0.076660 dxz : 0.008207 dyz : 0.017623 dx2y2 : 0.024926 dxy : 0.019688 45 C s : 2.867946 s : 2.867946 pz : 0.973889 p : 3.054854 px : 1.061170 py : 1.019796 dz2 : 0.006252 d : 0.077119 dxz : 0.016733 dyz : 0.009269 dx2y2 : 0.025465 dxy : 0.019400 46 C s : 2.868570 s : 2.868570 pz : 0.974190 p : 3.054548 px : 1.088818 py : 0.991540 dz2 : 0.006226 d : 0.076738 dxz : 0.022528 dyz : 0.003329 dx2y2 : 0.022066 dxy : 0.022589 47 C s : 2.868345 s : 2.868345 pz : 0.974071 p : 3.054757 px : 1.106880 py : 0.973806 dz2 : 0.006247 d : 0.076928 dxz : 0.025833 dyz : 0.000082 dx2y2 : 0.018696 dxy : 0.026070 48 C s : 2.868200 s : 2.868200 pz : 0.974099 p : 3.055137 px : 1.100561 py : 0.980477 dz2 : 0.006249 d : 0.077074 dxz : 0.024500 dyz : 0.001485 dx2y2 : 0.020130 dxy : 0.024710 49 C s : 2.867682 s : 2.867682 pz : 0.973979 p : 3.055005 px : 1.067861 py : 1.013165 dz2 : 0.006264 d : 0.077349 dxz : 0.018572 dyz : 0.007514 dx2y2 : 0.025021 dxy : 0.019978 50 C s : 2.868165 s : 2.868165 pz : 0.974030 p : 3.055390 px : 1.034623 py : 1.046737 dz2 : 0.006242 d : 0.077116 dxz : 0.011545 dyz : 0.014474 dx2y2 : 0.026123 dxy : 0.018732 51 C s : 2.868128 s : 2.868128 pz : 0.974119 p : 3.054643 px : 0.992246 py : 1.088279 dz2 : 0.006246 d : 0.077051 dxz : 0.003874 dyz : 0.022096 dx2y2 : 0.022291 dxy : 0.022544 52 C s : 2.869015 s : 2.869015 pz : 0.974078 p : 3.054134 px : 0.976279 py : 1.103778 dz2 : 0.006209 d : 0.076425 dxz : 0.000415 dyz : 0.025319 dx2y2 : 0.019034 dxy : 0.025447 53 C s : 2.868932 s : 2.868932 pz : 0.974181 p : 3.054502 px : 0.984083 py : 1.096238 dz2 : 0.006215 d : 0.076564 dxz : 0.002171 dyz : 0.023617 dx2y2 : 0.020690 dxy : 0.023870 54 C s : 2.868274 s : 2.868274 pz : 0.973961 p : 3.055070 px : 1.021326 py : 1.059783 dz2 : 0.006237 d : 0.076987 dxz : 0.008964 dyz : 0.016996 dx2y2 : 0.025500 dxy : 0.019290 55 C s : 2.868570 s : 2.868570 pz : 0.974216 p : 3.054339 px : 1.054384 py : 1.025739 dz2 : 0.006230 d : 0.076770 dxz : 0.015953 dyz : 0.009907 dx2y2 : 0.025704 dxy : 0.018975 56 C s : 2.868511 s : 2.868511 pz : 0.974167 p : 3.054865 px : 1.093056 py : 0.987642 dz2 : 0.006229 d : 0.076812 dxz : 0.022992 dyz : 0.002904 dx2y2 : 0.021406 dxy : 0.023281 57 C s : 2.867968 s : 2.867968 pz : 0.973930 p : 3.054560 px : 1.106413 py : 0.974217 dz2 : 0.006253 d : 0.077057 dxz : 0.025815 dyz : 0.000152 dx2y2 : 0.018864 dxy : 0.025973 58 C s : 2.868801 s : 2.868801 pz : 0.974146 p : 3.054241 px : 1.096522 py : 0.983573 dz2 : 0.006215 d : 0.076575 dxz : 0.023976 dyz : 0.001820 dx2y2 : 0.020611 dxy : 0.023952 59 C s : 2.868459 s : 2.868459 pz : 0.974023 p : 3.054659 px : 1.073251 py : 1.007386 dz2 : 0.006235 d : 0.076808 dxz : 0.019072 dyz : 0.006810 dx2y2 : 0.024250 dxy : 0.020441 60 C s : 2.868149 s : 2.868149 pz : 0.974058 p : 3.054599 px : 0.973621 py : 1.106920 dz2 : 0.006249 d : 0.077026 dxz : 0.000057 dyz : 0.025890 dx2y2 : 0.018708 dxy : 0.026121 61 C s : 2.868142 s : 2.868142 pz : 0.974057 p : 3.054619 px : 0.973630 py : 1.106932 dz2 : 0.006250 d : 0.077029 dxz : 0.000056 dyz : 0.025893 dx2y2 : 0.018709 dxy : 0.026121 ***************************** * 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 5.9958 6.0000 0.0042 3.3547 3.3547 -0.0000 1 C 5.9964 6.0000 0.0036 3.3464 3.3464 0.0000 2 C 6.0024 6.0000 -0.0024 3.3418 3.3418 0.0000 3 C 5.9997 6.0000 0.0003 3.3530 3.3530 -0.0000 4 C 6.0000 6.0000 -0.0000 3.3474 3.3474 0.0000 5 C 6.0001 6.0000 -0.0001 3.3475 3.3475 -0.0000 6 C 5.9998 6.0000 0.0002 3.3528 3.3528 -0.0000 7 C 6.0022 6.0000 -0.0022 3.3417 3.3417 -0.0000 8 C 5.9964 6.0000 0.0036 3.3465 3.3465 -0.0000 9 C 5.9956 6.0000 0.0044 3.3545 3.3545 -0.0000 10 C 5.9941 6.0000 0.0059 3.3538 3.3538 0.0000 11 C 6.0041 6.0000 -0.0041 3.3593 3.3593 -0.0000 12 C 6.0000 6.0000 -0.0000 3.3681 3.3681 0.0000 13 C 5.9983 6.0000 0.0017 3.3499 3.3499 -0.0000 14 C 6.0024 6.0000 -0.0024 3.3597 3.3597 -0.0000 15 C 6.0012 6.0000 -0.0012 3.3612 3.3612 0.0000 16 C 5.9988 6.0000 0.0012 3.3496 3.3496 -0.0000 17 C 6.0003 6.0000 -0.0003 3.3636 3.3636 -0.0000 18 C 6.0012 6.0000 -0.0012 3.3532 3.3532 0.0000 19 C 5.9948 6.0000 0.0052 3.3529 3.3529 0.0000 20 C 5.9979 6.0000 0.0021 3.3557 3.3557 -0.0000 21 C 6.0025 6.0000 -0.0025 3.3611 3.3611 -0.0000 22 C 6.0018 6.0000 -0.0018 3.3588 3.3588 0.0000 23 C 6.0002 6.0000 -0.0002 3.3417 3.3417 0.0000 24 C 6.0002 6.0000 -0.0002 3.3556 3.3556 -0.0000 25 C 5.9995 6.0000 0.0005 3.3430 3.3430 0.0000 26 C 6.0019 6.0000 -0.0019 3.3523 3.3523 -0.0000 27 C 6.0001 6.0000 -0.0001 3.3575 3.3575 0.0000 28 C 6.0057 6.0000 -0.0057 3.3471 3.3471 0.0000 29 C 5.9946 6.0000 0.0054 3.3525 3.3525 0.0000 30 C 6.0012 6.0000 -0.0012 3.3411 3.3411 0.0000 31 C 6.0020 6.0000 -0.0020 3.3397 3.3397 -0.0000 32 C 6.0023 6.0000 -0.0023 3.3543 3.3543 -0.0000 33 C 5.9980 6.0000 0.0020 3.3636 3.3636 0.0000 34 C 6.0044 6.0000 -0.0044 3.3511 3.3511 -0.0000 35 C 5.9987 6.0000 0.0013 3.3636 3.3636 -0.0000 36 C 6.0031 6.0000 -0.0031 3.3525 3.3525 -0.0000 37 C 6.0003 6.0000 -0.0003 3.3489 3.3489 0.0000 38 C 5.9998 6.0000 0.0002 3.3649 3.3649 -0.0000 39 C 5.9960 6.0000 0.0040 3.3425 3.3425 -0.0000 40 C 5.9979 6.0000 0.0021 3.3635 3.3635 -0.0000 41 C 6.0023 6.0000 -0.0023 3.3544 3.3544 0.0000 42 C 6.0017 6.0000 -0.0017 3.3397 3.3397 -0.0000 43 C 6.0010 6.0000 -0.0010 3.3417 3.3417 -0.0000 44 C 5.9940 6.0000 0.0060 3.3597 3.3597 0.0000 45 C 6.0047 6.0000 -0.0047 3.3485 3.3485 -0.0000 46 C 5.9991 6.0000 0.0009 3.3569 3.3569 0.0000 47 C 6.0024 6.0000 -0.0024 3.3503 3.3503 0.0000 48 C 5.9992 6.0000 0.0008 3.3451 3.3451 -0.0000 49 C 6.0011 6.0000 -0.0011 3.3551 3.3551 0.0000 50 C 5.9964 6.0000 0.0036 3.3388 3.3388 0.0000 51 C 6.0018 6.0000 -0.0018 3.3609 3.3609 -0.0000 52 C 6.0027 6.0000 -0.0027 3.3611 3.3611 0.0000 53 C 5.9980 6.0000 0.0020 3.3556 3.3556 0.0000 54 C 5.9959 6.0000 0.0041 3.3424 3.3424 -0.0000 55 C 5.9999 6.0000 0.0001 3.3649 3.3649 -0.0000 56 C 6.0004 6.0000 -0.0004 3.3487 3.3487 -0.0000 57 C 6.0030 6.0000 -0.0030 3.3523 3.3523 0.0000 58 C 5.9987 6.0000 0.0013 3.3638 3.3638 0.0000 59 C 6.0045 6.0000 -0.0045 3.3514 3.3514 -0.0000 60 C 6.0006 6.0000 -0.0006 3.3614 3.3614 0.0000 61 C 6.0011 6.0000 -0.0011 3.3610 3.3610 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.3413 B( 0-C , 20-C ) : 1.9012 B( 0-C , 41-C ) : -0.5183 B( 0-C , 42-C ) : 2.0832 B( 0-C , 61-C ) : -0.5274 B( 1-C , 20-C ) : -0.5198 B( 1-C , 39-C ) : 2.0748 B( 1-C , 40-C ) : -0.5216 B( 1-C , 41-C ) : 1.8970 B( 2-C , 3-C ) : 0.3439 B( 2-C , 38-C ) : 1.8969 B( 2-C , 39-C ) : -0.5252 B( 2-C , 40-C ) : 2.0785 B( 2-C , 59-C ) : -0.5275 B( 3-C , 37-C ) : 2.0809 B( 3-C , 38-C ) : -0.5196 B( 3-C , 58-C ) : -0.5244 B( 3-C , 59-C ) : 1.8975 B( 4-C , 5-C ) : 0.3538 B( 4-C , 36-C ) : 1.8959 B( 4-C , 37-C ) : -0.5271 B( 4-C , 57-C ) : -0.5387 B( 4-C , 58-C ) : 2.0900 B( 5-C , 35-C ) : 2.0902 B( 5-C , 36-C ) : -0.5387 B( 5-C , 56-C ) : -0.5272 B( 5-C , 57-C ) : 1.8958 B( 6-C , 7-C ) : 0.3442 B( 6-C , 34-C ) : 1.8972 B( 6-C , 35-C ) : -0.5248 B( 6-C , 55-C ) : -0.5199 B( 6-C , 56-C ) : 2.0812 B( 7-C , 33-C ) : 2.0786 B( 7-C , 34-C ) : -0.5278 B( 7-C , 54-C ) : -0.5254 B( 7-C , 55-C ) : 1.8968 B( 8-C , 9-C ) : 0.3413 B( 8-C , 32-C ) : 1.8970 B( 8-C , 33-C ) : -0.5215 B( 8-C , 53-C ) : -0.5198 B( 8-C , 54-C ) : 2.0749 B( 9-C , 31-C ) : 2.0829 B( 9-C , 32-C ) : -0.5184 B( 9-C , 53-C ) : 1.9011 B( 9-C , 60-C ) : -0.5272 B( 10-C , 30-C ) : 2.0788 B( 10-C , 31-C ) : 0.3400 B( 10-C , 51-C ) : -0.5243 B( 10-C , 52-C ) : 1.9024 B( 10-C , 60-C ) : -0.5180 B( 11-C , 12-C ) : 0.3457 B( 11-C , 29-C ) : 1.9010 B( 11-C , 30-C ) : -0.5197 B( 11-C , 50-C ) : -0.5198 B( 11-C , 51-C ) : 2.0749 B( 12-C , 28-C ) : 2.0789 B( 12-C , 29-C ) : -0.5157 B( 12-C , 49-C ) : -0.5179 B( 12-C , 50-C ) : 1.8993 B( 13-C , 14-C ) : 0.3486 B( 13-C , 27-C ) : 1.9002 B( 13-C , 28-C ) : -0.5290 B( 13-C , 48-C ) : -0.5265 B( 13-C , 49-C ) : 2.0830 B( 14-C , 26-C ) : 2.0941 B( 14-C , 27-C ) : -0.5248 B( 14-C , 47-C ) : -0.5298 B( 14-C , 48-C ) : 1.8976 B( 15-C , 16-C ) : 0.3487 B( 15-C , 25-C ) : 1.8975 B( 15-C , 26-C ) : -0.5285 B( 15-C , 46-C ) : -0.5245 B( 15-C , 47-C ) : 2.0941 B( 16-C , 24-C ) : 2.0836 B( 16-C , 25-C ) : -0.5270 B( 16-C , 45-C ) : -0.5290 B( 16-C , 46-C ) : 1.9002 B( 17-C , 18-C ) : 0.3437 B( 17-C , 23-C ) : 1.8981 B( 17-C , 24-C ) : -0.5243 B( 17-C , 44-C ) : -0.5169 B( 17-C , 45-C ) : 2.0868 B( 18-C , 22-C ) : 2.0758 B( 18-C , 23-C ) : -0.5222 B( 18-C , 43-C ) : -0.5207 B( 18-C , 44-C ) : 1.9009 B( 19-C , 21-C ) : 1.9021 B( 19-C , 22-C ) : -0.5252 B( 19-C , 42-C ) : 0.3405 B( 19-C , 43-C ) : 2.0792 B( 19-C , 61-C ) : -0.5184 B( 20-C , 41-C ) : 2.0781 B( 20-C , 42-C ) : -0.5292 B( 20-C , 61-C ) : 0.3490 B( 21-C , 22-C ) : 0.3503 B( 21-C , 42-C ) : -0.5242 B( 21-C , 43-C ) : -0.5298 B( 21-C , 61-C ) : 2.0864 B( 22-C , 43-C ) : 1.8974 B( 22-C , 44-C ) : -0.5166 B( 23-C , 24-C ) : 0.3472 B( 23-C , 44-C ) : 2.0746 B( 23-C , 45-C ) : -0.5312 B( 24-C , 45-C ) : 1.8980 B( 24-C , 46-C ) : -0.5247 B( 25-C , 26-C ) : 0.3470 B( 25-C , 46-C ) : 2.0819 B( 25-C , 47-C ) : -0.5297 B( 26-C , 47-C ) : 1.8949 B( 26-C , 48-C ) : -0.5289 B( 27-C , 28-C ) : 0.3486 B( 27-C , 48-C ) : 2.0821 B( 27-C , 49-C ) : -0.5243 B( 28-C , 49-C ) : 1.8957 B( 28-C , 50-C ) : -0.5234 B( 29-C , 30-C ) : 0.3396 B( 29-C , 50-C ) : 2.0649 B( 29-C , 51-C ) : -0.5138 B( 30-C , 51-C ) : 1.8968 B( 30-C , 52-C ) : -0.5295 B( 31-C , 52-C ) : -0.5239 B( 31-C , 53-C ) : -0.5291 B( 31-C , 60-C ) : 1.8955 B( 32-C , 33-C ) : 0.3480 B( 32-C , 53-C ) : 2.0780 B( 32-C , 54-C ) : -0.5261 B( 33-C , 54-C ) : 1.9003 B( 33-C , 55-C ) : -0.5180 B( 34-C , 35-C ) : 0.3502 B( 34-C , 55-C ) : 2.0860 B( 34-C , 56-C ) : -0.5291 B( 35-C , 56-C ) : 1.9024 B( 35-C , 57-C ) : -0.5287 B( 36-C , 37-C ) : 0.3481 B( 36-C , 57-C ) : 2.1019 B( 36-C , 58-C ) : -0.5284 B( 37-C , 58-C ) : 1.9026 B( 37-C , 59-C ) : -0.5288 B( 38-C , 39-C ) : 0.3441 B( 38-C , 40-C ) : -0.5181 B( 38-C , 59-C ) : 2.0858 B( 39-C , 40-C ) : 1.9003 B( 39-C , 41-C ) : -0.5261 B( 40-C , 41-C ) : 0.3480 B( 42-C , 61-C ) : 1.8953 B( 43-C , 44-C ) : 0.3415 B( 45-C , 46-C ) : 0.3490 B( 47-C , 48-C ) : 0.3473 B( 49-C , 50-C ) : 0.3425 B( 51-C , 52-C ) : 0.3494 B( 52-C , 60-C ) : 2.0861 B( 53-C , 60-C ) : 0.3489 B( 54-C , 55-C ) : 0.3442 B( 56-C , 57-C ) : 0.3483 B( 58-C , 59-C ) : 0.3498 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 47 sec Total time .... 47.349 sec Sum of individual times .... 45.962 sec ( 97.1%) SCF preparation .... 9.155 sec ( 19.3%) Fock matrix formation .... 14.259 sec ( 30.1%) Startup .... 0.826 sec ( 5.8% of F) Split-RI-J .... 4.002 sec ( 28.1% of F) XC integration .... 5.252 sec ( 36.8% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.252 sec ( 4.8% of XC) Density eval. .... 0.459 sec ( 8.7% of XC) XC-Functional eval. .... 0.213 sec ( 4.1% of XC) XC-Potential eval. .... 0.421 sec ( 8.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 2.816 sec ( 5.9%) Total Energy calculation .... 1.422 sec ( 3.0%) Population analysis .... 0.631 sec ( 1.3%) Orbital Transformation .... 1.672 sec ( 3.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 4.559 sec ( 9.6%) SOSCF solution .... 11.447 sec ( 24.2%) Finished LeanSCF after 47.5 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 ... C62a.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, -0.0001, -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 ------------------------------------------------------------------------------- The R2SCAN3C composite method is recognized Using three-body term ABC Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.023692870 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003190105 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.086734474546 ------------------------- -------------------- ************************************************************ * 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 : 0.000019152 0.000003703 0.000000003 2 C : 0.000016950 0.000009679 0.000000003 3 C : 0.000013525 0.000014140 0.000000002 4 C : 0.000008307 0.000017376 -0.000000003 5 C : 0.000003066 0.000019096 -0.000000004 6 C : -0.000003074 0.000019073 -0.000000004 7 C : -0.000008290 0.000017341 -0.000000002 8 C : -0.000013511 0.000014136 -0.000000000 9 C : -0.000016946 0.000009687 0.000000001 10 C : -0.000019164 0.000003717 0.000000003 11 C : -0.000019111 -0.000004210 0.000000004 12 C : -0.000017162 -0.000009495 0.000000005 13 C : -0.000013162 -0.000014175 0.000000000 14 C : -0.000008588 -0.000017291 -0.000000004 15 C : -0.000002678 -0.000019074 -0.000000006 16 C : 0.000002665 -0.000019076 -0.000000003 17 C : 0.000008561 -0.000017324 0.000000000 18 C : 0.000013200 -0.000014206 0.000000000 19 C : 0.000017193 -0.000009421 0.000000002 20 C : 0.000019048 -0.000004203 0.000000002 21 C : 0.000018662 0.000006049 0.000000003 22 C : 0.000019629 -0.000001837 0.000000002 23 C : 0.000017898 -0.000007804 0.000000002 24 C : 0.000014974 -0.000012728 0.000000001 25 C : 0.000010008 -0.000016568 0.000000000 26 C : 0.000004901 -0.000018665 -0.000000002 27 C : -0.000001165 -0.000019250 -0.000000005 28 C : -0.000006429 -0.000018109 -0.000000005 29 C : -0.000011950 -0.000015408 -0.000000001 30 C : -0.000015834 -0.000011383 0.000000003 31 C : -0.000018765 -0.000005753 0.000000005 32 C : -0.000019504 0.000002201 0.000000003 33 C : -0.000018024 0.000007719 0.000000002 34 C : -0.000014541 0.000012803 -0.000000001 35 C : -0.000010356 0.000016435 -0.000000001 36 C : -0.000004660 0.000018758 -0.000000004 37 C : 0.000000775 0.000019209 -0.000000004 38 C : 0.000006851 0.000018060 -0.000000003 39 C : 0.000011624 0.000015496 -0.000000001 40 C : 0.000016102 0.000011064 0.000000003 41 C : 0.000014554 0.000012802 0.000000002 42 C : 0.000018028 0.000007710 0.000000004 43 C : 0.000019471 0.000002192 0.000000003 44 C : 0.000018685 -0.000005751 0.000000002 45 C : 0.000015897 -0.000011411 0.000000001 46 C : 0.000011982 -0.000015380 0.000000001 47 C : 0.000006418 -0.000018127 -0.000000001 48 C : 0.000001157 -0.000019292 -0.000000004 49 C : -0.000004904 -0.000018628 -0.000000005 50 C : -0.000009991 -0.000016563 -0.000000004 51 C : -0.000014870 -0.000012618 0.000000003 52 C : -0.000017897 -0.000007835 0.000000004 53 C : -0.000019699 -0.000001847 0.000000004 54 C : -0.000018660 0.000006058 0.000000002 55 C : -0.000016097 0.000011071 0.000000001 56 C : -0.000011601 0.000015479 -0.000000001 57 C : -0.000006843 0.000018022 -0.000000002 58 C : -0.000000787 0.000019205 -0.000000004 59 C : 0.000004659 0.000018786 -0.000000004 60 C : 0.000010377 0.000016463 -0.000000001 61 C : -0.000019694 -0.000000047 0.000000004 62 C : 0.000019640 -0.000000053 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 ... 0.0001531600 RMS gradient ... 0.0000112302 MAX gradient ... 0.0000196992 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.034360776 0.145762552 -0.000002447 2 C : 0.071151553 -0.136166098 0.000009414 3 C : -0.116110583 0.103885457 -0.000016016 4 C : 0.137536727 -0.071631763 0.000013530 5 C : -0.161664177 0.019731491 -0.000004380 6 C : 0.161655403 0.019824011 -0.000003893 7 C : -0.137539921 -0.071626348 0.000011108 8 C : 0.116141997 0.103825741 -0.000013184 9 C : -0.071221996 -0.136136473 0.000013090 10 C : 0.034444008 0.145738478 -0.000008417 11 C : -0.026379187 0.147512245 0.000001257 12 C : 0.075938590 -0.127612325 -0.000013722 13 C : -0.105573660 0.105136106 0.000019820 14 C : 0.136647246 -0.061812580 -0.000012465 15 C : -0.155103257 0.027833302 0.000003132 16 C : 0.155111660 0.027819769 0.000009620 17 C : -0.136593773 -0.061700464 -0.000012036 18 C : 0.110562923 0.110159721 0.000010468 19 C : -0.075449285 -0.127131376 -0.000008910 20 C : 0.026303123 0.147416425 0.000003989 21 C : 0.041715925 -0.145212214 0.000003531 22 C : -0.019748232 -0.152701934 -0.000003652 23 C : 0.058633181 0.146890223 0.000007413 24 C : -0.104473216 -0.114025836 -0.000010339 25 C : 0.132329615 0.086800342 0.000011914 26 C : -0.150950298 -0.034497109 -0.000011283 27 C : 0.162715866 -0.003927022 0.000004269 28 C : -0.139952018 0.055748779 0.000011367 29 C : 0.129745741 -0.094150995 -0.000020705 30 C : -0.079710151 0.120301979 0.000014027 31 C : 0.051076662 -0.146727736 -0.000007185 32 C : -0.012150948 -0.160466616 0.000005067 33 C : 0.066388497 0.142133854 -0.000012220 34 C : -0.095420879 -0.116611560 0.000013130 35 C : 0.136187950 0.079231400 -0.000011436 36 C : -0.144676515 -0.041346748 0.000008283 37 C : 0.163823655 -0.012619168 0.000002884 38 C : -0.141434129 0.047797494 -0.000009774 39 C : 0.121801606 -0.098857647 0.000016187 40 C : -0.088304401 0.118684053 -0.000012487 41 C : 0.095330333 -0.116615078 0.000012948 42 C : -0.066320418 0.142156658 -0.000008264 43 C : 0.012082429 -0.160491782 -0.000000962 44 C : -0.050932335 -0.146741573 -0.000006663 45 C : 0.080593777 0.121977366 0.000008940 46 C : -0.129357549 -0.093748081 -0.000011402 47 C : 0.139954031 0.055723108 0.000012811 48 C : -0.162695040 -0.003851172 -0.000005368 49 C : 0.150921470 -0.034549103 -0.000004992 50 C : -0.132520769 0.086975579 0.000018579 51 C : 0.097904257 -0.106709302 -0.000017438 52 C : -0.058797436 0.146953641 0.000008872 53 C : 0.019792916 -0.152744181 -0.000000476 54 C : -0.041786466 -0.145183402 0.000008897 55 C : 0.088396423 0.118674993 -0.000013447 56 C : -0.121833151 -0.098796121 0.000012902 57 C : 0.141435580 0.047844925 -0.000008933 58 C : -0.163818565 -0.012716346 0.000002958 59 C : 0.144679167 -0.041289529 0.000009136 60 C : -0.136168458 0.079246823 -0.000014380 61 C : 0.004830214 0.163305761 -0.000004057 62 C : -0.004784935 0.163305406 0.000001392 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000008323 -0.0000000994 0.0000263081 Norm of the Cartesian gradient ... 1.2182814497 RMS gradient ... 0.0893287299 MAX gradient ... 0.1638236553 ------- TIMINGS ------- Total SCF gradient time .... 1.777 sec Densities .... 0.042 sec ( 2.3%) One electron gradient .... 0.089 sec ( 5.0%) RI-J Coulomb gradient .... 0.854 sec ( 48.0%) XC gradient .... 0.674 sec ( 37.9%) 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 .... 201 Current Energy .... -2360.086734475 Eh Current gradient norm .... 1.218281450 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 .... 0.911339246 Lowest eigenvalues of augmented Hessian: -0.292868813 0.010203233 0.010237990 0.011098863 0.013146092 Length of the computed step .... 0.451704613 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.009203 iter: 5 x= -0.798995 g= 0.214649 f(x)= 0.076985 iter: 10 x= -1.010107 g= 0.083409 f(x)= 0.000000 The output lambda is .... -1.010107 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0211603685 Transforming coordinates: Iter 0: RMS(Cart)= 0.0582647408 RMS(Int)= 0.0211692973 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0462031104 0.0001000000 NO MAX gradient 0.1183716837 0.0003000000 NO RMS step 0.0211603685 0.0020000000 NO MAX step 0.0500748682 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0265 Max(Angles) 1.05 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 8,C 0) 23.6741 -0.004085 0.0011 23.6752 2. B(C 11,C 0) 24.9480 -0.007523 0.0023 24.9502 3. B(C 11,C 8) 12.2112 -0.002643 0.0008 12.2120 4. B(C 14,C 8) 20.5764 -0.007743 0.0024 20.5789 5. B(C 14,C 0) 20.7231 -0.006335 0.0017 20.7248 6. B(C 14,C 11) 10.9947 -0.007221 0.0024 10.9971 7. B(C 17,C 11) 19.9549 -0.008056 0.0024 19.9573 8. B(C 17,C 8) 24.9126 -0.007105 0.0020 24.9147 9. B(C 17,C 14) 11.1943 -0.002678 0.0006 11.1949 10. B(C 17,C 0) 12.2107 -0.004927 0.0014 12.2121 11. B(C 20,C 0) 1.1687 -0.106379 0.0241 1.1928 12. B(C 21,C 19) 1.1680 -0.096170 0.0230 1.1911 13. B(C 22,C 18) 1.3844 0.056516 -0.0152 1.3691 14. B(C 23,C 17) 1.1667 -0.101856 0.0240 1.1906 15. B(C 24,C 16) 1.3825 0.057347 -0.0151 1.3674 16. B(C 25,C 15) 1.1666 -0.096590 0.0233 1.1899 17. B(C 26,C 14) 1.3872 0.059365 -0.0160 1.3712 18. B(C 27,C 13) 1.1684 -0.086772 0.0215 1.1900 19. B(C 28,C 12) 1.3844 0.065535 -0.0172 1.3671 20. B(C 29,C 11) 1.1700 -0.085346 0.0211 1.1911 21. B(C 30,C 10) 1.3811 0.055340 -0.0147 1.3664 22. B(C 31,C 9) 1.3836 0.057589 -0.0154 1.3682 23. B(C 32,C 8) 1.1666 -0.100153 0.0237 1.1903 24. B(C 33,C 7) 1.3843 0.057004 -0.0153 1.3689 25. B(C 34,C 6) 1.1664 -0.099005 0.0236 1.1901 26. B(C 35,C 5) 1.3843 0.056070 -0.0151 1.3692 27. B(C 36,C 4) 1.1637 -0.118372 0.0265 1.1902 28. B(C 37,C 3) 1.3826 0.044702 -0.0128 1.3697 29. B(C 38,C 2) 1.1667 -0.109476 0.0249 1.1916 30. B(C 39,C 1) 1.3809 0.043179 -0.0124 1.3685 31. B(C 40,C 39) 1.1688 -0.104566 0.0239 1.1927 32. B(C 40,C 2) 1.3842 0.046379 -0.0134 1.3709 33. B(C 41,C 20) 1.3849 0.045487 -0.0133 1.3716 34. B(C 41,C 1) 1.1666 -0.110999 0.0251 1.1917 35. B(C 42,C 0) 1.3836 0.053645 -0.0145 1.3690 36. B(C 43,C 22) 1.1660 -0.101577 0.0241 1.1901 37. B(C 43,C 19) 1.3811 0.053896 -0.0143 1.3668 38. B(C 44,C 23) 1.3823 0.053813 -0.0144 1.3679 39. B(C 44,C 18) 1.1700 -0.091892 0.0221 1.1921 40. B(C 45,C 24) 1.1652 -0.101612 0.0243 1.1894 41. B(C 45,C 17) 1.3844 0.057484 -0.0153 1.3690 42. B(C 46,C 25) 1.3833 0.058534 -0.0154 1.3680 43. B(C 46,C 16) 1.1684 -0.092330 0.0225 1.1909 44. B(C 47,C 26) 1.1645 -0.102729 0.0245 1.1889 45. B(C 47,C 15) 1.3872 0.060773 -0.0163 1.3709 46. B(C 48,C 27) 1.3833 0.063302 -0.0166 1.3666 47. B(C 48,C 14) 1.1666 -0.092665 0.0226 1.1892 48. B(C 49,C 28) 1.1652 -0.094761 0.0232 1.1884 49. B(C 49,C 13) 1.3825 0.063763 -0.0166 1.3658 50. B(C 50,C 29) 1.3789 0.060135 -0.0155 1.3634 51. B(C 50,C 12) 1.1698 -0.084034 0.0210 1.1907 52. B(C 51,C 30) 1.1661 -0.100878 0.0239 1.1900 53. B(C 51,C 11) 1.3843 0.056637 -0.0154 1.3689 54. B(C 52,C 10) 1.1680 -0.094177 0.0227 1.1907 55. B(C 53,C 32) 1.3849 0.057784 -0.0157 1.3693 56. B(C 53,C 9) 1.1687 -0.092739 0.0223 1.1911 57. B(C 54,C 33) 1.1688 -0.094420 0.0226 1.1915 58. B(C 54,C 8) 1.3809 0.052811 -0.0141 1.3668 59. B(C 55,C 34) 1.3856 0.058713 -0.0158 1.3698 60. B(C 55,C 7) 1.1667 -0.098485 0.0235 1.1902 61. B(C 56,C 35) 1.1686 -0.093889 0.0226 1.1912 62. B(C 56,C 6) 1.3826 0.055985 -0.0149 1.3677 63. B(C 57,C 0) 16.4073 0.003094 -0.0010 16.4063 64. B(C 57,C 36) 1.3866 0.045496 -0.0134 1.3731 65. B(C 57,C 5) 1.1637 -0.107796 0.0252 1.1889 66. B(C 57,C 17) 23.5697 -0.003348 0.0009 23.5706 67. B(C 57,C 14) 24.9592 -0.007078 0.0021 24.9613 68. B(C 57,C 11) 21.3432 -0.006984 0.0021 21.3452 69. B(C 57,C 8) 12.2227 -0.006214 0.0018 12.2244 70. B(C 58,C 37) 1.1686 -0.105038 0.0240 1.1926 71. B(C 58,C 4) 1.3843 0.045145 -0.0131 1.3712 72. B(C 59,C 38) 1.3856 0.047525 -0.0138 1.3718 73. B(C 59,C 3) 1.1664 -0.110296 0.0250 1.1915 74. B(C 60,C 52) 1.3866 0.060265 -0.0163 1.3703 75. B(C 60,C 31) 1.1644 -0.103255 0.0245 1.1888 76. B(C 61,C 42) 1.1644 -0.106622 0.0250 1.1894 77. B(C 61,C 21) 1.3866 0.057528 -0.0156 1.3710 78. A(C 20,C 0,C 42) 174.34 -0.039936 0.82 175.16 79. A(C 39,C 1,C 41) 174.26 -0.001048 0.02 174.28 80. A(C 38,C 2,C 40) 173.91 0.018194 -0.36 173.55 81. A(C 37,C 3,C 59) 174.44 0.015183 -0.31 174.13 82. A(C 36,C 4,C 58) 174.17 -0.011508 0.24 174.41 83. A(C 35,C 5,C 57) 174.18 -0.019360 0.39 174.57 84. A(C 34,C 6,C 56) 174.45 0.020379 -0.44 174.02 85. A(C 33,C 7,C 55) 173.91 0.012060 -0.25 173.67 86. A(C 32,C 8,C 54) 174.25 -0.043483 0.92 175.17 87. A(C 31,C 9,C 53) 174.34 0.011664 -0.26 174.08 88. A(C 30,C 10,C 52) 174.38 0.012126 -0.25 174.14 89. A(C 29,C 11,C 51) 174.01 -0.046864 1.05 175.06 90. A(C 28,C 12,C 50) 174.41 0.016638 -0.39 174.02 91. A(C 27,C 13,C 49) 174.20 0.018249 -0.43 173.77 92. A(C 26,C 14,C 48) 174.25 -0.041215 0.90 175.15 93. A(C 25,C 15,C 47) 174.31 0.011190 -0.21 174.10 94. A(C 24,C 16,C 46) 174.20 0.012235 -0.25 173.95 95. A(C 23,C 17,C 45) 174.47 -0.037840 0.76 175.24 96. A(C 22,C 18,C 44) 174.08 0.011927 -0.25 173.83 97. A(C 21,C 19,C 43) 174.39 0.019841 -0.42 173.97 98. A(C 0,C 20,C 41) 174.00 -0.026028 0.54 174.54 99. A(C 19,C 21,C 61) 173.87 0.012692 -0.26 173.61 100. A(C 18,C 22,C 43) 174.19 0.020094 -0.42 173.77 101. A(C 17,C 23,C 44) 173.91 -0.018322 0.37 174.28 102. A(C 16,C 24,C 45) 174.28 0.000397 -0.01 174.27 103. A(C 15,C 25,C 46) 174.17 0.016523 -0.32 173.85 104. A(C 14,C 26,C 47) 174.26 -0.017029 0.39 174.65 105. A(C 13,C 27,C 48) 174.33 0.005886 -0.16 174.17 106. A(C 12,C 28,C 49) 173.96 0.024579 -0.56 173.40 107. A(C 11,C 29,C 50) 174.26 -0.020690 0.45 174.72 108. A(C 10,C 30,C 51) 174.09 -0.003114 0.09 174.18 109. A(C 9,C 31,C 60) 174.15 0.020381 -0.44 173.71 110. A(C 8,C 32,C 53) 174.11 -0.021561 0.45 174.56 111. A(C 7,C 33,C 54) 174.43 -0.001717 0.04 174.47 112. A(C 6,C 34,C 55) 173.98 0.022324 -0.47 173.51 113. A(C 5,C 35,C 56) 174.15 0.000053 -0.01 174.14 114. A(C 4,C 36,C 57) 174.34 -0.023309 0.48 174.82 115. A(C 3,C 37,C 58) 174.25 0.008320 -0.16 174.08 116. A(C 2,C 38,C 59) 174.42 0.019804 -0.40 174.02 117. A(C 1,C 39,C 40) 174.04 0.008332 -0.16 173.88 118. A(C 2,C 40,C 39) 174.43 0.014521 -0.30 174.13 119. A(C 1,C 41,C 20) 174.11 -0.011360 0.24 174.34 120. A(C 0,C 42,C 61) 174.16 -0.016407 0.33 174.49 121. A(C 19,C 43,C 22) 174.14 0.022331 -0.47 173.68 122. A(C 18,C 44,C 23) 174.25 0.000630 -0.02 174.23 123. A(C 17,C 45,C 24) 174.02 -0.014675 0.30 174.32 124. A(C 16,C 46,C 25) 174.35 0.017155 -0.34 174.00 125. A(C 15,C 47,C 26) 174.16 -0.001567 0.07 174.23 126. A(C 14,C 48,C 27) 174.21 -0.016482 0.34 174.56 127. A(C 13,C 49,C 28) 174.33 0.025318 -0.59 173.74 128. A(C 12,C 50,C 29) 174.11 0.002785 -0.08 174.03 129. A(C 11,C 51,C 30) 174.24 -0.020462 0.47 174.71 130. A(C 10,C 52,C 60) 173.84 0.019551 -0.41 173.44 131. A(C 9,C 53,C 32) 174.01 -0.001084 0.02 174.02 132. A(C 8,C 54,C 33) 174.04 -0.018681 0.40 174.44 133. A(C 7,C 55,C 34) 174.43 0.019675 -0.42 174.01 134. A(C 6,C 56,C 35) 174.26 0.011872 -0.26 174.01 135. A(C 5,C 57,C 36) 174.34 -0.039909 0.82 175.16 136. A(C 4,C 58,C 37) 174.15 0.000379 -0.00 174.14 137. A(C 3,C 59,C 38) 173.97 0.018148 -0.36 173.61 138. A(C 31,C 60,C 52) 174.13 0.022859 -0.49 173.65 139. A(C 21,C 61,C 42) 174.15 -0.000646 0.01 174.16 140. D(C 41,C 20,C 0,C 42) 0.00 -0.000005 0.00 0.00 141. D(C 61,C 21,C 19,C 43) -0.00 0.000003 -0.00 -0.00 142. D(C 43,C 22,C 18,C 44) 0.01 0.000007 -0.00 0.01 143. D(C 44,C 23,C 17,C 45) -0.01 0.000010 -0.00 -0.01 144. D(C 45,C 24,C 16,C 46) 0.01 0.000010 -0.00 0.01 145. D(C 46,C 25,C 15,C 47) -0.01 0.000006 -0.00 -0.01 146. D(C 47,C 26,C 14,C 48) -0.00 -0.000001 0.00 -0.00 147. D(C 48,C 27,C 13,C 49) 0.02 -0.000010 0.00 0.02 148. D(C 49,C 28,C 12,C 50) -0.01 -0.000013 0.00 -0.01 149. D(C 50,C 29,C 11,C 51) 0.03 -0.000012 0.00 0.03 150. D(C 51,C 30,C 10,C 52) -0.01 -0.000003 0.00 -0.01 151. D(C 60,C 31,C 9,C 53) 0.01 0.000005 -0.00 0.01 152. D(C 53,C 32,C 8,C 54) -0.02 0.000010 -0.00 -0.02 153. D(C 54,C 33,C 7,C 55) 0.02 0.000011 -0.00 0.02 154. D(C 55,C 34,C 6,C 56) -0.01 0.000009 -0.00 -0.01 155. D(C 56,C 35,C 5,C 57) 0.01 0.000004 -0.00 0.01 156. D(C 57,C 36,C 4,C 58) 0.01 -0.000003 0.00 0.01 157. D(C 58,C 37,C 3,C 59) -0.02 -0.000008 0.00 -0.02 158. D(C 59,C 38,C 2,C 40) 0.04 -0.000009 0.00 0.04 159. D(C 40,C 39,C 1,C 41) -0.01 -0.000009 0.00 -0.01 160. D(C 2,C 40,C 39,C 1) 0.01 -0.000009 0.00 0.01 161. D(C 39,C 40,C 2,C 38) -0.02 -0.000010 0.00 -0.02 162. D(C 1,C 41,C 20,C 0) -0.01 -0.000007 0.00 -0.01 163. D(C 20,C 41,C 1,C 39) 0.01 -0.000008 0.00 0.01 164. D(C 61,C 42,C 0,C 20) -0.00 -0.000003 0.00 -0.00 165. D(C 19,C 43,C 22,C 18) -0.01 0.000006 -0.00 -0.01 166. D(C 22,C 43,C 19,C 21) 0.01 0.000005 -0.00 0.01 167. D(C 18,C 44,C 23,C 17) 0.01 0.000009 -0.00 0.01 168. D(C 23,C 44,C 18,C 22) -0.02 0.000008 -0.00 -0.02 169. D(C 17,C 45,C 24,C 16) -0.01 0.000010 -0.00 -0.01 170. D(C 24,C 45,C 17,C 23) 0.02 0.000010 -0.00 0.02 171. D(C 16,C 46,C 25,C 15) 0.00 0.000008 -0.00 0.00 172. D(C 25,C 46,C 16,C 24) -0.01 0.000009 -0.00 -0.01 173. D(C 15,C 47,C 26,C 14) -0.01 0.000002 -0.00 -0.01 174. D(C 26,C 47,C 15,C 25) 0.01 0.000004 -0.00 0.01 175. D(C 14,C 48,C 27,C 13) -0.01 -0.000008 0.00 -0.01 176. D(C 27,C 48,C 14,C 26) 0.01 -0.000005 0.00 0.01 177. D(C 13,C 49,C 28,C 12) 0.02 -0.000012 0.00 0.03 178. D(C 28,C 49,C 13,C 27) -0.02 -0.000012 0.00 -0.02 179. D(C 12,C 50,C 29,C 11) -0.02 -0.000013 0.00 -0.02 180. D(C 29,C 50,C 12,C 28) 0.02 -0.000013 0.00 0.02 181. D(C 11,C 51,C 30,C 10) 0.01 -0.000006 0.00 0.01 182. D(C 30,C 51,C 11,C 29) -0.02 -0.000008 0.00 -0.02 183. D(C 60,C 52,C 10,C 30) -0.00 -0.000001 0.00 -0.00 184. D(C 9,C 53,C 32,C 8) 0.02 0.000009 -0.00 0.01 185. D(C 32,C 53,C 9,C 31) -0.01 0.000007 -0.00 -0.01 186. D(C 8,C 54,C 33,C 7) -0.02 0.000011 -0.00 -0.02 187. D(C 33,C 54,C 8,C 32) 0.01 0.000011 -0.00 0.01 188. D(C 7,C 55,C 34,C 6) 0.02 0.000010 -0.00 0.02 189. D(C 34,C 55,C 7,C 33) -0.02 0.000010 -0.00 -0.02 190. D(C 6,C 56,C 35,C 5) -0.02 0.000006 -0.00 -0.02 191. D(C 35,C 56,C 6,C 34) 0.02 0.000008 -0.00 0.02 192. D(C 5,C 57,C 36,C 4) -0.00 -0.000001 0.00 -0.00 193. D(C 36,C 57,C 5,C 35) -0.00 0.000002 -0.00 -0.00 194. D(C 4,C 58,C 37,C 3) 0.02 -0.000007 0.00 0.02 195. D(C 37,C 58,C 4,C 36) -0.01 -0.000005 0.00 -0.01 196. D(C 3,C 59,C 38,C 2) -0.02 -0.000009 0.00 -0.02 197. D(C 38,C 59,C 3,C 37) 0.02 -0.000009 0.00 0.02 198. D(C 31,C 60,C 52,C 10) 0.00 0.000001 -0.00 0.00 199. D(C 52,C 60,C 31,C 9) -0.01 0.000003 -0.00 -0.01 200. D(C 21,C 61,C 42,C 0) -0.00 -0.000001 0.00 -0.00 201. D(C 42,C 61,C 21,C 19) 0.00 0.000001 -0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.170 %) Internal coordinates : 0.000 s ( 0.371 %) B/P matrices and projection : 0.007 s (38.286 %) Hessian update/contruction : 0.002 s (10.050 %) Making the step : 0.007 s (38.414 %) Converting the step to Cartesian: 0.001 s ( 3.008 %) Storing new data : 0.000 s ( 0.242 %) Checking convergence : 0.000 s ( 0.484 %) Final printing : 0.002 s ( 8.902 %) Total time : 0.019 s Time for energy+gradient : 115.085 s Time for complete geometry iter : 127.216 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.358564 2.572980 0.000603 C 11.089826 6.096560 0.000416 C 8.724032 9.218700 0.000023 C 5.635309 11.329534 -0.000433 C 1.874309 12.431626 -0.000705 C -1.868778 12.417652 -0.000706 C -5.620959 11.305316 -0.000457 C -8.690320 9.175056 -0.000086 C -11.058672 6.058286 0.000332 C -12.412417 2.572964 0.000661 C -12.430168 -2.505601 0.000761 C -11.015778 -6.153645 0.000496 C -8.761792 -9.130560 -0.000009 C -5.550446 -11.351328 -0.000540 C -1.967165 -12.403386 -0.000769 C 1.951014 -12.433426 -0.000661 C 5.519764 -11.329655 -0.000324 C 8.724949 -9.085954 0.000030 C 11.067729 -6.172178 0.000351 C 12.445403 -2.513069 0.000562 C 12.064379 3.728986 0.000567 C 12.617673 -1.334484 0.000599 C 11.686867 -4.950965 0.000439 C 9.560087 -8.237255 0.000140 C 6.712561 -10.660925 -0.000200 C 3.118796 -12.204677 -0.000567 C -0.603287 -12.545208 -0.000769 C -4.447575 -11.798399 -0.000655 C -7.732123 -10.030044 -0.000210 C -10.391126 -7.167923 0.000344 C -12.063924 -3.822082 0.000708 C -12.638413 1.223543 0.000729 C -11.596108 4.996139 0.000459 C -9.619917 8.170086 0.000052 C -6.667446 10.738532 -0.000345 C -3.214641 12.165581 -0.000649 C 0.688414 12.532569 -0.000736 C 4.367339 11.847705 -0.000546 C 7.817321 9.991879 -0.000148 C 10.382547 7.268164 0.000301 C 9.660768 8.217765 0.000170 C 11.601040 5.020002 0.000504 C 12.582752 1.222379 0.000620 C 12.106790 -3.837315 0.000510 C 10.417560 -7.171464 0.000246 C 7.686863 -9.978566 -0.000084 C 4.425377 -11.799390 -0.000445 C 0.585640 -12.557375 -0.000726 C -3.135390 -12.180626 -0.000731 C -6.753207 -10.703962 -0.000392 C -9.572180 -8.258022 0.000178 C -11.630235 -4.930299 0.000620 C -12.630475 -1.331810 0.000779 C -12.095679 3.721202 0.000568 C -10.340939 7.221487 0.000191 C -7.790648 9.954381 -0.000223 C -4.356988 11.827870 -0.000557 C -0.684723 12.524895 -0.000734 C 3.222766 12.182700 -0.000642 C 6.686437 10.768477 -0.000296 C -12.705201 0.036525 0.000769 C 12.663843 0.035748 0.000617 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.354300 4.862227 0.001140 1 C 6.0000 0 12.011 20.956734 11.520829 0.000787 2 C 6.0000 0 12.011 16.486031 17.420819 0.000043 3 C 6.0000 0 12.011 10.649190 21.409716 -0.000818 4 C 6.0000 0 12.011 3.541930 23.492369 -0.001333 5 C 6.0000 0 12.011 -3.531479 23.465962 -0.001335 6 C 6.0000 0 12.011 -10.622073 21.363951 -0.000864 7 C 6.0000 0 12.011 -16.422325 17.338343 -0.000162 8 C 6.0000 0 12.011 -20.897862 11.448502 0.000628 9 C 6.0000 0 12.011 -23.456069 4.862197 0.001248 10 C 6.0000 0 12.011 -23.489613 -4.734899 0.001438 11 C 6.0000 0 12.011 -20.816804 -11.628704 0.000937 12 C 6.0000 0 12.011 -16.557388 -17.254259 -0.000017 13 C 6.0000 0 12.011 -10.488823 -21.450901 -0.001021 14 C 6.0000 0 12.011 -3.717403 -23.439004 -0.001453 15 C 6.0000 0 12.011 3.686882 -23.495769 -0.001249 16 C 6.0000 0 12.011 10.430843 -21.409945 -0.000613 17 C 6.0000 0 12.011 16.487764 -17.169965 0.000056 18 C 6.0000 0 12.011 20.914976 -11.663726 0.000663 19 C 6.0000 0 12.011 23.518403 -4.749011 0.001063 20 C 6.0000 0 12.011 22.798372 7.046763 0.001072 21 C 6.0000 0 12.011 23.843947 -2.521809 0.001131 22 C 6.0000 0 12.011 22.084979 -9.355968 0.000830 23 C 6.0000 0 12.011 18.065946 -15.566157 0.000264 24 C 6.0000 0 12.011 12.684902 -20.146228 -0.000378 25 C 6.0000 0 12.011 5.893671 -23.063497 -0.001072 26 C 6.0000 0 12.011 -1.140048 -23.707008 -0.001452 27 C 6.0000 0 12.011 -8.404699 -22.295743 -0.001238 28 C 6.0000 0 12.011 -14.611595 -18.954036 -0.000397 29 C 6.0000 0 12.011 -19.636382 -13.545411 0.000650 30 C 6.0000 0 12.011 -22.797512 -7.222688 0.001338 31 C 6.0000 0 12.011 -23.883139 2.312161 0.001378 32 C 6.0000 0 12.011 -21.913468 9.441335 0.000867 33 C 6.0000 0 12.011 -18.179008 15.439225 0.000099 34 C 6.0000 0 12.011 -12.599647 20.292885 -0.000652 35 C 6.0000 0 12.011 -6.074790 22.989617 -0.001227 36 C 6.0000 0 12.011 1.300914 23.683122 -0.001391 37 C 6.0000 0 12.011 8.253074 22.388918 -0.001032 38 C 6.0000 0 12.011 14.772595 18.881915 -0.000279 39 C 6.0000 0 12.011 19.620171 13.734839 0.000568 40 C 6.0000 0 12.011 18.256205 15.529326 0.000321 41 C 6.0000 0 12.011 21.922789 9.486429 0.000952 42 C 6.0000 0 12.011 23.777955 2.309961 0.001172 43 C 6.0000 0 12.011 22.878517 -7.251475 0.000964 44 C 6.0000 0 12.011 19.686336 -13.552103 0.000465 45 C 6.0000 0 12.011 14.526067 -18.856756 -0.000159 46 C 6.0000 0 12.011 8.362750 -22.297615 -0.000842 47 C 6.0000 0 12.011 1.106698 -23.729999 -0.001372 48 C 6.0000 0 12.011 -5.925029 -23.018047 -0.001382 49 C 6.0000 0 12.011 -12.761713 -20.227557 -0.000741 50 C 6.0000 0 12.011 -18.088799 -15.605399 0.000337 51 C 6.0000 0 12.011 -21.977959 -9.316915 0.001171 52 C 6.0000 0 12.011 -23.868138 -2.516757 0.001472 53 C 6.0000 0 12.011 -22.857520 7.032052 0.001074 54 C 6.0000 0 12.011 -19.541542 13.646633 0.000362 55 C 6.0000 0 12.011 -14.722191 18.811055 -0.000422 56 C 6.0000 0 12.011 -8.233514 22.351435 -0.001052 57 C 6.0000 0 12.011 -1.293938 23.668622 -0.001387 58 C 6.0000 0 12.011 6.090145 23.021966 -0.001214 59 C 6.0000 0 12.011 12.635534 20.349472 -0.000559 60 C 6.0000 0 12.011 -24.009350 0.069022 0.001453 61 C 6.0000 0 12.011 23.931195 0.067553 0.001166 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.745038848635 0.00000000 0.00000000 C 2 1 0 3.917236255144 162.64950937 0.00000000 C 3 2 1 3.741100045006 161.50164978 0.00000000 C 4 3 2 3.919149020189 161.98354894 0.00000000 C 5 4 3 3.743113036090 163.45384845 0.00000000 C 6 5 4 3.913585664393 163.70140524 0.00000000 C 7 6 5 3.736172312958 161.75028492 0.00000000 C 8 7 6 3.914504845120 161.99246249 0.00000000 C 9 8 7 3.738997051645 163.99656260 0.00000000 C 10 9 8 5.078595479082 158.97343763 0.00000000 C 11 10 9 3.912636825015 158.60784510 0.00000000 C 12 11 10 3.733962498733 164.06053261 0.00000000 C 13 12 11 3.904426961642 161.79668970 0.00000000 C 14 13 12 3.734532284667 161.69702137 0.00000000 C 15 14 13 3.918294022118 164.07690488 0.00000000 C 16 15 14 3.735544089042 162.37455106 0.00000000 C 17 16 15 3.912467744908 162.19332027 0.00000000 C 18 17 16 3.738810996246 163.79339362 0.00000000 C 19 18 17 3.909867941014 161.83109818 0.00000000 C 1 2 3 1.192852305783 5.52468872 180.00143772 C 20 19 18 1.191108276299 167.68425997 0.00000000 C 19 18 17 1.369194499211 168.08388053 0.00000000 C 18 17 16 1.190690964522 169.53144903 0.00000000 C 17 16 15 1.367466379935 167.90942981 0.00000000 C 16 15 14 1.189975777610 168.47782006 0.00000000 C 15 14 13 1.371231673534 169.57418009 0.00000000 C 14 13 12 1.190040899173 167.40085116 0.00000000 C 13 12 11 1.367219108187 168.27070526 0.00000000 C 12 11 10 1.191196605135 169.56467641 0.00000000 C 11 10 9 1.366476207116 164.25322511 0.00000000 C 10 9 8 1.368214412440 168.28060802 0.00000000 C 9 8 7 1.190375045917 169.60868884 0.00000000 C 8 7 6 1.368983505907 167.53101658 0.00000000 C 7 6 5 1.190117301875 168.07224013 0.00000000 C 6 5 4 1.369264542085 169.60566830 0.00000000 C 5 4 3 1.190183220367 168.53298626 0.00000000 C 4 3 2 1.369762512728 167.87926360 0.00000000 C 3 2 1 1.191608522506 167.60814127 0.00000000 C 2 1 21 1.368538740719 168.68372144 180.00123999 C 40 2 21 1.192773748092 173.88075092 0.00000000 C 2 1 21 1.191770799010 5.59871894 0.00000000 C 1 2 3 1.369081192770 169.62223330 0.00000000 C 23 19 24 1.190189554697 173.77546925 0.00000000 C 19 18 17 1.192179376320 5.75114931 180.00305861 C 25 17 26 1.189486924002 174.27105271 0.00000000 C 17 16 15 1.190938301295 6.04385856 179.99554467 C 27 15 28 1.188989126321 174.64975916 0.00000000 C 15 14 13 1.189273910539 5.56660626 180.00304139 C 29 13 30 1.188462207403 173.40548686 0.00000000 C 13 12 11 1.190820059612 5.75365232 179.99992664 C 31 11 10 1.190055121474 174.17416073 0.00000000 C 11 10 9 1.190758962916 9.88447715 179.99956250 C 10 9 8 1.191122897708 5.80543630 179.99914591 C 34 8 35 1.191516654613 174.46933472 0.00000000 C 8 7 6 1.190275991251 6.13798336 180.00340944 C 36 6 37 1.191220494584 174.13900774 0.00000000 C 6 5 4 1.188902388173 4.96139719 180.00182459 C 38 4 39 1.192589199176 174.08576448 0.00000000 C 4 3 2 1.191492568709 6.25688849 180.00603776 C 32 10 54 1.188895383500 173.71295938 0.00000000 C 43 1 21 1.189398397929 174.48467979 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.077097784815 0.00000000 0.00000000 C 2 1 0 7.402503724090 162.64950937 0.00000000 C 3 2 1 7.069654524661 161.50164978 0.00000000 C 4 3 2 7.406118326182 161.98354894 0.00000000 C 5 4 3 7.073458526521 163.45384845 0.00000000 C 6 5 4 7.395605107343 163.70140524 0.00000000 C 7 6 5 7.060342460629 161.75028492 0.00000000 C 8 7 6 7.397342107185 161.99246249 0.00000000 C 9 8 7 7.065680443147 163.99656260 0.00000000 C 10 9 8 9.597154600436 158.97343763 0.00000000 C 11 10 9 7.393812060774 158.60784510 0.00000000 C 12 11 10 7.056166516938 164.06053261 0.00000000 C 13 12 11 7.378297667401 161.79668970 0.00000000 C 14 13 12 7.057243256308 161.69702137 0.00000000 C 15 14 13 7.404502613984 164.07690488 0.00000000 C 16 15 14 7.059155289478 162.37455106 0.00000000 C 17 16 15 7.393492545676 162.19332027 0.00000000 C 18 17 16 7.065328849399 163.79339362 0.00000000 C 19 18 17 7.388579628314 161.83109818 0.00000000 C 1 2 3 2.254164176146 5.52468872 180.00143772 C 20 19 18 2.250868438052 167.68425997 0.00000000 C 19 18 17 2.587402627580 168.08388053 0.00000000 C 18 17 16 2.250079833081 169.53144903 0.00000000 C 17 16 15 2.584136955423 167.90942981 0.00000000 C 16 15 14 2.248728325682 168.47782006 0.00000000 C 15 14 13 2.591252329138 169.57418009 0.00000000 C 14 13 12 2.248851387603 167.40085116 0.00000000 C 13 12 11 2.583669679537 168.27070526 0.00000000 C 12 11 10 2.251035355362 169.56467641 0.00000000 C 11 10 9 2.582265799969 164.25322511 0.00000000 C 10 9 8 2.585550531996 168.28060802 0.00000000 C 9 8 7 2.249482833437 169.60868884 0.00000000 C 8 7 6 2.587003908019 167.53101658 0.00000000 C 7 6 5 2.248995767786 168.07224013 0.00000000 C 6 5 4 2.587534989429 169.60566830 0.00000000 C 5 4 3 2.249120335682 168.53298626 0.00000000 C 4 3 2 2.588476017568 167.87926360 0.00000000 C 3 2 1 2.251813766383 167.60814127 0.00000000 C 2 1 21 2.586163423620 168.68372144 180.00123999 C 40 2 21 2.254015723625 173.88075092 0.00000000 C 2 1 21 2.252120424533 5.59871894 0.00000000 C 1 2 3 2.587188509438 169.62223330 0.00000000 C 23 19 24 2.249132305831 173.77546925 0.00000000 C 19 18 17 2.252892523755 5.75114931 180.00305861 C 25 17 26 2.247804526245 174.27105271 0.00000000 C 17 16 15 2.250547231845 6.04385856 179.99554467 C 27 15 28 2.246863824957 174.64975916 0.00000000 C 15 14 13 2.247401989137 5.56660626 180.00304139 C 29 13 30 2.245868092507 173.40548686 0.00000000 C 13 12 11 2.250323787446 5.75365232 179.99992664 C 31 11 10 2.248878263856 174.17416073 0.00000000 C 11 10 9 2.250208331424 9.88447715 179.99956250 C 10 9 8 2.250896068511 5.80543630 179.99914591 C 34 8 35 2.251640161224 174.46933472 0.00000000 C 8 7 6 2.249295647245 6.13798336 180.00340944 C 36 6 37 2.251080499877 174.13900774 0.00000000 C 6 5 4 2.246699913612 4.96139719 180.00182459 C 38 4 39 2.253666976716 174.08576448 0.00000000 C 4 3 2 2.251594645463 6.25688849 180.00603776 C 32 10 54 2.246686676698 173.71295938 0.00000000 C 43 1 21 2.247637236210 174.48467979 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 ... 28088 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69584 la=0 lb=0: 7892 shell pairs la=1 lb=0: 11306 shell pairs la=1 lb=1: 3952 shell pairs la=2 lb=0: 2666 shell pairs la=2 lb=1: 2024 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= 3928.086687356994 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.146e-08 Time for diagonalization ... 0.175 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 2.391e-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 ... 0.211 sec Total time needed ... 0.408 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 ... 375888 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 (C62a.en.tmp) **** Finished Guess after 12.3 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 -2360.1740115727880038 0.00e+00 3.38e-02 7.41e-02 2.61e-02 0.700 1.7 Warning: op=0 Small HOMO/LUMO gap ( 0.073) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.1891525737983102 -1.51e-02 3.10e-02 6.55e-02 1.85e-02 0.700 2.6 ***Turning on AO-DIIS*** 3 -2360.2004895016234514 -1.13e-02 2.55e-02 5.34e-02 1.30e-02 0.700 1.8 4 -2360.2082237166914638 -7.73e-03 6.24e-02 1.29e-01 9.09e-03 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.2260086921342008 -1.78e-02 3.45e-04 9.34e-04 2.76e-04 55.8 *** Restarting incremental Fock matrix formation *** 6 -2360.2260429629423015 -3.43e-05 2.56e-04 8.84e-04 4.26e-04 1.9 7 -2360.2260721325019404 -2.92e-05 3.90e-04 1.14e-03 8.82e-05 1.6 8 -2360.2260700491824537 2.08e-06 1.20e-04 3.05e-04 1.42e-04 1.5 9 -2360.2260736244825239 -3.58e-06 1.43e-04 4.44e-04 3.25e-05 1.5 10 -2360.2260732718959844 3.53e-07 2.66e-05 1.10e-04 4.05e-05 1.6 11 -2360.2260738797194790 -6.08e-07 7.14e-05 2.17e-04 1.57e-05 1.7 12 -2360.2260738104223492 6.93e-08 1.90e-05 7.81e-05 2.04e-05 1.8 13 -2360.2260739791627202 -1.69e-07 1.76e-05 6.24e-05 5.50e-06 1.9 14 -2360.2260738905360995 8.86e-08 9.71e-06 3.11e-05 1.12e-05 1.9 15 -2360.2260739737630502 -8.32e-08 2.30e-05 4.84e-05 1.52e-06 2.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62a.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.22607398454511 Eh -64225.01661 eV Components: Nuclear Repulsion : 3928.08668735699393 Eh 106888.67288 eV Electronic Energy : -6288.31276134153904 Eh -171113.68949 eV One Electron Energy: -10977.95354045206113 Eh -298725.30274 eV Two Electron Energy: 4689.64077911052209 Eh 127611.61325 eV Virial components: Potential Energy : -4713.04793993897147 Eh -128248.55448 eV Kinetic Energy : 2352.82186595442681 Eh 64023.53787 eV Virial Ratio : 2.00314694798500 DFT components: N(Alpha) : 186.000026924322 electrons N(Beta) : 186.000026924322 electrons N(Total) : 372.000053848644 electrons E(X) : -322.288126245489 Eh E(C) : -12.106413364944 Eh E(XC) : -334.394539610433 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.3227e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8392e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2972e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7650e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5237e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.9041e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 1 min 33 sec Finished LeanSCF after 93.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 66.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62a.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, -0.0001, -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: 68.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023595563 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003199554 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.246469994292 ------------------------- -------------------- ************************************************************ * 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 : 0.000017439 0.000003481 0.000000003 2 C : 0.000016792 0.000009231 0.000000003 3 C : 0.000014287 0.000014711 0.000000002 4 C : 0.000008333 0.000018126 -0.000000003 5 C : 0.000002717 0.000018151 -0.000000004 6 C : -0.000002647 0.000017941 -0.000000004 7 C : -0.000008521 0.000018339 -0.000000002 8 C : -0.000014027 0.000014195 -0.000000000 9 C : -0.000015458 0.000008869 0.000000001 10 C : -0.000019512 0.000004177 0.000000004 11 C : -0.000019388 -0.000004554 0.000000005 12 C : -0.000015617 -0.000008503 0.000000005 13 C : -0.000013994 -0.000014476 -0.000000000 14 C : -0.000008658 -0.000018305 -0.000000005 15 C : -0.000002326 -0.000017603 -0.000000006 16 C : 0.000002522 -0.000019331 -0.000000004 17 C : 0.000008898 -0.000017564 0.000000000 18 C : 0.000012221 -0.000013241 0.000000000 19 C : 0.000017450 -0.000009929 0.000000002 20 C : 0.000020072 -0.000004156 0.000000002 21 C : 0.000017172 0.000005528 0.000000003 22 C : 0.000020120 -0.000001525 0.000000003 23 C : 0.000018723 -0.000008398 0.000000002 24 C : 0.000014095 -0.000012206 0.000000001 25 C : 0.000010033 -0.000016219 0.000000000 26 C : 0.000004978 -0.000019306 -0.000000003 27 C : -0.000001137 -0.000018089 -0.000000006 28 C : -0.000006085 -0.000018321 -0.000000006 29 C : -0.000012901 -0.000016390 -0.000000001 30 C : -0.000015009 -0.000010424 0.000000003 31 C : -0.000018149 -0.000005831 0.000000005 32 C : -0.000020480 0.000002497 0.000000004 33 C : -0.000016810 0.000007350 0.000000003 34 C : -0.000014425 0.000012302 -0.000000001 35 C : -0.000010967 0.000017437 -0.000000001 36 C : -0.000004174 0.000018529 -0.000000004 37 C : 0.000000605 0.000017677 -0.000000005 38 C : 0.000006606 0.000018439 -0.000000003 39 C : 0.000012263 0.000016331 -0.000000001 40 C : 0.000016476 0.000010913 0.000000003 41 C : 0.000015246 0.000013072 0.000000002 42 C : 0.000017184 0.000007027 0.000000004 43 C : 0.000018295 0.000002376 0.000000003 44 C : 0.000019792 -0.000006075 0.000000003 45 C : 0.000015513 -0.000011489 0.000000001 46 C : 0.000011506 -0.000014549 0.000000001 47 C : 0.000006726 -0.000018756 -0.000000002 48 C : 0.000000967 -0.000018808 -0.000000004 49 C : -0.000004396 -0.000017835 -0.000000006 50 C : -0.000010659 -0.000017817 -0.000000004 51 C : -0.000014994 -0.000012186 0.000000003 52 C : -0.000016564 -0.000007410 0.000000005 53 C : -0.000020621 -0.000002168 0.000000005 54 C : -0.000018174 0.000006250 0.000000003 55 C : -0.000015188 0.000010227 0.000000001 56 C : -0.000012362 0.000016112 -0.000000002 57 C : -0.000006636 0.000018595 -0.000000002 58 C : -0.000000575 0.000017487 -0.000000005 59 C : 0.000004214 0.000018549 -0.000000005 60 C : 0.000010762 0.000017356 -0.000000002 61 C : -0.000020878 -0.000000098 0.000000005 62 C : 0.000019322 0.000000286 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 ... 0.0001524606 RMS gradient ... 0.0000111790 MAX gradient ... 0.0000208775 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.022085653 0.094960851 -0.000002248 2 C : 0.045364957 -0.088682580 0.000007138 3 C : -0.074612241 0.069020337 -0.000011013 4 C : 0.090404317 -0.044777295 0.000009145 5 C : -0.103847040 0.012113218 -0.000003022 6 C : 0.104977445 0.012428290 -0.000002683 7 C : -0.091356447 -0.046112582 0.000007956 8 C : 0.075293564 0.070472897 -0.000009871 9 C : -0.047432249 -0.089640339 0.000009878 10 C : 0.023929962 0.097687710 -0.000006234 11 C : -0.019653927 0.098122727 0.000001983 12 C : 0.051638195 -0.088106742 -0.000010417 13 C : -0.070843387 0.072250386 0.000014744 14 C : 0.092564445 -0.040890743 -0.000008759 15 C : -0.105437702 0.017893445 0.000002126 16 C : 0.103670620 0.016873319 0.000006328 17 C : -0.090886318 -0.042575485 -0.000008990 18 C : 0.073104573 0.071854192 0.000008175 19 C : -0.051342364 -0.085217092 -0.000006795 20 C : 0.017209614 0.098006832 0.000002787 21 C : 0.027795288 -0.095930726 0.000003222 22 C : -0.010846194 -0.102410088 -0.000002231 23 C : 0.039902252 0.095990462 0.000005670 24 C : -0.068901761 -0.074615927 -0.000008019 25 C : 0.086728117 0.057175825 0.000008995 26 C : -0.100027187 -0.023117921 -0.000008180 27 C : 0.107101945 -0.004242566 0.000002057 28 C : -0.095577549 0.035352569 0.000007723 29 C : 0.085451892 -0.063548458 -0.000014871 30 C : -0.052902639 0.081605348 0.000010190 31 C : 0.034267893 -0.095966016 -0.000005807 32 C : -0.009406895 -0.105057484 0.000003678 33 C : 0.044164974 0.093528148 -0.000009000 34 C : -0.062994404 -0.078568787 0.000009837 35 C : 0.089672943 0.053137508 -0.000008446 36 C : -0.097787084 -0.025282916 0.000005411 37 C : 0.105837780 -0.005937006 0.000001492 38 C : -0.093517445 0.030792265 -0.000006671 39 C : 0.080087618 -0.063984754 0.000011199 40 C : -0.056060009 0.079767442 -0.000009016 41 C : 0.062534737 -0.077309171 0.000009475 42 C : -0.040725491 0.093879098 -0.000005967 43 C : 0.010361099 -0.104735309 0.000000188 44 C : -0.032718596 -0.096415347 -0.000004809 45 C : 0.056309779 0.080755165 0.000006989 46 C : -0.084286389 -0.063275465 -0.000008727 47 C : 0.093796537 0.036894775 0.000009646 48 C : -0.106876214 -0.002287685 -0.000003171 49 C : 0.100762196 -0.021969689 -0.000003484 50 C : -0.088336505 0.057068312 0.000012758 51 C : 0.064361714 -0.074038148 -0.000012597 52 C : -0.040704300 0.096104772 0.000007524 53 C : 0.013394560 -0.102342642 -0.000000996 54 C : -0.030615847 -0.097005275 0.000006882 55 C : 0.057287881 0.080704073 -0.000010229 56 C : -0.080484591 -0.065668780 0.000009568 57 C : 0.094789303 0.031304744 -0.000006137 58 C : -0.108776197 -0.007426079 0.000001902 59 C : 0.096498443 -0.024544392 0.000005922 60 C : -0.088634336 0.051960997 -0.000010145 61 C : 0.002455367 0.107306077 -0.000002434 62 C : -0.004043050 0.106671705 0.000000382 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000002322 0.0000002044 0.0002562143 Norm of the Cartesian gradient ... 0.8066066846 RMS gradient ... 0.0591432716 MAX gradient ... 0.1087761972 ------- TIMINGS ------- Total SCF gradient time .... 1.299 sec Densities .... 0.043 sec ( 3.3%) One electron gradient .... 0.094 sec ( 7.3%) RI-J Coulomb gradient .... 0.404 sec ( 31.1%) XC gradient .... 0.643 sec ( 49.5%) 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 .... 201 Current Energy .... -2360.246469994 Eh Current gradient norm .... 0.806606685 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 .... 0.904117461 Lowest eigenvalues of augmented Hessian: -0.192523512 0.010203235 0.010238013 0.011098864 0.013172774 Length of the computed step .... 0.472597885 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.009203 iter: 5 x= -0.393299 g= 0.653257 f(x)= 0.157698 iter: 10 x= -0.676027 g= 0.133373 f(x)= 0.000000 The output lambda is .... -0.676027 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0211603685 Transforming coordinates: Iter 0: RMS(Cart)= 0.0286271343 RMS(Int)= 0.0211606717 done Storing new coordinates .... done The predicted energy change is .... -0.092538509 Previously predicted energy change .... -0.143389156 Actually observed energy change .... -0.159735520 Ratio of predicted to observed change .... 1.114000002 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.1597355197 0.0000050000 NO RMS gradient 0.0295465213 0.0001000000 NO MAX gradient 0.0675984913 0.0003000000 NO RMS step 0.0211603685 0.0020000000 NO MAX step 0.0428237293 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0227 Max(Angles) 0.62 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 8,C 0) 23.6752 -0.001768 -0.0000 23.6751 2. B(C 11,C 0) 24.9502 -0.003797 0.0005 24.9507 3. B(C 11,C 8) 12.2120 -0.001378 0.0002 12.2122 4. B(C 14,C 8) 20.5788 -0.004218 0.0009 20.5797 5. B(C 14,C 0) 20.7248 -0.002852 -0.0001 20.7247 6. B(C 14,C 11) 10.9971 -0.004248 0.0012 10.9983 7. B(C 17,C 11) 19.9573 -0.004237 0.0007 19.9580 8. B(C 17,C 8) 24.9146 -0.003338 0.0001 24.9148 9. B(C 17,C 14) 11.1949 -0.001099 -0.0003 11.1947 10. B(C 17,C 0) 12.2120 -0.002084 -0.0002 12.2119 11. B(C 20,C 0) 1.1929 -0.062437 0.0209 1.2137 12. B(C 21,C 19) 1.1911 -0.060939 0.0218 1.2129 13. B(C 22,C 18) 1.3692 0.040811 -0.0180 1.3512 14. B(C 23,C 17) 1.1907 -0.062756 0.0220 1.2126 15. B(C 24,C 16) 1.3675 0.040812 -0.0175 1.3500 16. B(C 25,C 15) 1.1900 -0.061447 0.0222 1.2121 17. B(C 26,C 14) 1.3712 0.043146 -0.0190 1.3522 18. B(C 27,C 13) 1.1900 -0.057843 0.0216 1.2116 19. B(C 28,C 12) 1.3672 0.045024 -0.0187 1.3485 20. B(C 29,C 11) 1.1912 -0.056564 0.0211 1.2123 21. B(C 30,C 10) 1.3665 0.039926 -0.0174 1.3491 22. B(C 31,C 9) 1.3682 0.041544 -0.0182 1.3500 23. B(C 32,C 8) 1.1904 -0.061783 0.0217 1.2121 24. B(C 33,C 7) 1.3690 0.041110 -0.0181 1.3509 25. B(C 34,C 6) 1.1901 -0.062193 0.0221 1.2122 26. B(C 35,C 5) 1.3693 0.040835 -0.0181 1.3511 27. B(C 36,C 4) 1.1902 -0.067598 0.0222 1.2123 28. B(C 37,C 3) 1.3698 0.036477 -0.0178 1.3519 29. B(C 38,C 2) 1.1916 -0.064124 0.0215 1.2131 30. B(C 39,C 1) 1.3685 0.035447 -0.0173 1.3512 31. B(C 40,C 39) 1.1928 -0.062025 0.0209 1.2137 32. B(C 40,C 2) 1.3709 0.037614 -0.0183 1.3525 33. B(C 41,C 20) 1.3716 0.037780 -0.0188 1.3529 34. B(C 41,C 1) 1.1918 -0.064447 0.0214 1.2132 35. B(C 42,C 0) 1.3691 0.039844 -0.0180 1.3511 36. B(C 43,C 22) 1.1902 -0.063170 0.0223 1.2125 37. B(C 43,C 19) 1.3669 0.038781 -0.0170 1.3499 38. B(C 44,C 23) 1.3679 0.039269 -0.0174 1.3505 39. B(C 44,C 18) 1.1922 -0.059009 0.0213 1.2134 40. B(C 45,C 24) 1.1895 -0.063429 0.0226 1.2121 41. B(C 45,C 17) 1.3691 0.041735 -0.0183 1.3508 42. B(C 46,C 25) 1.3680 0.041427 -0.0177 1.3503 43. B(C 46,C 16) 1.1909 -0.059516 0.0217 1.2126 44. B(C 47,C 26) 1.1890 -0.063785 0.0226 1.2116 45. B(C 47,C 15) 1.3710 0.043521 -0.0189 1.3521 46. B(C 48,C 27) 1.3667 0.043799 -0.0183 1.3484 47. B(C 48,C 14) 1.1893 -0.059905 0.0219 1.2112 48. B(C 49,C 28) 1.1885 -0.061514 0.0226 1.2110 49. B(C 49,C 13) 1.3659 0.043714 -0.0181 1.3479 50. B(C 50,C 29) 1.3634 0.041262 -0.0170 1.3465 51. B(C 50,C 12) 1.1908 -0.056533 0.0213 1.2121 52. B(C 51,C 30) 1.1901 -0.062434 0.0220 1.2121 53. B(C 51,C 11) 1.3690 0.041620 -0.0186 1.3504 54. B(C 52,C 10) 1.1908 -0.060013 0.0216 1.2124 55. B(C 53,C 32) 1.3693 0.042140 -0.0187 1.3506 56. B(C 53,C 9) 1.1911 -0.059369 0.0214 1.2125 57. B(C 54,C 33) 1.1915 -0.059982 0.0215 1.2130 58. B(C 54,C 8) 1.3668 0.038704 -0.0172 1.3496 59. B(C 55,C 34) 1.3698 0.042180 -0.0185 1.3513 60. B(C 55,C 7) 1.1903 -0.061930 0.0220 1.2123 61. B(C 56,C 35) 1.1912 -0.059990 0.0215 1.2128 62. B(C 56,C 6) 1.3677 0.040161 -0.0176 1.3502 63. B(C 57,C 0) 16.4063 0.001688 -0.0003 16.4061 64. B(C 57,C 36) 1.3732 0.038275 -0.0192 1.3540 65. B(C 57,C 5) 1.1889 -0.065327 0.0226 1.2115 66. B(C 57,C 17) 23.5705 -0.001304 -0.0002 23.5703 67. B(C 57,C 14) 24.9612 -0.003529 0.0004 24.9616 68. B(C 57,C 11) 21.3452 -0.003419 0.0004 21.3456 69. B(C 57,C 8) 12.2244 -0.002817 0.0000 12.2244 70. B(C 58,C 37) 1.1926 -0.062241 0.0210 1.2136 71. B(C 58,C 4) 1.3712 0.037266 -0.0184 1.3528 72. B(C 59,C 38) 1.3719 0.038506 -0.0188 1.3531 73. B(C 59,C 3) 1.1915 -0.064432 0.0215 1.2130 74. B(C 60,C 52) 1.3704 0.043498 -0.0191 1.3512 75. B(C 60,C 31) 1.1889 -0.063958 0.0226 1.2115 76. B(C 61,C 42) 1.1894 -0.065165 0.0227 1.2121 77. B(C 61,C 21) 1.3710 0.041977 -0.0187 1.3523 78. A(C 20,C 0,C 42) 175.15 -0.017300 0.27 175.42 79. A(C 39,C 1,C 41) 174.28 -0.000623 0.02 174.30 80. A(C 38,C 2,C 40) 173.56 0.007575 -0.10 173.45 81. A(C 37,C 3,C 59) 174.14 0.006383 -0.10 174.04 82. A(C 36,C 4,C 58) 174.41 -0.005389 0.11 174.52 83. A(C 35,C 5,C 57) 174.57 -0.008080 0.11 174.68 84. A(C 34,C 6,C 56) 174.02 0.009894 -0.22 173.80 85. A(C 33,C 7,C 55) 173.67 0.005190 -0.07 173.60 86. A(C 32,C 8,C 54) 175.16 -0.020428 0.41 175.58 87. A(C 31,C 9,C 53) 174.09 0.006039 -0.16 173.92 88. A(C 30,C 10,C 52) 174.14 0.005160 -0.07 174.07 89. A(C 29,C 11,C 51) 175.04 -0.023977 0.62 175.66 90. A(C 28,C 12,C 50) 174.02 0.009515 -0.31 173.71 91. A(C 27,C 13,C 49) 173.78 0.010504 -0.35 173.42 92. A(C 26,C 14,C 48) 175.14 -0.020526 0.47 175.62 93. A(C 25,C 15,C 47) 174.10 0.004128 0.01 174.12 94. A(C 24,C 16,C 46) 173.95 0.005483 -0.07 173.88 95. A(C 23,C 17,C 45) 175.23 -0.016619 0.24 175.47 96. A(C 22,C 18,C 44) 173.84 0.005610 -0.12 173.71 97. A(C 21,C 19,C 43) 173.97 0.009375 -0.19 173.78 98. A(C 0,C 20,C 41) 174.53 -0.011345 0.18 174.72 99. A(C 19,C 21,C 61) 173.61 0.005751 -0.09 173.52 100. A(C 18,C 22,C 43) 173.78 0.009328 -0.19 173.59 101. A(C 17,C 23,C 44) 174.28 -0.007950 0.10 174.38 102. A(C 16,C 24,C 45) 174.27 0.000321 -0.01 174.27 103. A(C 15,C 25,C 46) 173.85 0.006943 -0.06 173.79 104. A(C 14,C 26,C 47) 174.65 -0.009526 0.30 174.95 105. A(C 13,C 27,C 48) 174.17 0.003700 -0.15 174.03 106. A(C 12,C 28,C 49) 173.41 0.013552 -0.41 173.00 107. A(C 11,C 29,C 50) 174.71 -0.010194 0.24 174.95 108. A(C 10,C 30,C 51) 174.17 -0.002456 0.12 174.29 109. A(C 9,C 31,C 60) 173.71 0.009999 -0.23 173.48 110. A(C 8,C 32,C 53) 174.56 -0.009753 0.17 174.73 111. A(C 7,C 33,C 54) 174.47 -0.000986 0.03 174.50 112. A(C 6,C 34,C 55) 173.52 0.010495 -0.21 173.31 113. A(C 5,C 35,C 56) 174.14 0.000316 -0.01 174.12 114. A(C 4,C 36,C 57) 174.81 -0.010514 0.19 175.01 115. A(C 3,C 37,C 58) 174.09 0.003310 -0.04 174.05 116. A(C 2,C 38,C 59) 174.02 0.008451 -0.13 173.89 117. A(C 1,C 39,C 40) 173.88 0.003235 -0.03 173.85 118. A(C 2,C 40,C 39) 174.14 0.006263 -0.11 174.03 119. A(C 1,C 41,C 20) 174.34 -0.005300 0.11 174.45 120. A(C 0,C 42,C 61) 174.48 -0.007250 0.13 174.62 121. A(C 19,C 43,C 22) 173.68 0.010392 -0.21 173.48 122. A(C 18,C 44,C 23) 174.23 0.000264 -0.02 174.22 123. A(C 17,C 45,C 24) 174.31 -0.006742 0.13 174.44 124. A(C 16,C 46,C 25) 174.00 0.007651 -0.11 173.90 125. A(C 15,C 47,C 26) 174.23 -0.002000 0.14 174.36 126. A(C 14,C 48,C 27) 174.56 -0.007537 0.12 174.68 127. A(C 13,C 49,C 28) 173.75 0.014158 -0.44 173.30 128. A(C 12,C 50,C 29) 174.03 0.001635 -0.05 173.98 129. A(C 11,C 51,C 30) 174.70 -0.011283 0.34 175.05 130. A(C 10,C 52,C 60) 173.44 0.009039 -0.17 173.27 131. A(C 9,C 53,C 32) 174.02 -0.000479 0.01 174.03 132. A(C 8,C 54,C 33) 174.44 -0.009387 0.23 174.67 133. A(C 7,C 55,C 34) 174.02 0.009258 -0.19 173.83 134. A(C 6,C 56,C 35) 174.01 0.006022 -0.15 173.86 135. A(C 5,C 57,C 36) 175.14 -0.017489 0.29 175.44 136. A(C 4,C 58,C 37) 174.15 -0.000421 0.05 174.19 137. A(C 3,C 59,C 38) 173.61 0.007559 -0.10 173.51 138. A(C 31,C 60,C 52) 173.65 0.011040 -0.24 173.41 139. A(C 21,C 61,C 42) 174.16 0.000017 -0.01 174.15 140. D(C 41,C 20,C 0,C 42) 0.00 -0.000002 0.00 0.00 141. D(C 61,C 21,C 19,C 43) -0.00 0.000001 0.00 -0.00 142. D(C 43,C 22,C 18,C 44) 0.01 0.000004 -0.00 0.01 143. D(C 44,C 23,C 17,C 45) -0.01 0.000005 -0.00 -0.01 144. D(C 45,C 24,C 16,C 46) 0.01 0.000005 -0.00 0.01 145. D(C 46,C 25,C 15,C 47) -0.01 0.000003 -0.00 -0.01 146. D(C 47,C 26,C 14,C 48) -0.00 -0.000001 0.00 -0.00 147. D(C 48,C 27,C 13,C 49) 0.02 -0.000005 0.00 0.02 148. D(C 49,C 28,C 12,C 50) -0.01 -0.000006 0.00 -0.01 149. D(C 50,C 29,C 11,C 51) 0.03 -0.000006 0.00 0.03 150. D(C 51,C 30,C 10,C 52) -0.01 -0.000002 0.00 -0.01 151. D(C 60,C 31,C 9,C 53) 0.01 0.000003 -0.00 0.01 152. D(C 53,C 32,C 8,C 54) -0.02 0.000005 -0.00 -0.02 153. D(C 54,C 33,C 7,C 55) 0.02 0.000005 -0.00 0.02 154. D(C 55,C 34,C 6,C 56) -0.01 0.000004 -0.00 -0.01 155. D(C 56,C 35,C 5,C 57) 0.01 0.000002 0.00 0.01 156. D(C 57,C 36,C 4,C 58) 0.01 -0.000001 0.00 0.01 157. D(C 58,C 37,C 3,C 59) -0.02 -0.000004 0.00 -0.02 158. D(C 59,C 38,C 2,C 40) 0.04 -0.000004 0.00 0.04 159. D(C 40,C 39,C 1,C 41) -0.01 -0.000004 0.00 -0.01 160. D(C 2,C 40,C 39,C 1) 0.01 -0.000004 0.00 0.01 161. D(C 39,C 40,C 2,C 38) -0.02 -0.000005 0.00 -0.02 162. D(C 1,C 41,C 20,C 0) -0.01 -0.000003 0.00 -0.01 163. D(C 20,C 41,C 1,C 39) 0.01 -0.000004 0.00 0.01 164. D(C 61,C 42,C 0,C 20) -0.00 -0.000002 0.00 -0.00 165. D(C 19,C 43,C 22,C 18) -0.01 0.000003 -0.00 -0.01 166. D(C 22,C 43,C 19,C 21) 0.01 0.000002 -0.00 0.01 167. D(C 18,C 44,C 23,C 17) 0.01 0.000005 -0.00 0.01 168. D(C 23,C 44,C 18,C 22) -0.02 0.000004 -0.00 -0.02 169. D(C 17,C 45,C 24,C 16) -0.01 0.000005 -0.00 -0.01 170. D(C 24,C 45,C 17,C 23) 0.02 0.000005 -0.00 0.02 171. D(C 16,C 46,C 25,C 15) 0.00 0.000004 -0.00 0.00 172. D(C 25,C 46,C 16,C 24) -0.01 0.000004 -0.00 -0.01 173. D(C 15,C 47,C 26,C 14) -0.01 0.000001 0.00 -0.01 174. D(C 26,C 47,C 15,C 25) 0.01 0.000002 0.00 0.01 175. D(C 14,C 48,C 27,C 13) -0.01 -0.000004 0.00 -0.01 176. D(C 27,C 48,C 14,C 26) 0.01 -0.000002 0.00 0.01 177. D(C 13,C 49,C 28,C 12) 0.03 -0.000006 0.00 0.03 178. D(C 28,C 49,C 13,C 27) -0.02 -0.000006 0.00 -0.02 179. D(C 12,C 50,C 29,C 11) -0.02 -0.000006 0.00 -0.02 180. D(C 29,C 50,C 12,C 28) 0.02 -0.000006 0.00 0.02 181. D(C 11,C 51,C 30,C 10) 0.01 -0.000003 0.00 0.01 182. D(C 30,C 51,C 11,C 29) -0.02 -0.000004 0.00 -0.02 183. D(C 60,C 52,C 10,C 30) -0.00 -0.000001 0.00 -0.00 184. D(C 9,C 53,C 32,C 8) 0.01 0.000004 -0.00 0.01 185. D(C 32,C 53,C 9,C 31) -0.01 0.000003 -0.00 -0.01 186. D(C 8,C 54,C 33,C 7) -0.02 0.000005 -0.00 -0.02 187. D(C 33,C 54,C 8,C 32) 0.01 0.000005 -0.00 0.01 188. D(C 7,C 55,C 34,C 6) 0.02 0.000005 -0.00 0.02 189. D(C 34,C 55,C 7,C 33) -0.02 0.000005 -0.00 -0.02 190. D(C 6,C 56,C 35,C 5) -0.02 0.000003 -0.00 -0.02 191. D(C 35,C 56,C 6,C 34) 0.02 0.000004 -0.00 0.02 192. D(C 5,C 57,C 36,C 4) -0.00 -0.000000 -0.00 -0.00 193. D(C 36,C 57,C 5,C 35) -0.00 0.000001 0.00 -0.00 194. D(C 4,C 58,C 37,C 3) 0.02 -0.000003 0.00 0.02 195. D(C 37,C 58,C 4,C 36) -0.01 -0.000002 -0.00 -0.01 196. D(C 3,C 59,C 38,C 2) -0.02 -0.000004 0.00 -0.02 197. D(C 38,C 59,C 3,C 37) 0.02 -0.000004 0.00 0.02 198. D(C 31,C 60,C 52,C 10) 0.00 0.000001 0.00 0.00 199. D(C 52,C 60,C 31,C 9) -0.01 0.000002 -0.00 -0.01 200. D(C 21,C 61,C 42,C 0) -0.00 -0.000001 0.00 -0.00 201. D(C 42,C 61,C 21,C 19) 0.00 0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.154 %) Internal coordinates : 0.000 s ( 0.336 %) B/P matrices and projection : 0.007 s (41.229 %) Hessian update/contruction : 0.001 s ( 4.649 %) Making the step : 0.007 s (40.427 %) Converting the step to Cartesian: 0.000 s ( 2.691 %) Storing new data : 0.000 s ( 0.228 %) Checking convergence : 0.000 s ( 0.541 %) Final printing : 0.002 s ( 9.747 %) Total time : 0.018 s Time for energy+gradient : 157.576 s Time for complete geometry iter : 169.990 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.364612 2.565521 0.000612 C 11.096613 6.114788 0.000413 C 8.752562 9.234669 0.000012 C 5.641548 11.354296 -0.000453 C 1.889252 12.432455 -0.000721 C -1.880114 12.421710 -0.000719 C -5.625492 11.337084 -0.000467 C -8.708763 9.184122 -0.000080 C -11.050660 6.063786 0.000351 C -12.434874 2.563868 0.000691 C -12.441625 -2.518823 0.000779 C -11.014994 -6.148411 0.000489 C -8.784718 -9.175161 -0.000029 C -5.589530 -11.391183 -0.000565 C -1.968681 -12.403511 -0.000783 C 1.935337 -12.433018 -0.000673 C 5.530671 -11.328661 -0.000327 C 8.724793 -9.091325 0.000039 C 11.102337 -6.172570 0.000374 C 12.479568 -2.527713 0.000587 C 12.064990 3.741687 0.000572 C 12.648246 -1.326631 0.000621 C 11.718845 -4.970225 0.000463 C 9.579854 -8.231447 0.000155 C 6.707548 -10.667286 -0.000200 C 3.125649 -12.203901 -0.000576 C -0.623128 -12.537672 -0.000781 C -4.461209 -11.832950 -0.000680 C -7.776716 -10.071067 -0.000232 C -10.390172 -7.187327 0.000332 C -12.069693 -3.815619 0.000717 C -12.663815 1.233366 0.000759 C -11.602321 4.984455 0.000483 C -9.618471 8.185473 0.000061 C -6.691826 10.760525 -0.000349 C -3.209953 12.182748 -0.000662 C 0.680978 12.531584 -0.000751 C 4.387487 11.859349 -0.000564 C 7.830162 10.022520 -0.000165 C 10.404189 7.275076 0.000296 C 9.674134 8.244679 0.000160 C 11.611728 5.016387 0.000506 C 12.592515 1.233771 0.000634 C 12.148122 -3.836289 0.000536 C 10.433742 -7.185193 0.000264 C 7.699577 -9.970871 -0.000078 C 4.416201 -11.806636 -0.000453 C 0.588409 -12.551059 -0.000738 C -3.161202 -12.191335 -0.000749 C -6.780254 -10.759425 -0.000420 C -9.597256 -8.275656 0.000165 C -11.621235 -4.941704 0.000619 C -12.653644 -1.325129 0.000803 C -12.103953 3.730402 0.000595 C -10.345548 7.214553 0.000207 C -7.797505 9.983672 -0.000225 C -4.375388 11.847221 -0.000567 C -0.672968 12.524468 -0.000748 C 3.220827 12.193513 -0.000661 C 6.713592 10.786744 -0.000313 C -12.732426 0.023832 0.000799 C 12.684043 0.025169 0.000635 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.365731 4.848133 0.001156 1 C 6.0000 0 12.011 20.969560 11.555275 0.000781 2 C 6.0000 0 12.011 16.539945 17.450995 0.000022 3 C 6.0000 0 12.011 10.660980 21.456511 -0.000856 4 C 6.0000 0 12.011 3.570168 23.493934 -0.001363 5 C 6.0000 0 12.011 -3.552901 23.473630 -0.001358 6 C 6.0000 0 12.011 -10.630639 21.423984 -0.000882 7 C 6.0000 0 12.011 -16.457178 17.355475 -0.000151 8 C 6.0000 0 12.011 -20.882721 11.458895 0.000663 9 C 6.0000 0 12.011 -23.498506 4.845009 0.001306 10 C 6.0000 0 12.011 -23.511263 -4.759886 0.001471 11 C 6.0000 0 12.011 -20.815322 -11.618814 0.000923 12 C 6.0000 0 12.011 -16.600711 -17.338541 -0.000056 13 C 6.0000 0 12.011 -10.562681 -21.526216 -0.001068 14 C 6.0000 0 12.011 -3.720269 -23.439240 -0.001480 15 C 6.0000 0 12.011 3.657257 -23.495000 -0.001272 16 C 6.0000 0 12.011 10.451454 -21.408067 -0.000618 17 C 6.0000 0 12.011 16.487469 -17.180114 0.000074 18 C 6.0000 0 12.011 20.980376 -11.664467 0.000707 19 C 6.0000 0 12.011 23.582966 -4.776685 0.001109 20 C 6.0000 0 12.011 22.799527 7.070764 0.001080 21 C 6.0000 0 12.011 23.901722 -2.506969 0.001174 22 C 6.0000 0 12.011 22.145408 -9.392364 0.000875 23 C 6.0000 0 12.011 18.103300 -15.555180 0.000293 24 C 6.0000 0 12.011 12.675429 -20.158250 -0.000379 25 C 6.0000 0 12.011 5.906620 -23.062031 -0.001089 26 C 6.0000 0 12.011 -1.177542 -23.692766 -0.001476 27 C 6.0000 0 12.011 -8.430463 -22.361036 -0.001284 28 C 6.0000 0 12.011 -14.695864 -19.031558 -0.000438 29 C 6.0000 0 12.011 -19.634579 -13.582079 0.000627 30 C 6.0000 0 12.011 -22.808414 -7.210475 0.001356 31 C 6.0000 0 12.011 -23.931141 2.330725 0.001435 32 C 6.0000 0 12.011 -21.925209 9.419256 0.000912 33 C 6.0000 0 12.011 -18.176277 15.468302 0.000116 34 C 6.0000 0 12.011 -12.645718 20.334445 -0.000659 35 C 6.0000 0 12.011 -6.065932 23.022058 -0.001252 36 C 6.0000 0 12.011 1.286862 23.681262 -0.001419 37 C 6.0000 0 12.011 8.291148 22.410922 -0.001066 38 C 6.0000 0 12.011 14.796861 18.939818 -0.000311 39 C 6.0000 0 12.011 19.661067 13.747901 0.000559 40 C 6.0000 0 12.011 18.281465 15.580185 0.000302 41 C 6.0000 0 12.011 21.942986 9.479598 0.000955 42 C 6.0000 0 12.011 23.796404 2.331489 0.001198 43 C 6.0000 0 12.011 22.956623 -7.249536 0.001014 44 C 6.0000 0 12.011 19.716916 -13.578046 0.000499 45 C 6.0000 0 12.011 14.550092 -18.842215 -0.000147 46 C 6.0000 0 12.011 8.345410 -22.311309 -0.000857 47 C 6.0000 0 12.011 1.111932 -23.718063 -0.001394 48 C 6.0000 0 12.011 -5.973806 -23.038284 -0.001416 49 C 6.0000 0 12.011 -12.812823 -20.332367 -0.000794 50 C 6.0000 0 12.011 -18.136186 -15.638724 0.000312 51 C 6.0000 0 12.011 -21.960951 -9.338467 0.001170 52 C 6.0000 0 12.011 -23.911922 -2.504130 0.001518 53 C 6.0000 0 12.011 -22.873156 7.049438 0.001124 54 C 6.0000 0 12.011 -19.550253 13.633529 0.000391 55 C 6.0000 0 12.011 -14.735148 18.866405 -0.000425 56 C 6.0000 0 12.011 -8.268285 22.388003 -0.001071 57 C 6.0000 0 12.011 -1.271725 23.667815 -0.001413 58 C 6.0000 0 12.011 6.086482 23.042400 -0.001249 59 C 6.0000 0 12.011 12.686850 20.383992 -0.000591 60 C 6.0000 0 12.011 -24.060799 0.045036 0.001509 61 C 6.0000 0 12.011 23.969368 0.047563 0.001200 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.768967843939 0.00000000 0.00000000 C 2 1 0 3.902336254238 162.74107046 0.00000000 C 3 2 1 3.764469500277 161.18632701 0.00000000 C 4 3 2 3.904119791859 161.76331126 0.00000000 C 5 4 3 3.769381272319 163.80557608 0.00000000 C 6 5 4 3.899264983926 164.01281368 0.00000000 C 7 6 5 3.760559674903 161.22498555 0.00000000 C 8 7 6 3.901406913639 161.81474955 0.00000000 C 9 8 7 3.763704601172 164.68951683 0.00000000 C 10 9 8 5.082695839245 158.49735769 0.00000000 C 11 10 9 3.899895666014 158.46630592 0.00000000 C 12 11 10 3.759699961881 165.07274975 0.00000000 C 13 12 11 3.888441756958 161.12808139 0.00000000 C 14 13 12 3.759701277249 160.87686359 0.00000000 C 15 14 13 3.904130113353 164.81293607 0.00000000 C 16 15 14 3.761120851784 162.49188816 0.00000000 C 17 16 15 3.899754875061 162.06558199 0.00000000 C 18 17 16 3.764551136246 164.17488464 0.00000000 C 19 18 17 3.896376322893 161.53397786 0.00000000 C 1 2 3 1.213729322745 5.36778005 180.00160406 C 20 19 18 1.212868580701 167.29489619 0.00000000 C 19 18 17 1.351190633695 167.98131012 0.00000000 C 18 17 16 1.212649598461 169.84856290 0.00000000 C 17 16 15 1.349983731451 167.74019738 0.00000000 C 16 15 14 1.212161505145 168.67164147 0.00000000 C 15 14 13 1.352224613006 170.07384295 0.00000000 C 14 13 12 1.211720489562 166.63843373 0.00000000 C 13 12 11 1.348597188822 168.01536019 0.00000000 C 12 11 10 1.212331443596 170.43413572 0.00000000 C 11 10 9 1.349078447971 163.92056480 0.00000000 C 10 9 8 1.350055185324 168.18459247 0.00000000 C 9 8 7 1.212140426641 170.18297266 0.00000000 C 8 7 6 1.350877125101 167.25711980 0.00000000 C 7 6 5 1.212224636934 167.75071033 0.00000000 C 6 5 4 1.351137760898 169.97643321 0.00000000 C 5 4 3 1.212333172560 168.65907287 0.00000000 C 4 3 2 1.351942245202 167.66851644 0.00000000 C 3 2 1 1.213067126171 167.42023975 0.00000000 C 2 1 21 1.351191286667 168.83213630 180.00138554 C 40 2 21 1.213717357283 173.84987457 0.00000000 C 2 1 21 1.213189265605 5.46546475 0.00000000 C 1 2 3 1.351110492569 170.05134123 0.00000000 C 23 19 24 1.212472224235 173.58857318 0.00000000 C 19 18 17 1.213434652896 5.73019794 180.00295329 C 25 17 26 1.212070992982 174.26558750 0.00000000 C 17 16 15 1.212643660640 6.13847967 179.99557640 C 27 15 28 1.211611459498 174.93911403 0.00000000 C 15 14 13 1.211248978931 5.53145720 180.00324716 C 29 13 30 1.211104826781 173.00628059 0.00000000 C 13 12 30 1.212158076539 5.70723966 0.00000000 C 31 11 10 1.212098103222 174.28864451 0.00000000 C 11 10 9 1.212377317638 10.14771587 179.99952462 C 10 9 8 1.212563119517 5.74122631 179.99908117 C 34 8 35 1.212982360782 174.49625609 0.00000000 C 8 7 6 1.212300464084 6.33860349 180.00327597 C 36 6 37 1.212772770557 174.12585077 0.00000000 C 6 5 4 1.211512412162 4.70226524 180.00186947 C 38 4 39 1.213572807070 174.04688062 0.00000000 C 4 3 2 1.213010706897 6.37052158 180.00617011 C 32 10 54 1.211478883832 173.48332435 0.00000000 C 43 1 21 1.212062102187 174.61985117 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.122317032600 0.00000000 0.00000000 C 2 1 0 7.374346802982 162.74107046 0.00000000 C 3 2 1 7.113816395023 161.18632701 0.00000000 C 4 3 2 7.377717200635 161.76331126 0.00000000 C 5 4 3 7.123098299014 163.80557608 0.00000000 C 6 5 4 7.368542943209 164.01281368 0.00000000 C 7 6 5 7.106427895835 161.22498555 0.00000000 C 8 7 6 7.372590603765 161.81474955 0.00000000 C 9 8 7 7.112370945194 164.68951683 0.00000000 C 10 9 8 9.604903158193 158.49735769 0.00000000 C 11 10 9 7.369734759633 158.46630592 0.00000000 C 12 11 10 7.104803273668 165.07274975 0.00000000 C 13 12 11 7.348090008354 161.12808139 0.00000000 C 14 13 12 7.104805759355 160.87686359 0.00000000 C 15 14 13 7.377736705433 164.81293607 0.00000000 C 16 15 14 7.107488366453 162.49188816 0.00000000 C 17 16 15 7.369468703290 162.06558199 0.00000000 C 18 17 16 7.113970664647 164.17488464 0.00000000 C 19 18 17 7.363084164962 161.53397786 0.00000000 C 1 2 3 2.293616020698 5.36778005 180.00160406 C 20 19 18 2.291989453963 167.29489619 0.00000000 C 19 18 17 2.553380252403 167.98131012 0.00000000 C 18 17 16 2.291575637500 169.84856290 0.00000000 C 17 16 15 2.551099537691 167.74019738 0.00000000 C 16 15 14 2.290653274806 168.67164147 0.00000000 C 15 14 13 2.555334190130 170.07384295 0.00000000 C 14 13 12 2.289819876133 166.63843373 0.00000000 C 13 12 11 2.548479351850 168.01536019 0.00000000 C 12 11 10 2.290974411939 170.43413572 0.00000000 C 11 10 9 2.549388799840 163.92056480 0.00000000 C 10 9 8 2.551234565942 168.18459247 0.00000000 C 9 8 7 2.290613442206 170.18297266 0.00000000 C 8 7 6 2.552787807020 167.25711980 0.00000000 C 7 6 5 2.290772576597 167.75071033 0.00000000 C 6 5 4 2.553280337296 169.97643321 0.00000000 C 5 4 3 2.290977679206 168.65907287 0.00000000 C 4 3 2 2.554800592310 167.66851644 0.00000000 C 3 2 1 2.292364650527 167.42023975 0.00000000 C 2 1 21 2.553381486342 168.83213630 180.00138554 C 40 2 21 2.293593409252 173.84987457 0.00000000 C 2 1 21 2.292595460606 5.46546475 0.00000000 C 1 2 3 2.553228807622 170.05134123 0.00000000 C 23 19 24 2.291240448791 173.58857318 0.00000000 C 19 18 17 2.293059175383 5.73019794 180.00295329 C 25 17 26 2.290482231605 174.26558750 0.00000000 C 17 16 15 2.291564416645 6.13847967 179.99557640 C 27 15 28 2.289613839172 174.93911403 0.00000000 C 15 14 13 2.288928850171 5.53145720 180.00324716 C 29 13 30 2.288656442086 173.00628059 0.00000000 C 13 12 30 2.290646795679 5.70723966 0.00000000 C 31 11 10 2.290533462535 174.28864451 0.00000000 C 11 10 9 2.291061101315 10.14771587 179.99952462 C 10 9 8 2.291412215981 5.74122631 179.99908117 C 34 8 35 2.292204467156 174.49625609 0.00000000 C 8 7 6 2.290915869145 6.33860349 180.00327597 C 36 6 37 2.291808399030 174.12585077 0.00000000 C 6 5 4 2.289426666833 4.70226524 180.00186947 C 38 4 39 2.293320248937 174.04688062 0.00000000 C 4 3 2 2.292258033549 6.37052158 180.00617011 C 32 10 54 2.289363307471 173.48332435 0.00000000 C 43 1 21 2.290465430438 174.61985117 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 ... 28039 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69321 la=0 lb=0: 7855 shell pairs la=1 lb=0: 11312 shell pairs la=1 lb=1: 3924 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 = 47.78 MB left = 7452.22 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= 3920.733561845994 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.500e-08 Time for diagonalization ... 0.177 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 2.602e-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 ... 0.206 sec Total time needed ... 0.404 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 ... 375905 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 3.4 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 (C62a.en.tmp) **** Finished Guess after 12.1 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 -2360.2895165668883237 0.00e+00 2.75e-02 5.39e-02 2.21e-02 0.700 2.4 Warning: op=0 Small HOMO/LUMO gap ( 0.058) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.2990673498866272 -9.55e-03 2.44e-02 4.76e-02 1.57e-02 0.700 2.6 ***Turning on AO-DIIS*** 3 -2360.3066005678288093 -7.53e-03 2.00e-02 3.98e-02 1.11e-02 0.700 2.1 4 -2360.3116977200202200 -5.10e-03 4.91e-02 1.01e-01 7.79e-03 0.000 1.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.3233114613371981 -1.16e-02 6.60e-04 2.00e-03 1.64e-04 2.5 *** Restarting incremental Fock matrix formation *** 6 -2360.3233778770613753 -6.64e-05 3.17e-04 7.80e-04 6.33e-04 1.5 7 -2360.3234544603897120 -7.66e-05 6.61e-04 1.96e-03 2.47e-04 1.4 8 -2360.3234592800213250 -4.82e-06 3.14e-04 9.00e-04 2.18e-04 1.5 9 -2360.3234601025956181 -8.23e-07 3.93e-04 1.18e-03 1.98e-04 2.0 10 -2360.3234654630091427 -5.36e-06 6.79e-05 2.97e-04 4.47e-05 2.0 11 -2360.3234638764147348 1.59e-06 1.13e-04 3.37e-04 8.56e-05 1.7 12 -2360.3234661236870124 -2.25e-06 2.22e-05 1.07e-04 1.54e-05 1.8 13 -2360.3234658975420643 2.26e-07 1.43e-05 7.05e-05 3.50e-05 1.9 14 -2360.3234661048095404 -2.07e-07 1.01e-05 4.32e-05 4.50e-06 2.6 15 -2360.3234661022129330 2.60e-09 5.98e-06 2.76e-05 7.40e-06 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62a.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.32346615339020 Eh -64227.66679 eV Components: Nuclear Repulsion : 3920.73356184599425 Eh 106688.58416 eV Electronic Energy : -6281.05702799938445 Eh -170916.25095 eV One Electron Energy: -10963.05683509449045 Eh -298319.94278 eV Two Electron Energy: 4681.99980709510601 Eh 127403.69183 eV Virial components: Potential Energy : -4711.50110304472310 Eh -128206.46290 eV Kinetic Energy : 2351.17763689133290 Eh 63978.79612 eV Virial Ratio : 2.00388989292793 DFT components: N(Alpha) : 186.000028434265 electrons N(Beta) : 186.000028434265 electrons N(Total) : 372.000056868530 electrons E(X) : -321.955801080337 Eh E(C) : -12.109032526948 Eh E(XC) : -334.064833607286 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.5966e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7609e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.9784e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6377e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.3954e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5953e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 41 sec Finished LeanSCF after 41.9 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 ... C62a.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, -0.0001, -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 -0.023554903 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003208795 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.343812261354 ------------------------- -------------------- ************************************************************ * 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 : 0.000016831 0.000003449 0.000000003 2 C : 0.000016731 0.000009028 0.000000003 3 C : 0.000014506 0.000014930 0.000000002 4 C : 0.000008360 0.000018340 -0.000000004 5 C : 0.000002537 0.000017749 -0.000000004 6 C : -0.000002469 0.000017601 -0.000000004 7 C : -0.000008710 0.000018823 -0.000000003 8 C : -0.000014202 0.000014196 -0.000000000 9 C : -0.000014786 0.000008474 0.000000001 10 C : -0.000019754 0.000004437 0.000000004 11 C : -0.000019364 -0.000004678 0.000000005 12 C : -0.000014672 -0.000007881 0.000000004 13 C : -0.000014648 -0.000014762 -0.000000000 14 C : -0.000008790 -0.000019161 -0.000000005 15 C : -0.000002099 -0.000016805 -0.000000006 16 C : 0.000002464 -0.000019128 -0.000000004 17 C : 0.000008925 -0.000017625 -0.000000000 18 C : 0.000011891 -0.000012938 0.000000000 19 C : 0.000017606 -0.000010192 0.000000002 20 C : 0.000020528 -0.000004110 0.000000003 21 C : 0.000016656 0.000005309 0.000000003 22 C : 0.000020343 -0.000001452 0.000000003 23 C : 0.000019114 -0.000008646 0.000000002 24 C : 0.000013783 -0.000012120 0.000000001 25 C : 0.000010009 -0.000016080 0.000000000 26 C : 0.000004918 -0.000019352 -0.000000003 27 C : -0.000001006 -0.000017292 -0.000000005 28 C : -0.000005953 -0.000018671 -0.000000006 29 C : -0.000013616 -0.000017137 -0.000000002 30 C : -0.000014599 -0.000009832 0.000000003 31 C : -0.000017604 -0.000005843 0.000000005 32 C : -0.000021011 0.000002578 0.000000004 33 C : -0.000016285 0.000007236 0.000000003 34 C : -0.000014340 0.000012022 -0.000000000 35 C : -0.000011251 0.000017907 -0.000000001 36 C : -0.000004071 0.000018535 -0.000000004 37 C : 0.000000593 0.000017089 -0.000000005 38 C : 0.000006464 0.000018525 -0.000000003 39 C : 0.000012505 0.000016583 -0.000000002 40 C : 0.000016558 0.000010894 0.000000003 41 C : 0.000015492 0.000013139 0.000000002 42 C : 0.000016858 0.000006810 0.000000004 43 C : 0.000017888 0.000002372 0.000000003 44 C : 0.000020274 -0.000006254 0.000000003 45 C : 0.000015440 -0.000011550 0.000000001 46 C : 0.000011274 -0.000014294 0.000000001 47 C : 0.000006787 -0.000018874 -0.000000002 48 C : 0.000000882 -0.000018265 -0.000000004 49 C : -0.000004067 -0.000017572 -0.000000006 50 C : -0.000011220 -0.000018757 -0.000000005 51 C : -0.000015146 -0.000011999 0.000000003 52 C : -0.000015674 -0.000007063 0.000000004 53 C : -0.000020988 -0.000002369 0.000000005 54 C : -0.000018025 0.000006345 0.000000003 55 C : -0.000014696 0.000009844 0.000000001 56 C : -0.000012742 0.000016356 -0.000000002 57 C : -0.000006591 0.000018943 -0.000000002 58 C : -0.000000548 0.000016875 -0.000000004 59 C : 0.000004084 0.000018384 -0.000000005 60 C : 0.000010842 0.000017664 -0.000000002 61 C : -0.000021451 -0.000000140 0.000000005 62 C : 0.000019237 0.000000404 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 ... 0.0001523573 RMS gradient ... 0.0000111714 MAX gradient ... 0.0000214506 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.013180562 0.056757038 -0.000001415 2 C : 0.027280716 -0.052750366 0.000004420 3 C : -0.043850777 0.041808716 -0.000005701 4 C : 0.054263148 -0.025936236 0.000004967 5 C : -0.061445973 0.007575868 -0.000001779 6 C : 0.061567593 0.007428892 -0.000001622 7 C : -0.054220733 -0.026547485 0.000004461 8 C : 0.043629723 0.042577701 -0.000005520 9 C : -0.028339540 -0.053354008 0.000006045 10 C : 0.014042776 0.058074496 -0.000003345 11 C : -0.012698671 0.057948216 0.000001639 12 C : 0.030753387 -0.053112658 -0.000006017 13 C : -0.041772953 0.042992603 0.000008725 14 C : 0.054632816 -0.024112603 -0.000004718 15 C : -0.063401879 0.010149218 0.000000950 16 C : 0.061391499 0.009086863 0.000003269 17 C : -0.053607462 -0.025914068 -0.000005288 18 C : 0.043331412 0.042213332 0.000004824 19 C : -0.030258813 -0.050867223 -0.000003519 20 C : 0.010502543 0.057896850 0.000001440 21 C : 0.017194870 -0.057457940 0.000002107 22 C : -0.005153714 -0.060838421 -0.000000938 23 C : 0.024279675 0.056105107 0.000003222 24 C : -0.040625546 -0.044349876 -0.000004727 25 C : 0.051053695 0.032972759 0.000005025 26 C : -0.058775145 -0.014182532 -0.000004982 27 C : 0.063100202 -0.003028213 0.000000884 28 C : -0.056966564 0.019471350 0.000003944 29 C : 0.049092803 -0.037859960 -0.000008140 30 C : -0.030965745 0.048483006 0.000005621 31 C : 0.019998233 -0.056618547 -0.000003518 32 C : -0.006369304 -0.061494280 0.000002140 33 C : 0.026060511 0.055414971 -0.000005173 34 C : -0.037385500 -0.046597549 0.000005397 35 C : 0.052401364 0.032115661 -0.000004883 36 C : -0.058387175 -0.013831090 0.000002515 37 C : 0.062863293 -0.002848298 0.000000560 38 C : -0.055934720 0.018753130 -0.000003435 39 C : 0.048124430 -0.037626994 0.000005909 40 C : -0.032625842 0.048330222 -0.000005068 41 C : 0.037649294 -0.046042314 0.000005280 42 C : -0.023425226 0.056394705 -0.000003450 43 C : 0.007116532 -0.061185330 0.000000447 44 C : -0.018468497 -0.056894769 -0.000002508 45 C : 0.034441974 0.047408609 0.000003732 46 C : -0.048882624 -0.037633306 -0.000004793 47 C : 0.055867619 0.021212082 0.000005930 48 C : -0.062907804 -0.001881051 -0.000001672 49 C : 0.059303860 -0.012501924 -0.000001794 50 C : -0.051822897 0.032632483 0.000006269 51 C : 0.036906870 -0.044889059 -0.000007023 52 C : -0.024715067 0.056456761 0.000004850 53 C : 0.007522096 -0.060756090 -0.000000817 54 C : -0.019368894 -0.057247827 0.000003821 55 C : 0.033130256 0.048471904 -0.000005892 56 C : -0.047687784 -0.038549923 0.000005295 57 C : 0.056135964 0.018826521 -0.000003081 58 C : -0.064581475 -0.003947735 0.000001122 59 C : 0.058176302 -0.013686018 0.000002892 60 C : -0.052459712 0.031523120 -0.000005844 61 C : 0.000661104 0.062942594 -0.000001035 62 C : -0.002189958 0.062518912 -0.000000008 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000003210 0.0000002828 0.0001162089 Norm of the Cartesian gradient ... 0.4775517285 RMS gradient ... 0.0350157916 MAX gradient ... 0.0645814754 ------- TIMINGS ------- Total SCF gradient time .... 1.291 sec Densities .... 0.041 sec ( 3.2%) One electron gradient .... 0.088 sec ( 6.8%) RI-J Coulomb gradient .... 0.406 sec ( 31.4%) XC gradient .... 0.640 sec ( 49.6%) 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 .... 201 Current Energy .... -2360.343812261 Eh Current gradient norm .... 0.477551728 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 .... 0.928135021 Lowest eigenvalues of augmented Hessian: -0.093478936 0.010203233 0.010238000 0.011098863 0.013163245 Length of the computed step .... 0.401066339 The final length of the internal step .... 0.401066339 Converting the step to Cartesian space: Initial RMS(Int)= 0.0282890384 Transforming coordinates: Iter 0: RMS(Cart)= 0.0393516509 RMS(Int)= 0.0282822645 done Storing new coordinates .... done The predicted energy change is .... -0.054257708 Previously predicted energy change .... -0.092538509 Actually observed energy change .... -0.097342267 Ratio of predicted to observed change .... 1.051910909 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0973422671 0.0000050000 NO RMS gradient 0.0169750795 0.0001000000 NO MAX gradient 0.0345382557 0.0003000000 NO RMS step 0.0282890384 0.0020000000 NO MAX step 0.0619341566 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0328 Max(Angles) 0.66 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 8,C 0) 23.6752 -0.000524 -0.0029 23.6722 2. B(C 11,C 0) 24.9507 -0.001453 -0.0039 24.9468 3. B(C 11,C 8) 12.2122 -0.000571 -0.0011 12.2111 4. B(C 14,C 8) 20.5797 -0.001799 -0.0029 20.5768 5. B(C 14,C 0) 20.7247 -0.000644 -0.0068 20.7180 6. B(C 14,C 11) 10.9983 -0.002085 -0.0006 10.9977 7. B(C 17,C 11) 19.9580 -0.001545 -0.0052 19.9527 8. B(C 17,C 8) 24.9148 -0.000970 -0.0060 24.9087 9. B(C 17,C 14) 11.1947 0.000107 -0.0059 11.1888 10. B(C 17,C 0) 12.2119 -0.000527 -0.0042 12.2077 11. B(C 20,C 0) 1.2137 -0.032304 0.0227 1.2365 12. B(C 21,C 19) 1.2129 -0.032674 0.0242 1.2371 13. B(C 22,C 18) 1.3512 0.027577 -0.0289 1.3223 14. B(C 23,C 17) 1.2126 -0.033412 0.0244 1.2370 15. B(C 24,C 16) 1.3500 0.026796 -0.0272 1.3228 16. B(C 25,C 15) 1.2122 -0.033547 0.0251 1.2372 17. B(C 26,C 14) 1.3522 0.028625 -0.0297 1.3225 18. B(C 27,C 13) 1.2117 -0.032224 0.0250 1.2367 19. B(C 28,C 12) 1.3486 0.028409 -0.0274 1.3212 20. B(C 29,C 11) 1.2123 -0.031401 0.0243 1.2366 21. B(C 30,C 10) 1.3491 0.026787 -0.0275 1.3216 22. B(C 31,C 9) 1.3501 0.027702 -0.0285 1.3216 23. B(C 32,C 8) 1.2121 -0.033168 0.0244 1.2365 24. B(C 33,C 7) 1.3509 0.027735 -0.0289 1.3219 25. B(C 34,C 6) 1.2122 -0.033379 0.0247 1.2369 26. B(C 35,C 5) 1.3511 0.027716 -0.0291 1.3220 27. B(C 36,C 4) 1.2123 -0.034538 0.0239 1.2362 28. B(C 37,C 3) 1.3519 0.026801 -0.0304 1.3216 29. B(C 38,C 2) 1.2131 -0.033265 0.0234 1.2365 30. B(C 39,C 1) 1.3512 0.026196 -0.0297 1.3215 31. B(C 40,C 39) 1.2137 -0.032162 0.0228 1.2365 32. B(C 40,C 2) 1.3525 0.027413 -0.0310 1.3216 33. B(C 41,C 20) 1.3529 0.027785 -0.0318 1.3211 34. B(C 41,C 1) 1.2132 -0.033301 0.0233 1.2365 35. B(C 42,C 0) 1.3511 0.027317 -0.0291 1.3220 36. B(C 43,C 22) 1.2125 -0.033630 0.0247 1.2371 37. B(C 43,C 19) 1.3499 0.026282 -0.0274 1.3225 38. B(C 44,C 23) 1.3505 0.026872 -0.0283 1.3221 39. B(C 44,C 18) 1.2134 -0.031742 0.0237 1.2371 40. B(C 45,C 24) 1.2121 -0.034100 0.0252 1.2373 41. B(C 45,C 17) 1.3508 0.027603 -0.0285 1.3223 42. B(C 46,C 25) 1.3503 0.027031 -0.0273 1.3230 43. B(C 46,C 16) 1.2126 -0.032805 0.0247 1.2374 44. B(C 47,C 26) 1.2116 -0.034529 0.0254 1.2371 45. B(C 47,C 15) 1.3521 0.028548 -0.0293 1.3228 46. B(C 48,C 27) 1.3485 0.027936 -0.0272 1.3213 47. B(C 48,C 14) 1.2112 -0.032882 0.0250 1.2363 48. B(C 49,C 28) 1.2111 -0.033660 0.0257 1.2368 49. B(C 49,C 13) 1.3479 0.027667 -0.0266 1.3213 50. B(C 50,C 29) 1.3465 0.026333 -0.0254 1.3212 51. B(C 50,C 12) 1.2122 -0.031713 0.0247 1.2369 52. B(C 51,C 30) 1.2121 -0.033436 0.0246 1.2367 53. B(C 51,C 11) 1.3504 0.028129 -0.0294 1.3210 54. B(C 52,C 10) 1.2124 -0.032539 0.0244 1.2368 55. B(C 53,C 32) 1.3507 0.028234 -0.0293 1.3214 56. B(C 53,C 9) 1.2126 -0.032191 0.0242 1.2367 57. B(C 54,C 33) 1.2130 -0.032146 0.0239 1.2369 58. B(C 54,C 8) 1.3496 0.026527 -0.0279 1.3217 59. B(C 55,C 34) 1.3513 0.028177 -0.0293 1.3221 60. B(C 55,C 7) 1.2123 -0.033262 0.0246 1.2369 61. B(C 56,C 35) 1.2128 -0.032292 0.0241 1.2368 62. B(C 56,C 6) 1.3502 0.027059 -0.0281 1.3221 63. B(C 57,C 0) 16.4061 0.000597 0.0022 16.4083 64. B(C 57,C 36) 1.3540 0.028397 -0.0328 1.3212 65. B(C 57,C 5) 1.2115 -0.034445 0.0249 1.2364 66. B(C 57,C 17) 23.5703 -0.000228 -0.0035 23.5668 67. B(C 57,C 14) 24.9616 -0.001244 -0.0045 24.9571 68. B(C 57,C 11) 21.3456 -0.001252 -0.0039 21.3417 69. B(C 57,C 8) 12.2244 -0.000840 -0.0046 12.2198 70. B(C 58,C 37) 1.2136 -0.032312 0.0229 1.2365 71. B(C 58,C 4) 1.3528 0.027485 -0.0314 1.3215 72. B(C 59,C 38) 1.3531 0.027907 -0.0315 1.3215 73. B(C 59,C 3) 1.2130 -0.033403 0.0235 1.2365 74. B(C 60,C 52) 1.3513 0.028835 -0.0297 1.3216 75. B(C 60,C 31) 1.2115 -0.034195 0.0252 1.2367 76. B(C 61,C 42) 1.2121 -0.034271 0.0248 1.2369 77. B(C 61,C 21) 1.3523 0.028425 -0.0300 1.3223 78. A(C 20,C 0,C 42) 175.42 -0.003948 -0.52 174.90 79. A(C 39,C 1,C 41) 174.30 -0.000056 -0.03 174.26 80. A(C 38,C 2,C 40) 173.45 0.001571 0.27 173.72 81. A(C 37,C 3,C 59) 174.04 0.001531 0.18 174.22 82. A(C 36,C 4,C 58) 174.52 -0.001379 -0.11 174.40 83. A(C 35,C 5,C 57) 174.68 -0.001709 -0.28 174.40 84. A(C 34,C 6,C 56) 173.80 0.002759 0.15 173.95 85. A(C 33,C 7,C 55) 173.60 0.001031 0.19 173.78 86. A(C 32,C 8,C 54) 175.58 -0.005505 -0.40 175.18 87. A(C 31,C 9,C 53) 173.93 0.002052 0.02 173.95 88. A(C 30,C 10,C 52) 174.07 0.001026 0.20 174.27 89. A(C 29,C 11,C 51) 175.65 -0.008005 -0.12 175.53 90. A(C 28,C 12,C 50) 173.72 0.003720 -0.10 173.62 91. A(C 27,C 13,C 49) 173.43 0.004285 -0.15 173.29 92. A(C 26,C 14,C 48) 175.61 -0.005909 -0.31 175.30 93. A(C 25,C 15,C 47) 174.11 -0.000110 0.37 174.49 94. A(C 24,C 16,C 46) 173.88 0.000824 0.26 174.14 95. A(C 23,C 17,C 45) 175.47 -0.002989 -0.66 174.80 96. A(C 22,C 18,C 44) 173.71 0.001633 0.07 173.79 97. A(C 21,C 19,C 43) 173.78 0.002338 0.21 173.99 98. A(C 0,C 20,C 41) 174.72 -0.002611 -0.34 174.38 99. A(C 19,C 21,C 61) 173.52 0.001054 0.22 173.74 100. A(C 18,C 22,C 43) 173.59 0.002376 0.20 173.79 101. A(C 17,C 23,C 44) 174.38 -0.001183 -0.38 174.01 102. A(C 16,C 24,C 45) 174.27 0.000024 0.03 174.29 103. A(C 15,C 25,C 46) 173.79 0.000614 0.43 174.21 104. A(C 14,C 26,C 47) 174.94 -0.003375 0.02 174.96 105. A(C 13,C 27,C 48) 174.03 0.001927 -0.14 173.89 106. A(C 12,C 28,C 49) 173.01 0.004819 -0.02 172.98 107. A(C 11,C 29,C 50) 174.95 -0.002999 -0.15 174.80 108. A(C 10,C 30,C 51) 174.29 -0.001279 0.11 174.39 109. A(C 9,C 31,C 60) 173.48 0.002902 0.15 173.63 110. A(C 8,C 32,C 53) 174.73 -0.002237 -0.28 174.45 111. A(C 7,C 33,C 54) 174.50 -0.000173 -0.04 174.45 112. A(C 6,C 34,C 55) 173.31 0.002545 0.25 173.56 113. A(C 5,C 35,C 56) 174.13 0.000087 0.00 174.13 114. A(C 4,C 36,C 57) 175.01 -0.002507 -0.27 174.73 115. A(C 3,C 37,C 58) 174.05 0.000712 0.12 174.16 116. A(C 2,C 38,C 59) 173.89 0.001951 0.25 174.13 117. A(C 1,C 39,C 40) 173.85 0.000587 0.14 173.99 118. A(C 2,C 40,C 39) 174.03 0.001621 0.14 174.17 119. A(C 1,C 41,C 20) 174.45 -0.001320 -0.12 174.33 120. A(C 0,C 42,C 61) 174.62 -0.001758 -0.18 174.44 121. A(C 19,C 43,C 22) 173.48 0.002496 0.25 173.73 122. A(C 18,C 44,C 23) 174.22 0.000410 -0.06 174.15 123. A(C 17,C 45,C 24) 174.44 -0.001448 -0.19 174.25 124. A(C 16,C 46,C 25) 173.90 0.001147 0.36 174.25 125. A(C 15,C 47,C 26) 174.36 -0.001557 0.21 174.57 126. A(C 14,C 48,C 27) 174.68 -0.001398 -0.29 174.38 127. A(C 13,C 49,C 28) 173.31 0.005313 -0.09 173.22 128. A(C 12,C 50,C 29) 173.98 0.000616 -0.01 173.98 129. A(C 11,C 51,C 30) 175.04 -0.004021 0.02 175.06 130. A(C 10,C 52,C 60) 173.27 0.002173 0.25 173.52 131. A(C 9,C 53,C 32) 174.04 -0.000064 -0.01 174.03 132. A(C 8,C 54,C 33) 174.67 -0.002777 -0.11 174.56 133. A(C 7,C 55,C 34) 173.83 0.002417 0.18 174.01 134. A(C 6,C 56,C 35) 173.86 0.001750 0.07 173.93 135. A(C 5,C 57,C 36) 175.44 -0.004206 -0.47 174.97 136. A(C 4,C 58,C 37) 174.19 -0.000371 0.07 174.26 137. A(C 3,C 59,C 38) 173.51 0.001536 0.27 173.78 138. A(C 31,C 60,C 52) 173.41 0.003048 0.20 173.61 139. A(C 21,C 61,C 42) 174.15 0.000002 -0.01 174.14 140. D(C 41,C 20,C 0,C 42) 0.00 -0.000001 -0.00 0.00 141. D(C 61,C 21,C 19,C 43) -0.00 0.000000 0.00 -0.00 142. D(C 43,C 22,C 18,C 44) 0.01 0.000001 0.00 0.01 143. D(C 44,C 23,C 17,C 45) -0.01 0.000001 0.00 -0.01 144. D(C 45,C 24,C 16,C 46) 0.01 0.000001 0.00 0.01 145. D(C 46,C 25,C 15,C 47) -0.01 0.000001 0.00 -0.01 146. D(C 47,C 26,C 14,C 48) -0.00 -0.000000 -0.00 -0.00 147. D(C 48,C 27,C 13,C 49) 0.02 -0.000001 -0.00 0.02 148. D(C 49,C 28,C 12,C 50) -0.01 -0.000001 -0.00 -0.01 149. D(C 50,C 29,C 11,C 51) 0.03 -0.000001 -0.00 0.03 150. D(C 51,C 30,C 10,C 52) -0.01 -0.000000 -0.00 -0.01 151. D(C 60,C 31,C 9,C 53) 0.01 0.000001 0.00 0.01 152. D(C 53,C 32,C 8,C 54) -0.02 0.000001 0.00 -0.02 153. D(C 54,C 33,C 7,C 55) 0.02 0.000001 0.00 0.02 154. D(C 55,C 34,C 6,C 56) -0.01 0.000001 0.00 -0.01 155. D(C 56,C 35,C 5,C 57) 0.01 0.000000 0.00 0.01 156. D(C 57,C 36,C 4,C 58) 0.01 -0.000000 -0.00 0.01 157. D(C 58,C 37,C 3,C 59) -0.02 -0.000001 -0.00 -0.02 158. D(C 59,C 38,C 2,C 40) 0.04 -0.000001 -0.00 0.04 159. D(C 40,C 39,C 1,C 41) -0.01 -0.000001 -0.00 -0.01 160. D(C 2,C 40,C 39,C 1) 0.01 -0.000001 -0.00 0.01 161. D(C 39,C 40,C 2,C 38) -0.02 -0.000001 -0.00 -0.02 162. D(C 1,C 41,C 20,C 0) -0.01 -0.000001 -0.00 -0.01 163. D(C 20,C 41,C 1,C 39) 0.01 -0.000001 -0.00 0.01 164. D(C 61,C 42,C 0,C 20) -0.00 -0.000001 -0.00 -0.00 165. D(C 19,C 43,C 22,C 18) -0.01 0.000001 0.00 -0.01 166. D(C 22,C 43,C 19,C 21) 0.01 0.000000 0.00 0.01 167. D(C 18,C 44,C 23,C 17) 0.01 0.000001 0.00 0.02 168. D(C 23,C 44,C 18,C 22) -0.02 0.000001 0.00 -0.02 169. D(C 17,C 45,C 24,C 16) -0.01 0.000001 0.00 -0.01 170. D(C 24,C 45,C 17,C 23) 0.02 0.000001 0.00 0.02 171. D(C 16,C 46,C 25,C 15) 0.00 0.000001 0.00 0.00 172. D(C 25,C 46,C 16,C 24) -0.01 0.000001 0.00 -0.01 173. D(C 15,C 47,C 26,C 14) -0.01 0.000000 0.00 -0.01 174. D(C 26,C 47,C 15,C 25) 0.01 0.000000 0.00 0.01 175. D(C 14,C 48,C 27,C 13) -0.01 -0.000001 -0.00 -0.01 176. D(C 27,C 48,C 14,C 26) 0.01 -0.000001 -0.00 0.01 177. D(C 13,C 49,C 28,C 12) 0.03 -0.000001 -0.00 0.02 178. D(C 28,C 49,C 13,C 27) -0.02 -0.000001 -0.00 -0.02 179. D(C 12,C 50,C 29,C 11) -0.02 -0.000001 -0.00 -0.03 180. D(C 29,C 50,C 12,C 28) 0.02 -0.000001 -0.00 0.02 181. D(C 11,C 51,C 30,C 10) 0.01 -0.000001 -0.00 0.01 182. D(C 30,C 51,C 11,C 29) -0.02 -0.000001 -0.00 -0.02 183. D(C 60,C 52,C 10,C 30) -0.00 -0.000000 -0.00 -0.00 184. D(C 9,C 53,C 32,C 8) 0.01 0.000001 0.00 0.02 185. D(C 32,C 53,C 9,C 31) -0.01 0.000001 0.00 -0.01 186. D(C 8,C 54,C 33,C 7) -0.02 0.000001 0.00 -0.02 187. D(C 33,C 54,C 8,C 32) 0.01 0.000001 0.00 0.01 188. D(C 7,C 55,C 34,C 6) 0.02 0.000001 0.00 0.02 189. D(C 34,C 55,C 7,C 33) -0.02 0.000001 0.00 -0.02 190. D(C 6,C 56,C 35,C 5) -0.02 0.000000 0.00 -0.02 191. D(C 35,C 56,C 6,C 34) 0.02 0.000001 0.00 0.02 192. D(C 5,C 57,C 36,C 4) -0.00 -0.000000 -0.00 -0.00 193. D(C 36,C 57,C 5,C 35) -0.00 0.000000 0.00 -0.00 194. D(C 4,C 58,C 37,C 3) 0.02 -0.000001 -0.00 0.02 195. D(C 37,C 58,C 4,C 36) -0.01 -0.000000 -0.00 -0.01 196. D(C 3,C 59,C 38,C 2) -0.02 -0.000001 -0.00 -0.02 197. D(C 38,C 59,C 3,C 37) 0.02 -0.000001 -0.00 0.02 198. D(C 31,C 60,C 52,C 10) 0.00 0.000000 0.00 0.00 199. D(C 52,C 60,C 31,C 9) -0.01 0.000000 0.00 -0.01 200. D(C 21,C 61,C 42,C 0) -0.00 -0.000000 0.00 -0.00 201. D(C 42,C 61,C 21,C 19) 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 ( 0.416 %) B/P matrices and projection : 0.007 s (51.916 %) Hessian update/contruction : 0.001 s ( 5.339 %) Making the step : 0.004 s (25.257 %) Converting the step to Cartesian: 0.001 s ( 3.726 %) Storing new data : 0.000 s ( 0.275 %) Checking convergence : 0.000 s ( 0.683 %) Final printing : 0.002 s (12.171 %) Total time : 0.014 s Time for energy+gradient : 105.692 s Time for complete geometry iter : 118.556 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.375739 2.558275 0.000312 C 11.073596 6.109035 0.000227 C 8.722020 9.176682 0.000016 C 5.600409 11.309250 -0.000263 C 1.896061 12.415035 -0.000413 C -1.887623 12.420674 -0.000400 C -5.594120 11.320671 -0.000244 C -8.694652 9.156996 -0.000034 C -11.033664 6.076299 0.000192 C -12.405264 2.551890 0.000383 C -12.394445 -2.524179 0.000445 C -11.007521 -6.134807 0.000295 C -8.780014 -9.191892 -0.000027 C -5.612084 -11.396988 -0.000354 C -1.964935 -12.394330 -0.000460 C 1.906233 -12.370879 -0.000342 C 5.527204 -11.268847 -0.000113 C 8.725027 -9.090815 0.000057 C 11.099574 -6.146156 0.000202 C 12.454337 -2.525369 0.000281 C 12.065796 3.755213 0.000299 C 12.631309 -1.301111 0.000298 C 11.694896 -4.965535 0.000233 C 9.597040 -8.213566 0.000111 C 6.689166 -10.636812 -0.000050 C 3.120065 -12.131559 -0.000269 C -0.647151 -12.505462 -0.000440 C -4.459534 -11.845078 -0.000422 C -7.794987 -10.072246 -0.000149 C -10.377737 -7.198929 0.000195 C -12.038216 -3.796706 0.000420 C -12.620626 1.248075 0.000419 C -11.593901 4.974054 0.000270 C -9.591277 8.185770 0.000033 C -6.679985 10.728654 -0.000176 C -3.187020 12.177745 -0.000364 C 0.665112 12.528279 -0.000430 C 4.378845 11.813459 -0.000320 C 7.779509 9.976934 -0.000098 C 10.382815 7.235533 0.000171 C 9.629555 8.216069 0.000093 C 11.611382 4.995677 0.000275 C 12.592631 1.254250 0.000313 C 12.128804 -3.807096 0.000265 C 10.426118 -7.183805 0.000149 C 7.711906 -9.940560 0.000012 C 4.385601 -11.746067 -0.000192 C 0.589854 -12.500907 -0.000393 C -3.184126 -12.189976 -0.000451 C -6.778984 -10.777347 -0.000276 C -9.604813 -8.270309 0.000102 C -11.590119 -4.949296 0.000364 C -12.606987 -1.305931 0.000452 C -12.076102 3.743914 0.000325 C -10.338452 7.200222 0.000117 C -7.762110 9.969374 -0.000118 C -4.373070 11.827327 -0.000298 C -0.656029 12.528446 -0.000424 C 3.193883 12.166400 -0.000382 C 6.689842 10.724556 -0.000176 C -12.685370 0.013209 0.000445 C 12.676583 0.020289 0.000306 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.386757 4.834440 0.000590 1 C 6.0000 0 12.011 20.926064 11.544403 0.000429 2 C 6.0000 0 12.011 16.482228 17.341415 0.000031 3 C 6.0000 0 12.011 10.583239 21.371385 -0.000496 4 C 6.0000 0 12.011 3.583037 23.461017 -0.000781 5 C 6.0000 0 12.011 -3.567090 23.471673 -0.000757 6 C 6.0000 0 12.011 -10.571356 21.392969 -0.000462 7 C 6.0000 0 12.011 -16.430511 17.304214 -0.000065 8 C 6.0000 0 12.011 -20.850603 11.482541 0.000362 9 C 6.0000 0 12.011 -23.442552 4.822374 0.000724 10 C 6.0000 0 12.011 -23.422107 -4.770008 0.000841 11 C 6.0000 0 12.011 -20.801199 -11.593105 0.000557 12 C 6.0000 0 12.011 -16.591822 -17.370159 -0.000051 13 C 6.0000 0 12.011 -10.605301 -21.537185 -0.000669 14 C 6.0000 0 12.011 -3.713189 -23.421890 -0.000869 15 C 6.0000 0 12.011 3.602259 -23.377573 -0.000646 16 C 6.0000 0 12.011 10.444901 -21.295036 -0.000213 17 C 6.0000 0 12.011 16.487912 -17.179151 0.000108 18 C 6.0000 0 12.011 20.975155 -11.614552 0.000381 19 C 6.0000 0 12.011 23.535286 -4.772256 0.000531 20 C 6.0000 0 12.011 22.801050 7.096325 0.000565 21 C 6.0000 0 12.011 23.869715 -2.458743 0.000562 22 C 6.0000 0 12.011 22.100151 -9.383500 0.000440 23 C 6.0000 0 12.011 18.135777 -15.521391 0.000209 24 C 6.0000 0 12.011 12.640693 -20.100662 -0.000095 25 C 6.0000 0 12.011 5.896069 -22.925323 -0.000509 26 C 6.0000 0 12.011 -1.222938 -23.631898 -0.000832 27 C 6.0000 0 12.011 -8.427297 -22.383954 -0.000798 28 C 6.0000 0 12.011 -14.730390 -19.033787 -0.000282 29 C 6.0000 0 12.011 -19.611081 -13.604005 0.000368 30 C 6.0000 0 12.011 -22.748932 -7.174734 0.000793 31 C 6.0000 0 12.011 -23.849527 2.358521 0.000792 32 C 6.0000 0 12.011 -21.909297 9.399599 0.000510 33 C 6.0000 0 12.011 -18.124887 15.468863 0.000062 34 C 6.0000 0 12.011 -12.623341 20.274218 -0.000332 35 C 6.0000 0 12.011 -6.022595 23.012603 -0.000689 36 C 6.0000 0 12.011 1.256880 23.675016 -0.000813 37 C 6.0000 0 12.011 8.274819 22.324202 -0.000606 38 C 6.0000 0 12.011 14.701141 18.853672 -0.000184 39 C 6.0000 0 12.011 19.620677 13.673176 0.000322 40 C 6.0000 0 12.011 18.197222 15.526121 0.000175 41 C 6.0000 0 12.011 21.942333 9.440462 0.000519 42 C 6.0000 0 12.011 23.796623 2.370188 0.000591 43 C 6.0000 0 12.011 22.920117 -7.194369 0.000500 44 C 6.0000 0 12.011 19.702507 -13.575423 0.000282 45 C 6.0000 0 12.011 14.573391 -18.784937 0.000023 46 C 6.0000 0 12.011 8.287584 -22.196849 -0.000362 47 C 6.0000 0 12.011 1.114662 -23.623290 -0.000743 48 C 6.0000 0 12.011 -6.017125 -23.035716 -0.000852 49 C 6.0000 0 12.011 -12.810424 -20.366234 -0.000521 50 C 6.0000 0 12.011 -18.150466 -15.628619 0.000193 51 C 6.0000 0 12.011 -21.902150 -9.352814 0.000689 52 C 6.0000 0 12.011 -23.823752 -2.467852 0.000854 53 C 6.0000 0 12.011 -22.820526 7.074972 0.000614 54 C 6.0000 0 12.011 -19.536844 13.606447 0.000220 55 C 6.0000 0 12.011 -14.668263 18.839387 -0.000223 56 C 6.0000 0 12.011 -8.263905 22.350408 -0.000562 57 C 6.0000 0 12.011 -1.239716 23.675332 -0.000800 58 C 6.0000 0 12.011 6.035565 22.991164 -0.000722 59 C 6.0000 0 12.011 12.641970 20.266473 -0.000333 60 C 6.0000 0 12.011 -23.971875 0.024962 0.000841 61 C 6.0000 0 12.011 23.955270 0.038342 0.000578 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.781992713533 0.00000000 0.00000000 C 2 1 0 3.865277566343 162.66629188 0.00000000 C 3 2 1 3.780515940391 161.81225183 0.00000000 C 4 3 2 3.865870251104 162.28146425 0.00000000 C 5 4 3 3.783688145227 163.46449005 0.00000000 C 6 5 4 3.866281413938 163.38493757 0.00000000 C 7 6 5 3.780844753839 161.62078847 0.00000000 C 8 7 6 3.868031970106 162.11638525 0.00000000 C 9 8 7 3.781896666079 164.05708058 0.00000000 C 10 9 8 5.076081297881 158.61329835 0.00000000 C 11 10 9 3.867840614890 159.10919847 0.00000000 C 12 11 10 3.782533141286 164.93443940 0.00000000 C 13 12 11 3.859822224769 160.91902946 0.00000000 C 14 13 12 3.781056116844 160.45354120 0.00000000 C 15 14 13 3.871239283718 164.35882153 0.00000000 C 16 15 14 3.784957068810 163.41961890 0.00000000 C 17 16 15 3.869095610035 162.66875566 0.00000000 C 18 17 16 3.782788255205 163.14111511 0.00000000 C 19 18 17 3.865939070662 161.63156327 0.00000000 C 1 2 3 1.236416430438 5.62146027 180.00044309 C 20 19 18 1.236983186395 167.71143106 0.00000000 C 19 18 17 1.322224076979 167.87688195 0.00000000 C 18 17 16 1.236920282165 169.08721115 0.00000000 C 17 16 15 1.322734132307 168.38404501 0.00000000 C 16 15 14 1.237199246993 169.19364708 0.00000000 C 15 14 13 1.322461753370 169.52638840 0.00000000 C 14 13 12 1.236590860138 166.40464394 0.00000000 C 13 12 11 1.321098566184 167.86679227 0.00000000 C 12 11 10 1.236520787911 170.39444706 0.00000000 C 11 10 9 1.321447261571 164.48315940 0.00000000 C 10 9 8 1.321482020273 168.11475813 0.00000000 C 9 8 7 1.236450403529 169.73530545 0.00000000 C 8 7 6 1.321823259259 167.62173243 0.00000000 C 7 6 5 1.236764170503 167.93027967 0.00000000 C 6 5 4 1.321910652992 169.32510367 0.00000000 C 5 4 3 1.236147220294 168.63533171 0.00000000 C 4 3 2 1.321530881240 168.08929730 0.00000000 C 3 2 1 1.236418248916 167.80618982 0.00000000 C 2 1 21 1.321430069876 168.62201796 180.00079779 C 40 2 21 1.236467471223 173.98517035 0.00000000 C 2 1 21 1.236438023897 5.64286544 0.00000000 C 1 2 3 1.321939778836 169.30415498 0.00000000 C 23 19 24 1.237034949531 173.77475965 0.00000000 C 19 18 17 1.237035606890 5.89795114 180.00388515 C 25 17 26 1.237240331759 174.29751155 0.00000000 C 17 16 15 1.237334094331 5.75869963 179.99653622 C 27 15 28 1.237012825348 174.96853484 0.00000000 C 15 14 13 1.236198496784 5.77891353 180.00172149 C 29 13 30 1.236700406991 172.97212646 0.00000000 C 13 12 11 1.236773717082 5.74944679 179.99841929 C 31 11 10 1.236630475270 174.39415067 0.00000000 C 11 10 9 1.236650050231 9.77437951 180.00022530 C 10 9 8 1.236635597340 5.82778823 180.00009257 C 34 8 35 1.236760370236 174.45407717 0.00000000 C 8 7 6 1.236766768368 6.15167618 180.00445327 C 36 6 37 1.236733033792 174.12974242 0.00000000 C 6 5 4 1.236299739191 5.08637657 180.00137330 C 38 4 39 1.236407290669 174.15744395 0.00000000 C 4 3 2 1.236419339173 6.11716334 180.00466698 C 32 10 54 1.236561942932 173.62190326 0.00000000 C 43 1 21 1.236812721590 174.44885136 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.146930469064 0.00000000 0.00000000 C 2 1 0 7.304316031977 162.66629188 0.00000000 C 3 2 1 7.144139772262 161.81225183 0.00000000 C 4 3 2 7.305436043859 162.28146425 0.00000000 C 5 4 3 7.150134370644 163.46449005 0.00000000 C 6 5 4 7.306213029012 163.38493757 0.00000000 C 7 6 5 7.144761139629 161.62078847 0.00000000 C 8 7 6 7.309521100752 162.11638525 0.00000000 C 9 8 7 7.146748965679 164.05708058 0.00000000 C 10 9 8 9.592403486515 158.61329835 0.00000000 C 11 10 9 7.309159491799 159.10919847 0.00000000 C 12 11 10 7.147951729511 164.93443940 0.00000000 C 13 12 11 7.294006930437 160.91902946 0.00000000 C 14 13 12 7.145160557823 160.45354120 0.00000000 C 15 14 13 7.315582045104 164.35882153 0.00000000 C 16 15 14 7.152532288700 163.41961890 0.00000000 C 17 16 15 7.311531088924 162.66875566 0.00000000 C 18 17 16 7.148433824951 163.14111511 0.00000000 C 19 18 17 7.305566093978 161.63156327 0.00000000 C 1 2 3 2.336488441007 5.62146027 180.00044309 C 20 19 18 2.337559454553 167.71143106 0.00000000 C 19 18 17 2.498641393167 167.87688195 0.00000000 C 18 17 16 2.337440582784 169.08721115 0.00000000 C 17 16 15 2.499605258051 168.38404501 0.00000000 C 16 15 14 2.337967749910 169.19364708 0.00000000 C 15 14 13 2.499090536454 169.52638840 0.00000000 C 14 13 12 2.336818065371 166.40464394 0.00000000 C 13 12 11 2.496514486004 167.86679227 0.00000000 C 12 11 10 2.336685648053 170.39444706 0.00000000 C 11 10 9 2.497173424790 164.48315940 0.00000000 C 10 9 8 2.497239109216 168.11475813 0.00000000 C 9 8 7 2.336552640846 169.73530545 0.00000000 C 8 7 6 2.497883957446 167.62173243 0.00000000 C 7 6 5 2.337145574497 167.93027967 0.00000000 C 6 5 4 2.498049107667 169.32510367 0.00000000 C 5 4 3 2.335979707564 168.63533171 0.00000000 C 4 3 2 2.497331443064 168.08929730 0.00000000 C 3 2 1 2.336491877434 167.80618982 0.00000000 C 2 1 21 2.497140937195 168.62201796 180.00079779 C 40 2 21 2.336584894113 173.98517035 0.00000000 C 2 1 21 2.336529246732 5.64286544 0.00000000 C 1 2 3 2.498104147536 169.30415498 0.00000000 C 23 19 24 2.337657272702 173.77475965 0.00000000 C 19 18 17 2.337658514931 5.89795114 180.00388515 C 25 17 26 2.338045388867 174.29751155 0.00000000 C 17 16 15 2.338222574450 5.75869963 179.99653622 C 27 15 28 2.337615464056 174.96853484 0.00000000 C 15 14 13 2.336076606087 5.77891353 180.00172149 C 29 13 30 2.337025078922 172.97212646 0.00000000 C 13 12 11 2.337163614917 5.74944679 179.99841929 C 31 11 10 2.336892927121 174.39415067 0.00000000 C 11 10 9 2.336929918437 9.77437951 180.00022530 C 10 9 8 2.336902606431 5.82778823 180.00009257 C 34 8 35 2.337138393033 174.45407717 0.00000000 C 8 7 6 2.337150483750 6.15167618 180.00445327 C 36 6 37 2.337086734640 174.12974242 0.00000000 C 6 5 4 2.336267926509 5.08637657 180.00137330 C 38 4 39 2.336471169348 174.15744395 0.00000000 C 4 3 2 2.336493937722 6.11716334 180.00466698 C 32 10 54 2.336763419771 173.62190326 0.00000000 C 43 1 21 2.337237322756 174.44885136 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 ... 28129 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69471 la=0 lb=0: 7917 shell pairs la=1 lb=0: 11344 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 = 47.86 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= 3926.255057267206 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.603e-09 Time for diagonalization ... 0.175 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 2.853e-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 ... 0.207 sec Total time needed ... 0.403 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 ... 375886 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 3.4 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 (C62a.en.tmp) **** Finished Guess after 11.4 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 -2360.3250039779277358 0.00e+00 2.63e-02 5.48e-02 2.71e-02 0.700 1.7 Warning: op=0 Small HOMO/LUMO gap ( 0.039) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3410448600479867 -1.60e-02 2.23e-02 4.76e-02 1.93e-02 0.700 2.7 ***Turning on AO-DIIS*** 3 -2360.3543911073520576 -1.33e-02 1.80e-02 4.23e-02 1.36e-02 0.700 1.8 4 -2360.3635170440184083 -9.13e-03 4.43e-02 1.07e-01 9.53e-03 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.3844504467397201 -2.09e-02 1.08e-03 3.32e-03 3.02e-04 2.5 *** Restarting incremental Fock matrix formation *** 6 -2360.3847462756493769 -2.96e-04 6.94e-04 1.07e-03 1.64e-03 1.4 7 -2360.3851784530661462 -4.32e-04 1.63e-03 4.48e-03 9.26e-04 1.4 8 -2360.3853115346919367 -1.33e-04 6.77e-04 1.68e-03 6.33e-04 1.5 9 -2360.3852443025789398 6.72e-05 7.81e-04 2.18e-03 1.01e-03 1.6 10 -2360.3853564664723308 -1.12e-04 1.56e-04 8.31e-04 1.19e-04 1.6 11 -2360.3853420508985437 1.44e-05 1.35e-04 5.31e-04 2.37e-04 2.0 12 -2360.3853600032762188 -1.80e-05 3.89e-05 1.74e-04 2.06e-05 2.5 13 -2360.3853592764817222 7.27e-07 2.38e-05 1.24e-04 5.36e-05 2.1 14 -2360.3853601327136857 -8.56e-07 1.13e-05 4.56e-05 9.71e-06 2.1 15 -2360.3853600891143287 4.36e-08 7.31e-06 3.05e-05 2.51e-05 2.0 16 -2360.3853601849386905 -9.58e-08 8.96e-06 2.83e-05 3.43e-06 2.1 17 -2360.3853601417595200 4.32e-08 3.68e-06 1.29e-05 6.91e-06 2.1 18 -2360.3853601836653979 -4.19e-08 1.29e-05 3.64e-05 1.12e-06 2.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62a.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.38536013417433 Eh -64229.35101 eV Components: Nuclear Repulsion : 3926.25505726720621 Eh 106838.83169 eV Electronic Energy : -6286.64041740138055 Eh -171068.18270 eV One Electron Energy: -10973.78673745278320 Eh -298611.91826 eV Two Electron Energy: 4687.14632005140265 Eh 127543.73557 eV Virial components: Potential Energy : -4710.93742740613834 Eh -128191.12451 eV Kinetic Energy : 2350.55206727196401 Eh 63961.77350 eV Virial Ratio : 2.00418339716832 DFT components: N(Alpha) : 186.000018265850 electrons N(Beta) : 186.000018265850 electrons N(Total) : 372.000036531700 electrons E(X) : -321.818509108099 Eh E(C) : -12.121275847531 Eh E(XC) : -333.939784955630 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.1906e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.6368e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.2912e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0199e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1181e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.2513e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 47 sec Finished LeanSCF after 48.0 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 ... C62a.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, -0.0001, -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: 68.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023608068 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003218943 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.405749258610 ------------------------- -------------------- ************************************************************ * 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 : 0.000017825 0.000003709 0.000000002 2 C : 0.000016869 0.000009238 0.000000002 3 C : 0.000013981 0.000014636 0.000000001 4 C : 0.000008374 0.000017843 -0.000000002 5 C : 0.000002657 0.000018213 -0.000000003 6 C : -0.000002636 0.000018347 -0.000000002 7 C : -0.000008747 0.000018441 -0.000000001 8 C : -0.000013895 0.000014147 -0.000000000 9 C : -0.000015476 0.000008785 0.000000001 10 C : -0.000019772 0.000004362 0.000000002 11 C : -0.000018939 -0.000004408 0.000000003 12 C : -0.000014856 -0.000007929 0.000000003 13 C : -0.000014919 -0.000014942 -0.000000000 14 C : -0.000008999 -0.000019681 -0.000000004 15 C : -0.000002056 -0.000017347 -0.000000004 16 C : 0.000002574 -0.000018144 -0.000000002 17 C : 0.000008387 -0.000017252 0.000000001 18 C : 0.000012635 -0.000013849 0.000000000 19 C : 0.000017676 -0.000010101 0.000000001 20 C : 0.000020026 -0.000004015 0.000000001 21 C : 0.000017571 0.000005572 0.000000002 22 C : 0.000020041 -0.000001687 0.000000001 23 C : 0.000018843 -0.000008353 0.000000001 24 C : 0.000014485 -0.000012838 0.000000001 25 C : 0.000009825 -0.000016255 0.000000001 26 C : 0.000004637 -0.000018274 -0.000000001 27 C : -0.000000688 -0.000017312 -0.000000003 28 C : -0.000006188 -0.000019293 -0.000000004 29 C : -0.000013823 -0.000017378 -0.000000001 30 C : -0.000014932 -0.000009869 0.000000002 31 C : -0.000017333 -0.000005742 0.000000003 32 C : -0.000020744 0.000002328 0.000000002 33 C : -0.000016899 0.000007482 0.000000002 34 C : -0.000014402 0.000012166 -0.000000001 35 C : -0.000010972 0.000017508 -0.000000000 36 C : -0.000004435 0.000018792 -0.000000002 37 C : 0.000000778 0.000017924 -0.000000003 38 C : 0.000006511 0.000018265 -0.000000002 39 C : 0.000012174 0.000016035 -0.000000001 40 C : 0.000016276 0.000011079 0.000000002 41 C : 0.000015121 0.000012980 0.000000001 42 C : 0.000017354 0.000007228 0.000000002 43 C : 0.000018564 0.000002171 0.000000001 44 C : 0.000019737 -0.000006134 0.000000001 45 C : 0.000015978 -0.000011680 0.000000000 46 C : 0.000011435 -0.000015040 0.000000001 47 C : 0.000006392 -0.000017985 -0.000000000 48 C : 0.000001027 -0.000017719 -0.000000002 49 C : -0.000004054 -0.000018327 -0.000000004 50 C : -0.000011539 -0.000019051 -0.000000004 51 C : -0.000015327 -0.000012195 0.000000002 52 C : -0.000015689 -0.000006932 0.000000003 53 C : -0.000020450 -0.000002337 0.000000003 54 C : -0.000018396 0.000006265 0.000000001 55 C : -0.000014994 0.000010251 0.000000000 56 C : -0.000012492 0.000016009 -0.000000001 57 C : -0.000006715 0.000018846 -0.000000001 58 C : -0.000000727 0.000017868 -0.000000003 59 C : 0.000004382 0.000018411 -0.000000003 60 C : 0.000010528 0.000017140 -0.000000001 61 C : -0.000020977 -0.000000176 0.000000003 62 C : 0.000019407 0.000000206 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 ... 0.0001528117 RMS gradient ... 0.0000112047 MAX gradient ... 0.0000209768 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.005062998 0.021582147 0.000000060 2 C : 0.010224667 -0.018988883 0.000000420 3 C : -0.015564840 0.015107244 0.000000415 4 C : 0.019598218 -0.009479150 0.000000137 5 C : -0.021780866 0.003091593 -0.000000123 6 C : 0.022027240 0.003014020 -0.000000223 7 C : -0.019478266 -0.009399070 0.000000234 8 C : 0.015129218 0.015252166 0.000000110 9 C : -0.010116892 -0.019323648 0.000000723 10 C : 0.004695786 0.020837577 -0.000000075 11 C : -0.004645140 0.020843813 0.000000075 12 C : 0.010752671 -0.018358114 -0.000000483 13 C : -0.014707252 0.014905480 0.000001268 14 C : 0.019247220 -0.008927294 0.000000007 15 C : -0.022794087 0.003456006 -0.000000312 16 C : 0.021208532 0.003007421 0.000000250 17 C : -0.019108343 -0.009395421 -0.000000385 18 C : 0.015657656 0.015055293 -0.000000080 19 C : -0.010435058 -0.018474997 0.000000301 20 C : 0.004088981 0.021070618 -0.000000154 21 C : 0.006367467 -0.020131340 0.000000007 22 C : -0.001495114 -0.021211483 0.000000025 23 C : 0.008651475 0.019459745 -0.000000034 24 C : -0.014004854 -0.016053902 0.000000068 25 C : 0.018343396 0.011047857 0.000000309 26 C : -0.020823131 -0.005487349 -0.000001027 27 C : 0.021457754 -0.000864035 0.000000128 28 C : -0.020052599 0.006417534 0.000000008 29 C : 0.016207891 -0.013326223 -0.000000889 30 C : -0.011396564 0.017856980 0.000000038 31 C : 0.006680287 -0.020373532 -0.000000088 32 C : -0.002446703 -0.021394634 0.000000205 33 C : 0.008866507 0.019542901 -0.000000131 34 C : -0.013596480 -0.016530388 0.000000142 35 C : 0.017984236 0.011584510 -0.000000070 36 C : -0.020906845 -0.004787405 -0.000000356 37 C : 0.021745313 -0.001141773 -0.000000129 38 C : -0.020472605 0.007236028 0.000000246 39 C : 0.016943537 -0.013232096 -0.000000338 40 C : -0.011943188 0.017724666 -0.000000571 41 C : 0.013779309 -0.016538929 0.000000269 42 C : -0.008254985 0.019536739 -0.000000058 43 C : 0.002564847 -0.021267590 -0.000000092 44 C : -0.006195576 -0.020474681 0.000000140 45 C : 0.012361051 0.016933500 -0.000000391 46 C : -0.016521829 -0.012899525 0.000000042 47 C : 0.020171879 0.007111280 0.000001104 48 C : -0.021743484 -0.001323268 -0.000000016 49 C : 0.021012234 -0.004501473 0.000000175 50 C : -0.018018387 0.010911418 -0.000000217 51 C : 0.012817313 -0.016481925 -0.000000168 52 C : -0.008387741 0.019383023 0.000000509 53 C : 0.002179560 -0.021204277 -0.000000214 54 C : -0.006958364 -0.019965698 -0.000000114 55 C : 0.011768474 0.017519528 -0.000000729 56 C : -0.016751572 -0.013308472 -0.000000199 57 C : 0.020334999 0.007280420 0.000000395 58 C : -0.021414909 -0.001373620 0.000000354 59 C : 0.020932588 -0.005006568 -0.000000095 60 C : -0.018262058 0.011393793 -0.000000264 61 C : -0.000132522 0.021469925 -0.000000041 62 C : -0.000327054 0.021593542 -0.000000097 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000002148 -0.0000000135 -0.0001607102 Norm of the Cartesian gradient ... 0.1688888116 RMS gradient ... 0.0123835285 MAX gradient ... 0.0227940868 ------- TIMINGS ------- Total SCF gradient time .... 1.276 sec Densities .... 0.040 sec ( 3.1%) One electron gradient .... 0.088 sec ( 6.9%) RI-J Coulomb gradient .... 0.402 sec ( 31.5%) XC gradient .... 0.631 sec ( 49.5%) 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 .... 201 Current Energy .... -2360.405749259 Eh Current gradient norm .... 0.168888812 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 .... 0.974691295 Lowest eigenvalues of augmented Hessian: -0.018732401 0.010203244 0.010237992 0.011098871 0.013149767 Length of the computed step .... 0.229359895 The final length of the internal step .... 0.229359895 Converting the step to Cartesian space: Initial RMS(Int)= 0.0161777996 Transforming coordinates: Iter 0: RMS(Cart)= 0.0348422013 RMS(Int)= 0.0161708540 done Storing new coordinates .... done The predicted energy change is .... -0.009858919 Previously predicted energy change .... -0.054257708 Actually observed energy change .... -0.061936997 Ratio of predicted to observed change .... 1.141533609 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0619369973 0.0000050000 NO RMS gradient 0.0059638252 0.0001000000 NO MAX gradient 0.0115103253 0.0003000000 NO RMS step 0.0161777996 0.0020000000 NO MAX step 0.0337375985 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0179 Max(Angles) 0.64 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 8,C 0) 23.6723 -0.000094 -0.0021 23.6702 2. B(C 11,C 0) 24.9469 -0.000292 -0.0035 24.9434 3. B(C 11,C 8) 12.2111 -0.000157 -0.0010 12.2102 4. B(C 14,C 8) 20.5768 -0.000435 -0.0022 20.5746 5. B(C 14,C 0) 20.7180 0.000398 -0.0107 20.7073 6. B(C 14,C 11) 10.9977 -0.000739 0.0020 10.9997 7. B(C 17,C 11) 19.9527 -0.000007 -0.0081 19.9446 8. B(C 17,C 8) 24.9088 0.000146 -0.0083 24.9005 9. B(C 17,C 14) 11.1888 0.000794 -0.0130 11.1758 10. B(C 17,C 0) 12.2077 0.000025 -0.0038 12.2039 11. B(C 20,C 0) 1.2364 -0.010830 0.0118 1.2482 12. B(C 21,C 19) 1.2370 -0.010097 0.0118 1.2488 13. B(C 22,C 18) 1.3222 0.011324 -0.0177 1.3045 14. B(C 23,C 17) 1.2369 -0.010182 0.0119 1.2488 15. B(C 24,C 16) 1.3227 0.011238 -0.0175 1.3052 16. B(C 25,C 15) 1.2372 -0.010256 0.0120 1.2492 17. B(C 26,C 14) 1.3225 0.010962 -0.0177 1.3048 18. B(C 27,C 13) 1.2366 -0.009828 0.0121 1.2487 19. B(C 28,C 12) 1.3211 0.011312 -0.0167 1.3044 20. B(C 29,C 11) 1.2365 -0.009944 0.0120 1.2485 21. B(C 30,C 10) 1.3214 0.011216 -0.0171 1.3044 22. B(C 31,C 9) 1.3215 0.011247 -0.0172 1.3043 23. B(C 32,C 8) 1.2365 -0.010425 0.0121 1.2486 24. B(C 33,C 7) 1.3218 0.011373 -0.0176 1.3042 25. B(C 34,C 6) 1.2368 -0.010155 0.0120 1.2488 26. B(C 35,C 5) 1.3219 0.011365 -0.0177 1.3042 27. B(C 36,C 4) 1.2361 -0.011362 0.0123 1.2485 28. B(C 37,C 3) 1.3215 0.010848 -0.0177 1.3038 29. B(C 38,C 2) 1.2364 -0.010929 0.0120 1.2485 30. B(C 39,C 1) 1.3214 0.010649 -0.0174 1.3041 31. B(C 40,C 39) 1.2365 -0.010754 0.0118 1.2483 32. B(C 40,C 2) 1.3215 0.010796 -0.0177 1.3038 33. B(C 41,C 20) 1.3211 0.010299 -0.0173 1.3037 34. B(C 41,C 1) 1.2364 -0.010939 0.0120 1.2484 35. B(C 42,C 0) 1.3219 0.011063 -0.0176 1.3044 36. B(C 43,C 22) 1.2370 -0.010017 0.0119 1.2489 37. B(C 43,C 19) 1.3224 0.011402 -0.0176 1.3049 38. B(C 44,C 23) 1.3220 0.011112 -0.0174 1.3046 39. B(C 44,C 18) 1.2370 -0.009904 0.0116 1.2487 40. B(C 45,C 24) 1.2372 -0.010168 0.0120 1.2492 41. B(C 45,C 17) 1.3223 0.010869 -0.0173 1.3050 42. B(C 46,C 25) 1.3229 0.011299 -0.0176 1.3053 43. B(C 46,C 16) 1.2373 -0.010105 0.0119 1.2492 44. B(C 47,C 26) 1.2370 -0.010569 0.0123 1.2493 45. B(C 47,C 15) 1.3228 0.011207 -0.0179 1.3049 46. B(C 48,C 27) 1.3212 0.011274 -0.0167 1.3045 47. B(C 48,C 14) 1.2362 -0.010227 0.0123 1.2485 48. B(C 49,C 28) 1.2367 -0.009707 0.0122 1.2489 49. B(C 49,C 13) 1.3212 0.011411 -0.0167 1.3045 50. B(C 50,C 29) 1.3211 0.011257 -0.0164 1.3047 51. B(C 50,C 12) 1.2368 -0.009655 0.0120 1.2488 52. B(C 51,C 30) 1.2366 -0.010242 0.0121 1.2487 53. B(C 51,C 11) 1.3209 0.010900 -0.0171 1.3039 54. B(C 52,C 10) 1.2367 -0.010177 0.0121 1.2487 55. B(C 53,C 32) 1.3213 0.011044 -0.0172 1.3041 56. B(C 53,C 9) 1.2366 -0.010137 0.0120 1.2486 57. B(C 54,C 33) 1.2368 -0.010041 0.0118 1.2486 58. B(C 54,C 8) 1.3216 0.011096 -0.0172 1.3044 59. B(C 55,C 34) 1.3219 0.011269 -0.0175 1.3044 60. B(C 55,C 7) 1.2368 -0.010150 0.0120 1.2488 61. B(C 56,C 35) 1.2367 -0.010119 0.0119 1.2486 62. B(C 56,C 6) 1.3220 0.011510 -0.0176 1.3044 63. B(C 57,C 0) 16.4083 -0.000068 0.0039 16.4121 64. B(C 57,C 36) 1.3211 0.010441 -0.0178 1.3034 65. B(C 57,C 5) 1.2363 -0.010878 0.0124 1.2487 66. B(C 57,C 17) 23.5669 0.000117 -0.0039 23.5630 67. B(C 57,C 14) 24.9571 -0.000089 -0.0054 24.9517 68. B(C 57,C 11) 21.3418 -0.000250 -0.0033 21.3385 69. B(C 57,C 8) 12.2199 -0.000037 -0.0045 12.2154 70. B(C 58,C 37) 1.2364 -0.010897 0.0119 1.2483 71. B(C 58,C 4) 1.3214 0.010654 -0.0177 1.3037 72. B(C 59,C 38) 1.3215 0.010597 -0.0176 1.3039 73. B(C 59,C 3) 1.2364 -0.010956 0.0121 1.2485 74. B(C 60,C 52) 1.3215 0.011165 -0.0173 1.3042 75. B(C 60,C 31) 1.2366 -0.010332 0.0123 1.2488 76. B(C 61,C 42) 1.2368 -0.010405 0.0121 1.2489 77. B(C 61,C 21) 1.3222 0.011199 -0.0178 1.3044 78. A(C 20,C 0,C 42) 174.93 0.000720 -0.50 174.43 79. A(C 39,C 1,C 41) 174.26 0.000226 -0.04 174.22 80. A(C 38,C 2,C 40) 173.71 -0.000227 0.23 173.93 81. A(C 37,C 3,C 59) 174.21 0.000130 0.13 174.34 82. A(C 36,C 4,C 58) 174.41 0.000153 -0.12 174.29 83. A(C 35,C 5,C 57) 174.41 0.000127 -0.22 174.19 84. A(C 34,C 6,C 56) 173.94 -0.000308 0.20 174.14 85. A(C 33,C 7,C 55) 173.77 -0.000403 0.18 173.95 86. A(C 32,C 8,C 54) 175.20 0.000763 -0.49 174.71 87. A(C 31,C 9,C 53) 173.94 0.000029 0.09 174.04 88. A(C 30,C 10,C 52) 174.26 -0.000207 0.15 174.40 89. A(C 29,C 11,C 51) 175.55 0.000095 -0.41 175.14 90. A(C 28,C 12,C 50) 173.62 0.000068 0.10 173.72 91. A(C 27,C 13,C 49) 173.28 0.000309 0.10 173.38 92. A(C 26,C 14,C 48) 175.31 0.001307 -0.50 174.80 93. A(C 25,C 15,C 47) 174.49 -0.001214 0.27 174.76 94. A(C 24,C 16,C 46) 174.14 -0.001062 0.25 174.39 95. A(C 23,C 17,C 45) 174.82 0.002223 -0.64 174.18 96. A(C 22,C 18,C 44) 173.77 -0.000007 0.11 173.89 97. A(C 21,C 19,C 43) 173.97 -0.000539 0.23 174.21 98. A(C 0,C 20,C 41) 174.40 0.000346 -0.30 174.10 99. A(C 19,C 21,C 61) 173.74 -0.000851 0.24 173.97 100. A(C 18,C 22,C 43) 173.77 -0.000382 0.23 174.01 101. A(C 17,C 23,C 44) 174.01 0.001129 -0.31 173.70 102. A(C 16,C 24,C 45) 174.30 -0.000301 0.04 174.34 103. A(C 15,C 25,C 46) 174.21 -0.001573 0.37 174.58 104. A(C 14,C 26,C 47) 174.97 0.000321 -0.18 174.79 105. A(C 13,C 27,C 48) 173.89 0.000605 -0.03 173.86 106. A(C 12,C 28,C 49) 172.97 -0.000350 0.26 173.23 107. A(C 11,C 29,C 50) 174.81 0.000370 -0.26 174.55 108. A(C 10,C 30,C 51) 174.39 -0.000083 -0.01 174.38 109. A(C 9,C 31,C 60) 173.62 -0.000326 0.23 173.86 110. A(C 8,C 32,C 53) 174.46 0.000519 -0.28 174.19 111. A(C 7,C 33,C 54) 174.45 0.000276 -0.07 174.38 112. A(C 6,C 34,C 55) 173.54 -0.000645 0.30 173.84 113. A(C 5,C 35,C 56) 174.13 -0.000305 0.04 174.17 114. A(C 4,C 36,C 57) 174.75 0.000428 -0.29 174.46 115. A(C 3,C 37,C 58) 174.16 0.000064 0.08 174.24 116. A(C 2,C 38,C 59) 174.12 0.000021 0.20 174.32 117. A(C 1,C 39,C 40) 173.99 -0.000066 0.11 174.09 118. A(C 2,C 40,C 39) 174.16 0.000155 0.12 174.27 119. A(C 1,C 41,C 20) 174.34 0.000226 -0.13 174.20 120. A(C 0,C 42,C 61) 174.45 0.000112 -0.19 174.26 121. A(C 19,C 43,C 22) 173.72 -0.000617 0.28 174.00 122. A(C 18,C 44,C 23) 174.15 0.000521 -0.05 174.09 123. A(C 17,C 45,C 24) 174.26 0.000579 -0.20 174.06 124. A(C 16,C 46,C 25) 174.25 -0.001415 0.34 174.59 125. A(C 15,C 47,C 26) 174.57 -0.000640 0.08 174.65 126. A(C 14,C 48,C 27) 174.38 0.001135 -0.30 174.08 127. A(C 13,C 49,C 28) 173.21 0.000016 0.20 173.41 128. A(C 12,C 50,C 29) 173.98 -0.000102 0.03 174.01 129. A(C 11,C 51,C 30) 175.07 0.000175 -0.20 174.87 130. A(C 10,C 52,C 60) 173.50 -0.000624 0.29 173.79 131. A(C 9,C 53,C 32) 174.03 -0.000031 0.01 174.04 132. A(C 8,C 54,C 33) 174.57 0.000321 -0.20 174.37 133. A(C 7,C 55,C 34) 174.00 -0.000265 0.20 174.20 134. A(C 6,C 56,C 35) 173.92 -0.000309 0.13 174.06 135. A(C 5,C 57,C 36) 174.99 0.000472 -0.45 174.54 136. A(C 4,C 58,C 37) 174.26 -0.000028 0.03 174.29 137. A(C 3,C 59,C 38) 173.77 -0.000229 0.23 174.00 138. A(C 31,C 60,C 52) 173.60 -0.000484 0.28 173.88 139. A(C 21,C 61,C 42) 174.15 -0.000348 0.02 174.17 140. D(C 41,C 20,C 0,C 42) 0.00 0.000000 -0.00 0.00 141. D(C 61,C 21,C 19,C 43) -0.00 -0.000000 0.00 -0.00 142. D(C 43,C 22,C 18,C 44) 0.01 -0.000000 0.00 0.01 143. D(C 44,C 23,C 17,C 45) -0.01 -0.000000 0.00 -0.01 144. D(C 45,C 24,C 16,C 46) 0.01 -0.000000 0.00 0.01 145. D(C 46,C 25,C 15,C 47) -0.01 -0.000001 0.00 -0.01 146. D(C 47,C 26,C 14,C 48) -0.00 -0.000000 0.00 0.00 147. D(C 48,C 27,C 13,C 49) 0.02 0.000000 -0.00 0.02 148. D(C 49,C 28,C 12,C 50) -0.01 0.000001 -0.00 -0.01 149. D(C 50,C 29,C 11,C 51) 0.03 0.000001 -0.00 0.03 150. D(C 51,C 30,C 10,C 52) -0.01 0.000000 -0.00 -0.01 151. D(C 60,C 31,C 9,C 53) 0.01 -0.000000 0.00 0.01 152. D(C 53,C 32,C 8,C 54) -0.02 -0.000000 0.00 -0.02 153. D(C 54,C 33,C 7,C 55) 0.02 -0.000000 0.00 0.02 154. D(C 55,C 34,C 6,C 56) -0.01 -0.000000 0.00 -0.01 155. D(C 56,C 35,C 5,C 57) 0.01 -0.000000 0.00 0.01 156. D(C 57,C 36,C 4,C 58) 0.01 0.000000 -0.00 0.01 157. D(C 58,C 37,C 3,C 59) -0.02 0.000000 -0.00 -0.02 158. D(C 59,C 38,C 2,C 40) 0.04 0.000001 -0.00 0.04 159. D(C 40,C 39,C 1,C 41) -0.01 0.000000 -0.00 -0.01 160. D(C 2,C 40,C 39,C 1) 0.01 0.000000 -0.00 0.01 161. D(C 39,C 40,C 2,C 38) -0.02 0.000000 -0.00 -0.02 162. D(C 1,C 41,C 20,C 0) -0.01 0.000000 -0.00 -0.01 163. D(C 20,C 41,C 1,C 39) 0.01 0.000000 -0.00 0.01 164. D(C 61,C 42,C 0,C 20) -0.00 -0.000000 -0.00 -0.00 165. D(C 19,C 43,C 22,C 18) -0.01 -0.000000 0.00 -0.01 166. D(C 22,C 43,C 19,C 21) 0.01 -0.000000 0.00 0.01 167. D(C 18,C 44,C 23,C 17) 0.02 -0.000000 0.00 0.02 168. D(C 23,C 44,C 18,C 22) -0.02 -0.000000 0.00 -0.02 169. D(C 17,C 45,C 24,C 16) -0.01 -0.000000 0.00 -0.01 170. D(C 24,C 45,C 17,C 23) 0.02 -0.000000 0.00 0.02 171. D(C 16,C 46,C 25,C 15) 0.00 -0.000001 0.00 0.00 172. D(C 25,C 46,C 16,C 24) -0.01 -0.000001 0.00 -0.01 173. D(C 15,C 47,C 26,C 14) -0.01 -0.000000 0.00 -0.01 174. D(C 26,C 47,C 15,C 25) 0.01 -0.000000 0.00 0.01 175. D(C 14,C 48,C 27,C 13) -0.01 0.000000 -0.00 -0.01 176. D(C 27,C 48,C 14,C 26) 0.01 -0.000000 -0.00 0.01 177. D(C 13,C 49,C 28,C 12) 0.02 0.000001 -0.00 0.02 178. D(C 28,C 49,C 13,C 27) -0.02 0.000001 -0.00 -0.02 179. D(C 12,C 50,C 29,C 11) -0.03 0.000001 -0.00 -0.03 180. D(C 29,C 50,C 12,C 28) 0.02 0.000001 -0.00 0.02 181. D(C 11,C 51,C 30,C 10) 0.01 0.000000 -0.00 0.01 182. D(C 30,C 51,C 11,C 29) -0.02 0.000000 -0.00 -0.02 183. D(C 60,C 52,C 10,C 30) -0.00 0.000000 -0.00 -0.00 184. D(C 9,C 53,C 32,C 8) 0.02 -0.000000 0.00 0.02 185. D(C 32,C 53,C 9,C 31) -0.01 -0.000000 0.00 -0.01 186. D(C 8,C 54,C 33,C 7) -0.02 -0.000000 0.00 -0.02 187. D(C 33,C 54,C 8,C 32) 0.01 -0.000000 0.00 0.01 188. D(C 7,C 55,C 34,C 6) 0.02 -0.000000 0.00 0.02 189. D(C 34,C 55,C 7,C 33) -0.02 -0.000000 0.00 -0.02 190. D(C 6,C 56,C 35,C 5) -0.02 -0.000000 0.00 -0.02 191. D(C 35,C 56,C 6,C 34) 0.02 -0.000000 0.00 0.02 192. D(C 5,C 57,C 36,C 4) -0.00 -0.000000 0.00 -0.00 193. D(C 36,C 57,C 5,C 35) -0.00 -0.000000 0.00 -0.00 194. D(C 4,C 58,C 37,C 3) 0.02 0.000000 -0.00 0.02 195. D(C 37,C 58,C 4,C 36) -0.01 0.000000 -0.00 -0.01 196. D(C 3,C 59,C 38,C 2) -0.02 0.000001 -0.00 -0.03 197. D(C 38,C 59,C 3,C 37) 0.02 0.000001 -0.00 0.02 198. D(C 31,C 60,C 52,C 10) 0.00 0.000000 0.00 0.00 199. D(C 52,C 60,C 31,C 9) -0.01 -0.000000 0.00 -0.00 200. D(C 21,C 61,C 42,C 0) -0.00 -0.000000 -0.00 -0.00 201. D(C 42,C 61,C 21,C 19) 0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.186 %) Internal coordinates : 0.000 s ( 0.378 %) B/P matrices and projection : 0.009 s (58.219 %) Hessian update/contruction : 0.001 s ( 4.462 %) Making the step : 0.004 s (22.311 %) Converting the step to Cartesian: 0.000 s ( 2.853 %) Storing new data : 0.000 s ( 0.235 %) Checking convergence : 0.000 s ( 0.600 %) Final printing : 0.002 s (10.756 %) Total time : 0.016 s Time for energy+gradient : 110.941 s Time for complete geometry iter : 123.375 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.381126 2.551299 -0.000034 C 11.055892 6.099292 0.000031 C 8.693579 9.130119 0.000049 C 5.569229 11.271725 -0.000008 C 1.896767 12.403165 -0.000025 C -1.892281 12.414407 -0.000016 C -5.567878 11.291053 -0.000000 C -8.678406 9.128529 -0.000020 C -11.024198 6.082543 -0.000039 C -12.371380 2.542088 -0.000014 C -12.353994 -2.527008 0.000054 C -11.003724 -6.127625 0.000092 C -8.759661 -9.181059 0.000028 C -5.608946 -11.375834 -0.000051 C -1.958761 -12.387274 -0.000049 C 1.888747 -12.323417 0.000032 C 5.517970 -11.221613 0.000095 C 8.719620 -9.090374 0.000033 C 11.077605 -6.125822 -0.000033 C 12.414436 -2.521754 -0.000087 C 12.066191 3.759154 -0.000009 C 12.600335 -1.286830 -0.000086 C 11.656573 -4.956822 -0.000060 C 9.597579 -8.202273 0.000014 C 6.671553 -10.610955 0.000082 C 3.113023 -12.074804 0.000062 C -0.657617 -12.485074 -0.000026 C -4.447667 -11.834708 -0.000067 C -7.784047 -10.046766 0.000000 C -10.366530 -7.201237 0.000069 C -12.013924 -3.786259 0.000078 C -12.574451 1.253767 -0.000006 C -11.585069 4.967044 -0.000025 C -9.571533 8.178129 -0.000040 C -6.662586 10.690139 -0.000000 C -3.171995 12.162823 -0.000013 C 0.654440 12.526738 -0.000029 C 4.367903 11.778431 -0.000006 C 7.740237 9.936206 0.000013 C 10.363128 7.204120 0.000047 C 9.594671 8.187842 0.000043 C 11.609271 4.980208 0.000019 C 12.586104 1.263116 -0.000060 C 12.090973 -3.785888 -0.000071 C 10.407408 -7.179417 -0.000023 C 7.712625 -9.920444 0.000070 C 4.362077 -11.695485 0.000081 C 0.591524 -12.465350 0.000011 C -3.190111 -12.181375 -0.000058 C -6.758596 -10.759506 -0.000046 C -9.597213 -8.254923 0.000068 C -11.572058 -4.954165 0.000084 C -12.560477 -1.295513 0.000030 C -12.049857 3.748591 -0.000030 C -10.333428 7.188975 -0.000035 C -7.732076 9.943333 -0.000024 C -4.366346 11.798662 0.000009 C -0.648940 12.530042 -0.000023 C 3.174799 12.145625 -0.000025 C 6.666074 10.675381 0.000013 C -12.635717 0.006451 0.000012 C 12.658004 0.016276 -0.000080 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.396938 4.821256 -0.000064 1 C 6.0000 0 12.011 20.892607 11.525991 0.000058 2 C 6.0000 0 12.011 16.428483 17.253425 0.000093 3 C 6.0000 0 12.011 10.524319 21.300473 -0.000015 4 C 6.0000 0 12.011 3.584370 23.438584 -0.000048 5 C 6.0000 0 12.011 -3.575894 23.459829 -0.000029 6 C 6.0000 0 12.011 -10.521765 21.336997 -0.000000 7 C 6.0000 0 12.011 -16.399811 17.250420 -0.000039 8 C 6.0000 0 12.011 -20.832715 11.494340 -0.000073 9 C 6.0000 0 12.011 -23.378519 4.803851 -0.000027 10 C 6.0000 0 12.011 -23.345666 -4.775353 0.000101 11 C 6.0000 0 12.011 -20.794024 -11.579533 0.000173 12 C 6.0000 0 12.011 -16.553360 -17.349687 0.000053 13 C 6.0000 0 12.011 -10.599372 -21.497211 -0.000096 14 C 6.0000 0 12.011 -3.701521 -23.408555 -0.000093 15 C 6.0000 0 12.011 3.569215 -23.287884 0.000061 16 C 6.0000 0 12.011 10.427451 -21.205775 0.000180 17 C 6.0000 0 12.011 16.477694 -17.178318 0.000063 18 C 6.0000 0 12.011 20.933639 -11.576125 -0.000063 19 C 6.0000 0 12.011 23.459885 -4.765424 -0.000164 20 C 6.0000 0 12.011 22.801796 7.103772 -0.000018 21 C 6.0000 0 12.011 23.811182 -2.431757 -0.000163 22 C 6.0000 0 12.011 22.027731 -9.367036 -0.000113 23 C 6.0000 0 12.011 18.136796 -15.500050 0.000026 24 C 6.0000 0 12.011 12.607407 -20.051798 0.000155 25 C 6.0000 0 12.011 5.882761 -22.818072 0.000117 26 C 6.0000 0 12.011 -1.242715 -23.593371 -0.000048 27 C 6.0000 0 12.011 -8.404872 -22.364356 -0.000127 28 C 6.0000 0 12.011 -14.709717 -18.985635 0.000000 29 C 6.0000 0 12.011 -19.589903 -13.608366 0.000130 30 C 6.0000 0 12.011 -22.703026 -7.154992 0.000148 31 C 6.0000 0 12.011 -23.762269 2.369275 -0.000012 32 C 6.0000 0 12.011 -21.892607 9.386354 -0.000048 33 C 6.0000 0 12.011 -18.087575 15.454424 -0.000076 34 C 6.0000 0 12.011 -12.590463 20.201434 -0.000000 35 C 6.0000 0 12.011 -5.994202 22.984405 -0.000024 36 C 6.0000 0 12.011 1.236713 23.672103 -0.000054 37 C 6.0000 0 12.011 8.254141 22.258009 -0.000012 38 C 6.0000 0 12.011 14.626927 18.776709 0.000024 39 C 6.0000 0 12.011 19.583473 13.613813 0.000089 40 C 6.0000 0 12.011 18.131301 15.472780 0.000082 41 C 6.0000 0 12.011 21.938343 9.411230 0.000036 42 C 6.0000 0 12.011 23.784289 2.386944 -0.000114 43 C 6.0000 0 12.011 22.848627 -7.154291 -0.000134 44 C 6.0000 0 12.011 19.667152 -13.567132 -0.000043 45 C 6.0000 0 12.011 14.574749 -18.746922 0.000132 46 C 6.0000 0 12.011 8.243130 -22.101264 0.000152 47 C 6.0000 0 12.011 1.117818 -23.556097 0.000020 48 C 6.0000 0 12.011 -6.028436 -23.019464 -0.000110 49 C 6.0000 0 12.011 -12.771895 -20.332519 -0.000087 50 C 6.0000 0 12.011 -18.136104 -15.599544 0.000129 51 C 6.0000 0 12.011 -21.868020 -9.362014 0.000159 52 C 6.0000 0 12.011 -23.735862 -2.448165 0.000057 53 C 6.0000 0 12.011 -22.770929 7.083810 -0.000057 54 C 6.0000 0 12.011 -19.527348 13.585194 -0.000065 55 C 6.0000 0 12.011 -14.611506 18.790176 -0.000044 56 C 6.0000 0 12.011 -8.251198 22.296240 0.000017 57 C 6.0000 0 12.011 -1.226319 23.678348 -0.000044 58 C 6.0000 0 12.011 5.999500 22.951905 -0.000047 59 C 6.0000 0 12.011 12.597055 20.173546 0.000024 60 C 6.0000 0 12.011 -23.878045 0.012190 0.000022 61 C 6.0000 0 12.011 23.920161 0.030756 -0.000151 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.787413654187 0.00000000 0.00000000 C 2 1 0 3.842712421590 162.54763162 0.00000000 C 3 2 1 3.787879457672 162.36280720 0.00000000 C 4 3 2 3.842803365036 162.69447178 0.00000000 C 5 4 3 3.789065079186 163.04658437 0.00000000 C 6 5 4 3.843427695489 162.83553757 0.00000000 C 7 6 5 3.788388824379 162.18638891 0.00000000 C 8 7 6 3.844577031032 162.40886159 0.00000000 C 9 8 7 3.788102177831 163.23158023 0.00000000 C 10 9 8 5.069125847964 158.97112851 0.00000000 C 11 10 9 3.845474580463 159.63991065 0.00000000 C 12 11 10 3.789363614363 164.24328530 0.00000000 C 13 12 11 3.839797126962 161.17421941 0.00000000 C 14 13 12 3.787725390796 160.62674849 0.00000000 C 15 14 13 3.848037959117 163.56150392 0.00000000 C 16 15 14 3.792786061163 164.06294335 0.00000000 C 17 16 15 3.846133644112 163.23742503 0.00000000 C 18 17 16 3.787962995001 162.14896477 0.00000000 C 19 18 17 3.844011627348 161.85248150 0.00000000 C 1 2 3 1.248238515130 5.86762022 179.99918953 C 20 19 18 1.248837002981 168.20972864 0.00000000 C 19 18 17 1.304517006828 167.84927562 0.00000000 C 18 17 16 1.248813757152 168.32143628 0.00000000 C 17 16 15 1.305242361372 168.99302953 0.00000000 C 16 15 14 1.249263566922 169.47187694 0.00000000 C 15 14 13 1.304814396082 168.81089533 0.00000000 C 14 13 12 1.248652953330 166.70028315 0.00000000 C 13 12 11 1.304327635068 167.89739908 0.00000000 C 12 11 10 1.248462740728 169.86728361 0.00000000 C 11 10 9 1.304362010410 165.08385260 0.00000000 C 10 9 8 1.304228007679 168.12517092 0.00000000 C 9 8 7 1.248564448215 169.09239281 0.00000000 C 8 7 6 1.304199348175 168.02861698 0.00000000 C 7 6 5 1.248792554538 168.23092515 0.00000000 C 6 5 4 1.304208958975 168.70784637 0.00000000 C 5 4 3 1.248457176718 168.55705334 0.00000000 C 4 3 2 1.303816008981 168.44053751 0.00000000 C 3 2 1 1.248454076987 168.14966557 0.00000000 C 2 1 21 1.304057742040 168.39240099 180.00015971 C 40 2 21 1.248293124909 174.09314900 0.00000000 C 2 1 21 1.248429549774 5.83060626 0.00000000 C 1 2 3 1.304388247377 168.55969065 0.00000000 C 23 19 24 1.248915777795 174.00634294 0.00000000 C 19 18 17 1.248689804361 6.03790056 180.00489441 C 25 17 26 1.249254486755 174.33978470 0.00000000 C 17 16 15 1.249257142373 5.40387865 179.99808294 C 27 15 28 1.249296046389 174.79680490 0.00000000 C 15 14 13 1.248446083501 5.99486963 180.00005699 C 29 13 30 1.248818932458 173.21714645 0.00000000 C 13 12 11 1.248687790769 5.81134479 179.99682188 C 31 11 32 1.248699486307 174.38898648 0.00000000 C 11 10 9 1.248684972309 9.32166487 180.00106254 C 10 9 8 1.248609482241 5.91030743 180.00138048 C 34 8 35 1.248563068963 174.38469188 0.00000000 C 8 7 6 1.248777625033 5.92085065 180.00604054 C 36 6 37 1.248634112818 174.16552867 0.00000000 C 6 5 4 1.248706918474 5.48341848 180.00092913 C 38 4 39 1.248330873459 174.23697500 0.00000000 C 4 3 2 1.248476848040 5.89643999 180.00273905 C 32 10 54 1.248819721004 173.85448027 0.00000000 C 43 1 21 1.248912369327 174.25918614 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.157174562287 0.00000000 0.00000000 C 2 1 0 7.261674088223 162.54763162 0.00000000 C 3 2 1 7.158054803306 162.36280720 0.00000000 C 4 3 2 7.261845946428 162.69447178 0.00000000 C 5 4 3 7.160295303266 163.04658437 0.00000000 C 6 5 4 7.263025760003 162.83553757 0.00000000 C 7 6 5 7.159017366885 162.18638891 0.00000000 C 8 7 6 7.265197689415 162.40886159 0.00000000 C 9 8 7 7.158475683411 163.23158023 0.00000000 C 10 9 8 9.579259591033 158.97112851 0.00000000 C 11 10 9 7.266893812031 159.63991065 0.00000000 C 12 11 10 7.160859452992 164.24328530 0.00000000 C 13 12 11 7.256164979776 161.17421941 0.00000000 C 14 13 12 7.157763659105 160.62674849 0.00000000 C 15 14 13 7.271737895664 163.56150392 0.00000000 C 16 15 14 7.167326940152 164.06294335 0.00000000 C 17 16 15 7.268139261833 163.23742503 0.00000000 C 18 17 16 7.158212665981 162.14896477 0.00000000 C 19 18 17 7.264129231296 161.85248150 0.00000000 C 1 2 3 2.358828943407 5.86762022 179.99918953 C 20 19 18 2.359959921541 168.20972864 0.00000000 C 19 18 17 2.465179879948 167.84927562 0.00000000 C 18 17 16 2.359915993291 168.32143628 0.00000000 C 17 16 15 2.466550601386 168.99302953 0.00000000 C 16 15 14 2.360766010568 169.47187694 0.00000000 C 15 14 13 2.465741864194 168.81089533 0.00000000 C 14 13 12 2.359612118106 166.70028315 0.00000000 C 13 12 11 2.464822019183 167.89739908 0.00000000 C 12 11 10 2.359252668380 169.86728361 0.00000000 C 11 10 9 2.464886979166 165.08385260 0.00000000 C 10 9 8 2.464633750703 168.12517092 0.00000000 C 9 8 7 2.359444867678 169.09239281 0.00000000 C 8 7 6 2.464579592089 168.02861698 0.00000000 C 7 6 5 2.359875926157 168.23092515 0.00000000 C 6 5 4 2.464597753868 168.70784637 0.00000000 C 5 4 3 2.359242153925 168.55705334 0.00000000 C 4 3 2 2.463855185996 168.44053751 0.00000000 C 3 2 1 2.359236296284 168.14966557 0.00000000 C 2 1 21 2.464311995276 168.39240099 180.00015971 C 40 2 21 2.358932140935 174.09314900 0.00000000 C 2 1 21 2.359189946568 5.83060626 0.00000000 C 1 2 3 2.464936559849 168.55969065 0.00000000 C 23 19 24 2.360108784365 174.00634294 0.00000000 C 19 18 17 2.359681756462 6.03790056 180.00489441 C 25 17 26 2.360748851540 174.33978470 0.00000000 C 17 16 15 2.360753869930 5.40387865 179.99808294 C 27 15 28 2.360827387865 174.79680490 0.00000000 C 15 14 13 2.359221190784 5.99486963 180.00005699 C 29 13 30 2.359925773202 173.21714645 0.00000000 C 13 12 11 2.359677951324 5.81134479 179.99682188 C 31 11 32 2.359700052689 174.38898648 0.00000000 C 11 10 9 2.359672625208 9.32166487 180.00106254 C 10 9 8 2.359529969652 5.91030743 180.00138048 C 34 8 35 2.359442261269 174.38469188 0.00000000 C 8 7 6 2.359847713480 5.92085065 180.00604054 C 36 6 37 2.359576514698 174.16552867 0.00000000 C 6 5 4 2.359714097448 5.48341848 180.00092913 C 38 4 39 2.359003475355 174.23697500 0.00000000 C 4 3 2 2.359279327336 5.89643999 180.00273905 C 32 10 54 2.359927263337 173.85448027 0.00000000 C 43 1 21 2.360102343295 174.25918614 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 ... 69648 la=0 lb=0: 7940 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= 3933.836761398752 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.151e-09 Time for diagonalization ... 0.175 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 2.961e-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 ... 0.207 sec Total time needed ... 0.403 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 ... 375860 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 (C62a.en.tmp) **** Finished Guess after 11.8 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 -2360.3725264381814668 0.00e+00 9.52e-03 2.12e-02 1.92e-02 0.700 1.7 Warning: op=0 Small HOMO/LUMO gap ( 0.032) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3788306109877340 -6.30e-03 8.04e-03 1.80e-02 1.36e-02 0.700 2.6 ***Turning on AO-DIIS*** 3 -2360.3841833377732655 -5.35e-03 6.62e-03 1.63e-02 9.59e-03 0.700 1.7 4 -2360.3879062946157319 -3.72e-03 1.65e-02 4.16e-02 6.71e-03 0.000 1.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2360.3965926205032702 -8.69e-03 6.26e-04 1.76e-03 2.11e-04 2.5 *** Restarting incremental Fock matrix formation *** 6 -2360.3968041935409019 -2.12e-04 5.69e-04 6.50e-04 1.54e-03 1.4 7 -2360.3971606470799998 -3.56e-04 1.55e-03 3.68e-03 9.89e-04 1.4 8 -2360.3973882134164342 -2.28e-04 2.73e-04 1.33e-03 3.99e-04 1.5 9 -2360.3973427278747295 4.55e-05 2.39e-04 6.88e-04 8.68e-04 1.5 10 -2360.3974001075471278 -5.74e-05 6.82e-05 2.81e-04 8.51e-05 1.6 11 -2360.3973996268373412 4.81e-07 3.23e-05 1.42e-04 9.18e-05 2.2 12 -2360.3974009706776087 -1.34e-06 4.41e-05 1.43e-04 2.48e-05 2.0 13 -2360.3974007632536996 2.07e-07 1.57e-05 6.74e-05 2.69e-05 1.9 14 -2360.3974010361193905 -2.73e-07 1.59e-05 5.83e-05 8.80e-06 2.3 15 -2360.3974010616589112 -2.55e-08 9.62e-06 2.96e-05 1.35e-05 2.0 16 -2360.3974010572442239 4.41e-09 5.25e-06 1.96e-05 2.86e-06 2.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62a.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.39740103123995 Eh -64229.67866 eV Components: Nuclear Repulsion : 3933.83676139875161 Eh 107045.14035 eV Electronic Energy : -6294.23416242999156 Eh -171274.81900 eV One Electron Energy: -10988.78472910679739 Eh -299020.03436 eV Two Electron Energy: 4694.55056667680583 Eh 127745.21536 eV Virial components: Potential Energy : -4711.13581920224624 Eh -128196.52303 eV Kinetic Energy : 2350.73841817100629 Eh 63966.84437 eV Virial Ratio : 2.00410891436732 DFT components: N(Alpha) : 186.000009212417 electrons N(Beta) : 186.000009212417 electrons N(Total) : 372.000018424834 electrons E(X) : -321.847381614445 Eh E(C) : -12.130197381589 Eh E(XC) : -333.977578996035 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.4147e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9639e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.2544e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1125e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.8591e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8171e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 42 sec Finished LeanSCF after 42.3 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 ... C62a.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, -0.0001, -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: 68.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023668034 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003223036 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.417846029144 ------------------------- -------------------- ************************************************************ * 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 : 0.000018821 0.000003905 -0.000000000 2 C : 0.000017002 0.000009510 0.000000001 3 C : 0.000013538 0.000014324 0.000000001 4 C : 0.000008358 0.000017438 -0.000000001 5 C : 0.000002852 0.000018733 -0.000000000 6 C : -0.000002817 0.000018990 -0.000000000 7 C : -0.000008643 0.000017915 0.000000001 8 C : -0.000013607 0.000014123 0.000000000 9 C : -0.000016339 0.000009217 -0.000000001 10 C : -0.000019635 0.000004163 -0.000000000 11 C : -0.000018680 -0.000004149 0.000000000 12 C : -0.000015558 -0.000008317 0.000000002 13 C : -0.000014745 -0.000014888 0.000000000 14 C : -0.000009074 -0.000019579 -0.000000001 15 C : -0.000002142 -0.000018262 -0.000000001 16 C : 0.000002680 -0.000017515 0.000000000 17 C : 0.000007957 -0.000016904 0.000000002 18 C : 0.000013392 -0.000014714 0.000000000 19 C : 0.000017667 -0.000009904 -0.000000000 20 C : 0.000019408 -0.000003951 -0.000000001 21 C : 0.000018458 0.000005875 0.000000000 22 C : 0.000019657 -0.000001871 -0.000000001 23 C : 0.000018454 -0.000008007 -0.000000001 24 C : 0.000015198 -0.000013423 0.000000000 25 C : 0.000009701 -0.000016445 0.000000001 26 C : 0.000004437 -0.000017409 0.000000001 27 C : -0.000000512 -0.000017834 -0.000000001 28 C : -0.000006454 -0.000019582 -0.000000002 29 C : -0.000013532 -0.000017106 -0.000000000 30 C : -0.000015432 -0.000010240 0.000000001 31 C : -0.000017502 -0.000005654 0.000000001 32 C : -0.000020231 0.000002115 -0.000000001 33 C : -0.000017616 0.000007698 -0.000000000 34 C : -0.000014528 0.000012439 -0.000000001 35 C : -0.000010607 0.000016982 0.000000001 36 C : -0.000004695 0.000018919 -0.000000000 37 C : 0.000000927 0.000018785 -0.000000001 38 C : 0.000006599 0.000018076 0.000000000 39 C : 0.000011849 0.000015557 -0.000000000 40 C : 0.000016058 0.000011209 0.000000001 41 C : 0.000014779 0.000012839 0.000000001 42 C : 0.000017857 0.000007642 0.000000001 43 C : 0.000019219 0.000002061 -0.000000001 44 C : 0.000019091 -0.000005941 -0.000000001 45 C : 0.000016445 -0.000011759 -0.000000001 46 C : 0.000011686 -0.000015740 0.000000001 47 C : 0.000006062 -0.000017207 0.000000001 48 C : 0.000001180 -0.000017640 0.000000000 49 C : -0.000004233 -0.000019085 -0.000000001 50 C : -0.000011441 -0.000018711 -0.000000002 51 C : -0.000015380 -0.000012439 0.000000002 52 C : -0.000016265 -0.000007025 0.000000001 53 C : -0.000019845 -0.000002208 -0.000000000 54 C : -0.000018723 0.000006132 -0.000000001 55 C : -0.000015496 0.000010758 -0.000000000 56 C : -0.000012131 0.000015643 -0.000000000 57 C : -0.000006770 0.000018575 0.000000001 58 C : -0.000000840 0.000018833 -0.000000000 59 C : 0.000004643 0.000018518 -0.000000001 60 C : 0.000010271 0.000016658 0.000000000 61 C : -0.000020293 -0.000000162 -0.000000000 62 C : 0.000019524 0.000000038 -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 ... 0.0001533174 RMS gradient ... 0.0000112418 MAX gradient ... 0.0000202929 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002008956 0.008031905 0.000000343 2 C : 0.003566337 -0.006722885 -0.000000637 3 C : -0.005298991 0.005093766 0.000001883 4 C : 0.006586336 -0.003465644 -0.000001041 5 C : -0.007306461 0.001023489 0.000000334 6 C : 0.007447576 0.001072390 0.000000324 7 C : -0.006654863 -0.003417768 -0.000000825 8 C : 0.005137991 0.005143500 0.000001413 9 C : -0.003429356 -0.006994142 -0.000000697 10 C : 0.001721601 0.007293893 0.000000600 11 C : -0.001409543 0.007472910 -0.000000336 12 C : 0.003976940 -0.006166004 0.000001062 13 C : -0.005148668 0.005304775 -0.000000653 14 C : 0.006819938 -0.003236079 0.000001216 15 C : -0.008272999 0.001366785 -0.000000424 16 C : 0.007029611 0.001168154 -0.000000555 17 C : -0.006767420 -0.003202791 0.000000811 18 C : 0.005820967 0.005544806 -0.000001221 19 C : -0.003690051 -0.006537394 0.000001066 20 C : 0.001353242 0.007652441 -0.000000445 21 C : 0.002267568 -0.007061409 -0.000000466 22 C : -0.000583447 -0.007185044 0.000000171 23 C : 0.002801227 0.006639069 -0.000000666 24 C : -0.004757774 -0.005773000 0.000001113 25 C : 0.006378292 0.003795908 -0.000000769 26 C : -0.007338986 -0.001946309 0.000000127 27 C : 0.006943005 -0.000077720 -0.000000271 28 C : -0.007143337 0.002422975 -0.000000758 29 C : 0.005428697 -0.004587984 0.000000893 30 C : -0.004310055 0.006836322 -0.000001687 31 C : 0.002260821 -0.007226181 0.000000683 32 C : -0.000745950 -0.007174260 -0.000000289 33 C : 0.003016405 0.006769956 0.000001089 34 C : -0.004704441 -0.005884066 -0.000001150 35 C : 0.006246161 0.004069447 0.000001111 36 C : -0.007295854 -0.001840811 -0.000001060 37 C : 0.007011209 -0.000575558 -0.000000245 38 C : -0.007233013 0.002472756 0.000001143 39 C : 0.005727689 -0.004781935 -0.000001903 40 C : -0.004484248 0.006348985 0.000000604 41 C : 0.004683653 -0.005897207 -0.000000995 42 C : -0.003014931 0.006556569 0.000000710 43 C : 0.000700877 -0.007122949 -0.000000180 44 C : -0.002242985 -0.007285296 0.000000589 45 C : 0.004216257 0.006298714 -0.000001300 46 C : -0.005624186 -0.004341407 0.000001067 47 C : 0.007196004 0.002559131 -0.000000211 48 C : -0.007124751 -0.000564747 0.000000744 49 C : 0.007599756 -0.001681114 0.000000592 50 C : -0.006140961 0.003808227 -0.000001645 51 C : 0.004791477 -0.006108955 0.000001598 52 C : -0.002586314 0.006528563 -0.000000612 53 C : 0.000661356 -0.007250242 -0.000000146 54 C : -0.002294160 -0.006931879 -0.000001001 55 C : 0.004394600 0.006314799 0.000000653 56 C : -0.005746474 -0.004763861 -0.000001482 57 C : 0.007270759 0.002561936 0.000001307 58 C : -0.006555896 -0.000606676 0.000000077 59 C : 0.007256879 -0.001938051 -0.000000750 60 C : -0.006310241 0.003964219 0.000001152 61 C : 0.000019705 0.007096274 0.000000109 62 C : -0.000107626 0.007136704 -0.000000163 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000001046 0.0000001483 -0.0002277195 Norm of the Cartesian gradient ... 0.0587818472 RMS gradient ... 0.0043100942 MAX gradient ... 0.0082729988 ------- TIMINGS ------- Total SCF gradient time .... 1.274 sec Densities .... 0.042 sec ( 3.3%) One electron gradient .... 0.087 sec ( 6.9%) RI-J Coulomb gradient .... 0.394 sec ( 31.0%) XC gradient .... 0.635 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 .... 201 Current Energy .... -2360.417846029 Eh Current gradient norm .... 0.058781847 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 .... 0.993222613 Lowest eigenvalues of augmented Hessian: -0.003206803 0.010203253 0.010237994 0.011098880 0.013150898 Length of the computed step .... 0.117020637 The final length of the internal step .... 0.117020637 Converting the step to Cartesian space: Initial RMS(Int)= 0.0082539994 Transforming coordinates: Iter 0: RMS(Cart)= 0.0123454683 RMS(Int)= 0.0082532378 done Storing new coordinates .... done The predicted energy change is .... -0.001625358 Previously predicted energy change .... -0.009858919 Actually observed energy change .... -0.012096771 Ratio of predicted to observed change .... 1.226987550 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0120967705 0.0000050000 NO RMS gradient 0.0020951736 0.0001000000 NO MAX gradient 0.0049783738 0.0003000000 NO RMS step 0.0082539994 0.0020000000 NO MAX step 0.0237439324 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0126 Max(Angles) 0.24 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 8,C 0) 23.6702 -0.000151 0.0020 23.6722 2. B(C 11,C 0) 24.9434 -0.000302 0.0038 24.9472 3. B(C 11,C 8) 12.2102 -0.000143 0.0021 12.2122 4. B(C 14,C 8) 20.5747 -0.000379 0.0054 20.5800 5. B(C 14,C 0) 20.7073 0.000189 -0.0057 20.7016 6. B(C 14,C 11) 10.9998 -0.000566 0.0092 11.0090 7. B(C 17,C 11) 19.9446 -0.000068 -0.0017 19.9429 8. B(C 17,C 8) 24.9005 0.000002 -0.0025 24.8980 9. B(C 17,C 14) 11.1757 0.000548 -0.0126 11.1632 10. B(C 17,C 0) 12.2039 -0.000091 0.0007 12.2046 11. B(C 20,C 0) 1.2482 -0.004978 0.0068 1.2550 12. B(C 21,C 19) 1.2488 -0.003955 0.0064 1.2552 13. B(C 22,C 18) 1.3045 0.003417 -0.0084 1.2962 14. B(C 23,C 17) 1.2488 -0.004010 0.0064 1.2552 15. B(C 24,C 16) 1.3052 0.003815 -0.0090 1.2962 16. B(C 25,C 15) 1.2493 -0.003635 0.0062 1.2554 17. B(C 26,C 14) 1.3048 0.003309 -0.0086 1.2962 18. B(C 27,C 13) 1.2487 -0.003503 0.0064 1.2551 19. B(C 28,C 12) 1.3043 0.003925 -0.0082 1.2961 20. B(C 29,C 11) 1.2485 -0.003800 0.0065 1.2550 21. B(C 30,C 10) 1.3044 0.003784 -0.0084 1.2960 22. B(C 31,C 9) 1.3042 0.003578 -0.0082 1.2960 23. B(C 32,C 8) 1.2486 -0.004056 0.0066 1.2551 24. B(C 33,C 7) 1.3042 0.003427 -0.0082 1.2960 25. B(C 34,C 6) 1.2488 -0.003840 0.0065 1.2553 26. B(C 35,C 5) 1.3042 0.003438 -0.0083 1.2960 27. B(C 36,C 4) 1.2485 -0.004825 0.0068 1.2553 28. B(C 37,C 3) 1.3038 0.002726 -0.0078 1.2960 29. B(C 38,C 2) 1.2485 -0.004720 0.0067 1.2552 30. B(C 39,C 1) 1.3041 0.002875 -0.0079 1.2962 31. B(C 40,C 39) 1.2483 -0.004899 0.0068 1.2550 32. B(C 40,C 2) 1.3038 0.002637 -0.0077 1.2961 33. B(C 41,C 20) 1.3037 0.002457 -0.0075 1.2963 34. B(C 41,C 1) 1.2484 -0.004752 0.0067 1.2551 35. B(C 42,C 0) 1.3044 0.003258 -0.0082 1.2962 36. B(C 43,C 22) 1.2489 -0.003799 0.0063 1.2552 37. B(C 43,C 19) 1.3049 0.003833 -0.0088 1.2961 38. B(C 44,C 23) 1.3046 0.003480 -0.0084 1.2962 39. B(C 44,C 18) 1.2487 -0.004100 0.0064 1.2551 40. B(C 45,C 24) 1.2493 -0.003615 0.0062 1.2554 41. B(C 45,C 17) 1.3050 0.003507 -0.0087 1.2963 42. B(C 46,C 25) 1.3054 0.003964 -0.0092 1.2962 43. B(C 46,C 16) 1.2493 -0.003682 0.0062 1.2554 44. B(C 47,C 26) 1.2493 -0.003647 0.0062 1.2555 45. B(C 47,C 15) 1.3050 0.003501 -0.0088 1.2962 46. B(C 48,C 27) 1.3045 0.004053 -0.0084 1.2961 47. B(C 48,C 14) 1.2484 -0.003743 0.0066 1.2550 48. B(C 49,C 28) 1.2488 -0.003191 0.0063 1.2551 49. B(C 49,C 13) 1.3044 0.004054 -0.0083 1.2961 50. B(C 50,C 29) 1.3046 0.004296 -0.0086 1.2961 51. B(C 50,C 12) 1.2487 -0.003475 0.0064 1.2551 52. B(C 51,C 30) 1.2487 -0.003802 0.0064 1.2551 53. B(C 51,C 11) 1.3038 0.003215 -0.0079 1.2960 54. B(C 52,C 10) 1.2487 -0.003828 0.0065 1.2552 55. B(C 53,C 32) 1.3041 0.003371 -0.0080 1.2961 56. B(C 53,C 9) 1.2486 -0.003930 0.0065 1.2551 57. B(C 54,C 33) 1.2486 -0.004116 0.0065 1.2551 58. B(C 54,C 8) 1.3044 0.003573 -0.0083 1.2961 59. B(C 55,C 34) 1.3044 0.003625 -0.0084 1.2960 60. B(C 55,C 7) 1.2488 -0.003847 0.0065 1.2552 61. B(C 56,C 35) 1.2486 -0.004083 0.0065 1.2552 62. B(C 56,C 6) 1.3044 0.003648 -0.0084 1.2960 63. B(C 57,C 0) 16.4121 -0.000021 0.0019 16.4140 64. B(C 57,C 36) 1.3034 0.002204 -0.0073 1.2961 65. B(C 57,C 5) 1.2487 -0.004107 0.0066 1.2553 66. B(C 57,C 17) 23.5629 0.000008 -0.0009 23.5621 67. B(C 57,C 14) 24.9517 -0.000151 0.0012 24.9529 68. B(C 57,C 11) 21.3385 -0.000283 0.0036 21.3421 69. B(C 57,C 8) 12.2154 -0.000145 0.0010 12.2164 70. B(C 58,C 37) 1.2483 -0.004938 0.0068 1.2551 71. B(C 58,C 4) 1.3037 0.002570 -0.0077 1.2961 72. B(C 59,C 38) 1.3039 0.002744 -0.0078 1.2961 73. B(C 59,C 3) 1.2485 -0.004720 0.0067 1.2552 74. B(C 60,C 52) 1.3041 0.003457 -0.0081 1.2960 75. B(C 60,C 31) 1.2488 -0.003646 0.0064 1.2553 76. B(C 61,C 42) 1.2489 -0.003900 0.0064 1.2553 77. B(C 61,C 21) 1.3044 0.003251 -0.0083 1.2961 78. A(C 20,C 0,C 42) 174.43 -0.000636 -0.19 174.24 79. A(C 39,C 1,C 41) 174.22 0.000102 -0.03 174.20 80. A(C 38,C 2,C 40) 173.94 0.000366 0.08 174.02 81. A(C 37,C 3,C 59) 174.34 0.000561 0.01 174.35 82. A(C 36,C 4,C 58) 174.29 -0.000232 -0.04 174.25 83. A(C 35,C 5,C 57) 174.19 -0.000552 -0.05 174.14 84. A(C 34,C 6,C 56) 174.14 0.000309 0.08 174.22 85. A(C 33,C 7,C 55) 173.95 0.000074 0.08 174.03 86. A(C 32,C 8,C 54) 174.72 -0.000430 -0.22 174.50 87. A(C 31,C 9,C 53) 174.04 0.000175 0.04 174.08 88. A(C 30,C 10,C 52) 174.41 0.000301 0.03 174.43 89. A(C 29,C 11,C 51) 175.15 -0.000434 -0.24 174.91 90. A(C 28,C 12,C 50) 173.71 0.000059 0.08 173.79 91. A(C 27,C 13,C 49) 173.37 0.000107 0.12 173.48 92. A(C 26,C 14,C 48) 174.81 0.000152 -0.24 174.56 93. A(C 25,C 15,C 47) 174.77 -0.000146 0.06 174.82 94. A(C 24,C 16,C 46) 174.40 -0.000257 0.09 174.48 95. A(C 23,C 17,C 45) 174.17 0.000220 -0.24 173.93 96. A(C 22,C 18,C 44) 173.89 0.000276 0.05 173.94 97. A(C 21,C 19,C 43) 174.21 0.000257 0.07 174.28 98. A(C 0,C 20,C 41) 174.10 -0.000613 -0.08 174.02 99. A(C 19,C 21,C 61) 173.97 -0.000177 0.11 174.09 100. A(C 18,C 22,C 43) 174.01 0.000309 0.09 174.10 101. A(C 17,C 23,C 44) 173.70 -0.000087 -0.06 173.64 102. A(C 16,C 24,C 45) 174.34 -0.000195 0.02 174.36 103. A(C 15,C 25,C 46) 174.59 -0.000290 0.11 174.70 104. A(C 14,C 26,C 47) 174.80 0.000130 -0.13 174.67 105. A(C 13,C 27,C 48) 173.85 0.000231 0.03 173.88 106. A(C 12,C 28,C 49) 173.22 -0.000188 0.21 173.42 107. A(C 11,C 29,C 50) 174.56 -0.000045 -0.16 174.40 108. A(C 10,C 30,C 51) 174.39 0.000083 -0.04 174.35 109. A(C 9,C 31,C 60) 173.85 0.000134 0.12 173.97 110. A(C 8,C 32,C 53) 174.19 -0.000302 -0.10 174.08 111. A(C 7,C 33,C 54) 174.38 0.000211 -0.06 174.33 112. A(C 6,C 34,C 55) 173.84 0.000134 0.14 173.98 113. A(C 5,C 35,C 56) 174.17 -0.000249 0.04 174.21 114. A(C 4,C 36,C 57) 174.46 -0.000384 -0.11 174.36 115. A(C 3,C 37,C 58) 174.24 0.000332 0.01 174.24 116. A(C 2,C 38,C 59) 174.32 0.000646 0.03 174.35 117. A(C 1,C 39,C 40) 174.09 0.000232 0.03 174.13 118. A(C 2,C 40,C 39) 174.28 0.000542 0.01 174.28 119. A(C 1,C 41,C 20) 174.20 -0.000193 -0.04 174.16 120. A(C 0,C 42,C 61) 174.26 -0.000398 -0.06 174.20 121. A(C 19,C 43,C 22) 174.00 0.000247 0.11 174.11 122. A(C 18,C 44,C 23) 174.09 0.000318 -0.02 174.07 123. A(C 17,C 45,C 24) 174.06 -0.000169 -0.05 174.00 124. A(C 16,C 46,C 25) 174.60 -0.000259 0.11 174.71 125. A(C 15,C 47,C 26) 174.66 -0.000158 -0.00 174.66 126. A(C 14,C 48,C 27) 174.08 0.000207 -0.11 173.97 127. A(C 13,C 49,C 28) 173.39 0.000063 0.16 173.56 128. A(C 12,C 50,C 29) 174.01 -0.000107 0.03 174.04 129. A(C 11,C 51,C 30) 174.88 0.000045 -0.16 174.73 130. A(C 10,C 52,C 60) 173.79 0.000004 0.14 173.93 131. A(C 9,C 53,C 32) 174.04 -0.000157 0.03 174.07 132. A(C 8,C 54,C 33) 174.37 -0.000128 -0.10 174.28 133. A(C 7,C 55,C 34) 174.20 0.000378 0.07 174.26 134. A(C 6,C 56,C 35) 174.05 0.000081 0.06 174.11 135. A(C 5,C 57,C 36) 174.54 -0.000769 -0.16 174.38 136. A(C 4,C 58,C 37) 174.29 0.000025 0.01 174.30 137. A(C 3,C 59,C 38) 174.00 0.000383 0.08 174.08 138. A(C 31,C 60,C 52) 173.88 0.000119 0.14 174.02 139. A(C 21,C 61,C 42) 174.17 -0.000258 0.02 174.19 140. D(C 41,C 20,C 0,C 42) 0.00 -0.000000 0.00 0.00 141. D(C 61,C 21,C 19,C 43) -0.00 0.000000 0.00 -0.00 142. D(C 43,C 22,C 18,C 44) 0.01 0.000000 -0.00 0.01 143. D(C 44,C 23,C 17,C 45) -0.01 0.000000 0.00 -0.01 144. D(C 45,C 24,C 16,C 46) 0.01 0.000000 0.00 0.01 145. D(C 46,C 25,C 15,C 47) -0.01 -0.000000 0.00 -0.01 146. D(C 47,C 26,C 14,C 48) 0.00 -0.000000 0.00 0.00 147. D(C 48,C 27,C 13,C 49) 0.02 0.000000 -0.00 0.02 148. D(C 49,C 28,C 12,C 50) -0.01 0.000000 -0.00 -0.01 149. D(C 50,C 29,C 11,C 51) 0.03 0.000000 -0.00 0.03 150. D(C 51,C 30,C 10,C 52) -0.01 -0.000000 0.00 -0.01 151. D(C 60,C 31,C 9,C 53) 0.01 -0.000000 0.00 0.01 152. D(C 53,C 32,C 8,C 54) -0.02 -0.000000 0.00 -0.02 153. D(C 54,C 33,C 7,C 55) 0.02 0.000000 0.00 0.02 154. D(C 55,C 34,C 6,C 56) -0.01 0.000000 0.00 -0.01 155. D(C 56,C 35,C 5,C 57) 0.01 -0.000000 0.00 0.01 156. D(C 57,C 36,C 4,C 58) 0.01 0.000000 -0.00 0.01 157. D(C 58,C 37,C 3,C 59) -0.02 0.000000 -0.00 -0.02 158. D(C 59,C 38,C 2,C 40) 0.04 0.000000 -0.00 0.03 159. D(C 40,C 39,C 1,C 41) -0.01 -0.000000 -0.00 -0.01 160. D(C 2,C 40,C 39,C 1) 0.01 -0.000000 -0.00 0.01 161. D(C 39,C 40,C 2,C 38) -0.02 -0.000000 -0.00 -0.02 162. D(C 1,C 41,C 20,C 0) -0.01 -0.000000 0.00 -0.01 163. D(C 20,C 41,C 1,C 39) 0.01 -0.000000 -0.00 0.01 164. D(C 61,C 42,C 0,C 20) -0.00 -0.000000 0.00 -0.00 165. D(C 19,C 43,C 22,C 18) -0.01 0.000000 0.00 -0.01 166. D(C 22,C 43,C 19,C 21) 0.01 0.000000 0.00 0.01 167. D(C 18,C 44,C 23,C 17) 0.02 0.000000 -0.00 0.02 168. D(C 23,C 44,C 18,C 22) -0.02 0.000000 0.00 -0.02 169. D(C 17,C 45,C 24,C 16) -0.01 0.000000 0.00 -0.01 170. D(C 24,C 45,C 17,C 23) 0.02 0.000000 -0.00 0.02 171. D(C 16,C 46,C 25,C 15) 0.00 -0.000000 0.00 0.01 172. D(C 25,C 46,C 16,C 24) -0.01 -0.000000 0.00 -0.01 173. D(C 15,C 47,C 26,C 14) -0.01 -0.000000 0.00 -0.01 174. D(C 26,C 47,C 15,C 25) 0.01 -0.000000 0.00 0.01 175. D(C 14,C 48,C 27,C 13) -0.01 -0.000000 -0.00 -0.01 176. D(C 27,C 48,C 14,C 26) 0.01 -0.000000 -0.00 0.01 177. D(C 13,C 49,C 28,C 12) 0.02 0.000000 -0.00 0.02 178. D(C 28,C 49,C 13,C 27) -0.02 0.000000 -0.00 -0.02 179. D(C 12,C 50,C 29,C 11) -0.03 0.000000 -0.00 -0.03 180. D(C 29,C 50,C 12,C 28) 0.02 0.000000 -0.00 0.02 181. D(C 11,C 51,C 30,C 10) 0.01 -0.000000 -0.00 0.01 182. D(C 30,C 51,C 11,C 29) -0.02 -0.000000 -0.00 -0.02 183. D(C 60,C 52,C 10,C 30) -0.00 -0.000000 0.00 -0.00 184. D(C 9,C 53,C 32,C 8) 0.02 0.000000 0.00 0.02 185. D(C 32,C 53,C 9,C 31) -0.01 -0.000000 0.00 -0.01 186. D(C 8,C 54,C 33,C 7) -0.02 0.000000 0.00 -0.02 187. D(C 33,C 54,C 8,C 32) 0.01 0.000000 0.00 0.01 188. D(C 7,C 55,C 34,C 6) 0.02 0.000000 0.00 0.02 189. D(C 34,C 55,C 7,C 33) -0.02 0.000000 0.00 -0.02 190. D(C 6,C 56,C 35,C 5) -0.02 -0.000000 0.00 -0.02 191. D(C 35,C 56,C 6,C 34) 0.02 0.000000 0.00 0.02 192. D(C 5,C 57,C 36,C 4) -0.00 -0.000000 -0.00 -0.00 193. D(C 36,C 57,C 5,C 35) -0.00 -0.000000 0.00 -0.00 194. D(C 4,C 58,C 37,C 3) 0.02 0.000000 -0.00 0.02 195. D(C 37,C 58,C 4,C 36) -0.01 0.000000 -0.00 -0.01 196. D(C 3,C 59,C 38,C 2) -0.03 0.000000 -0.00 -0.03 197. D(C 38,C 59,C 3,C 37) 0.02 0.000000 -0.00 0.02 198. D(C 31,C 60,C 52,C 10) 0.00 -0.000000 0.00 0.00 199. D(C 52,C 60,C 31,C 9) -0.00 -0.000000 0.00 -0.00 200. D(C 21,C 61,C 42,C 0) -0.00 -0.000000 0.00 -0.00 201. D(C 42,C 61,C 21,C 19) 0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.189 %) Internal coordinates : 0.000 s ( 0.373 %) B/P matrices and projection : 0.010 s (58.291 %) Hessian update/contruction : 0.001 s ( 4.545 %) Making the step : 0.004 s (21.884 %) Converting the step to Cartesian: 0.001 s ( 3.214 %) Storing new data : 0.000 s ( 0.244 %) Checking convergence : 0.000 s ( 0.593 %) Final printing : 0.002 s (10.649 %) Total time : 0.016 s Time for energy+gradient : 105.796 s Time for complete geometry iter : 118.585 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.382927 2.546994 -0.000146 C 11.052260 6.098990 -0.000058 C 8.689202 9.118314 0.000023 C 5.561391 11.265218 0.000045 C 1.899455 12.401900 0.000090 C -1.895110 12.410752 0.000117 C -5.557737 11.278406 0.000100 C -8.674762 9.116557 0.000015 C -11.023315 6.085590 -0.000084 C -12.360064 2.536023 -0.000129 C -12.343249 -2.531274 -0.000092 C -11.007932 -6.126647 -0.000006 C -8.747201 -9.172614 0.000021 C -5.602836 -11.360250 0.000042 C -1.952707 -12.387703 0.000088 C 1.883246 -12.313505 0.000154 C 5.515261 -11.208820 0.000162 C 8.713150 -9.092811 0.000037 C 11.065328 -6.118277 -0.000083 C 12.395858 -2.522766 -0.000176 C 12.066581 3.761483 -0.000118 C 12.585588 -1.281954 -0.000186 C 11.637729 -4.955344 -0.000124 C 9.593822 -8.198365 -0.000001 C 6.662622 -10.605695 0.000127 C 3.112945 -12.060624 0.000168 C -0.660003 -12.483214 0.000113 C -4.437645 -11.826618 0.000048 C -7.774451 -10.029109 0.000030 C -10.364160 -7.203873 -0.000004 C -12.011073 -3.783945 -0.000058 C -12.558094 1.255216 -0.000138 C -11.584471 4.962887 -0.000096 C -9.566233 8.175833 -0.000031 C -6.657559 10.673366 0.000082 C -3.165703 12.155556 0.000114 C 0.650537 12.528081 0.000097 C 4.368229 11.771290 0.000071 C 7.730530 9.928517 0.000013 C 10.361025 7.195483 -0.000024 C 9.586577 8.183102 -0.000008 C 11.610827 4.974988 -0.000082 C 12.582087 1.266219 -0.000171 C 12.073289 -3.778086 -0.000149 C 10.395293 -7.179578 -0.000055 C 7.711020 -9.915121 0.000095 C 4.353004 -11.683394 0.000167 C 0.595283 -12.459007 0.000144 C -3.189903 -12.177136 0.000072 C -6.743613 -10.745089 0.000018 C -9.593874 -8.246197 0.000028 C -11.571464 -4.959583 -0.000037 C -12.545785 -1.292568 -0.000117 C -12.041336 3.749993 -0.000125 C -10.335292 7.183964 -0.000052 C -7.721308 9.932987 0.000036 C -4.365090 11.785476 0.000125 C -0.645521 12.530925 0.000108 C 3.169402 12.143004 0.000073 C 6.663075 10.663688 0.000040 C -12.618557 0.001411 -0.000130 C 12.648497 0.012653 -0.000187 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.400341 4.813121 -0.000275 1 C 6.0000 0 12.011 20.885744 11.525421 -0.000109 2 C 6.0000 0 12.011 16.420212 17.231116 0.000044 3 C 6.0000 0 12.011 10.509505 21.288177 0.000085 4 C 6.0000 0 12.011 3.589449 23.436195 0.000170 5 C 6.0000 0 12.011 -3.581238 23.452922 0.000220 6 C 6.0000 0 12.011 -10.502600 21.313098 0.000190 7 C 6.0000 0 12.011 -16.392925 17.227796 0.000029 8 C 6.0000 0 12.011 -20.831046 11.500098 -0.000159 9 C 6.0000 0 12.011 -23.357136 4.792390 -0.000244 10 C 6.0000 0 12.011 -23.325361 -4.783415 -0.000173 11 C 6.0000 0 12.011 -20.801977 -11.577686 -0.000012 12 C 6.0000 0 12.011 -16.529814 -17.333729 0.000040 13 C 6.0000 0 12.011 -10.587825 -21.467762 0.000080 14 C 6.0000 0 12.011 -3.690081 -23.409367 0.000167 15 C 6.0000 0 12.011 3.558819 -23.269152 0.000290 16 C 6.0000 0 12.011 10.422333 -21.181599 0.000306 17 C 6.0000 0 12.011 16.465468 -17.182922 0.000070 18 C 6.0000 0 12.011 20.910439 -11.561869 -0.000156 19 C 6.0000 0 12.011 23.424777 -4.767336 -0.000333 20 C 6.0000 0 12.011 22.802533 7.108172 -0.000223 21 C 6.0000 0 12.011 23.783314 -2.422543 -0.000351 22 C 6.0000 0 12.011 21.992121 -9.364243 -0.000235 23 C 6.0000 0 12.011 18.129696 -15.492665 -0.000002 24 C 6.0000 0 12.011 12.590532 -20.041858 0.000241 25 C 6.0000 0 12.011 5.882614 -22.791276 0.000318 26 C 6.0000 0 12.011 -1.247224 -23.589856 0.000213 27 C 6.0000 0 12.011 -8.385933 -22.349069 0.000091 28 C 6.0000 0 12.011 -14.691582 -18.952269 0.000058 29 C 6.0000 0 12.011 -19.585424 -13.613346 -0.000007 30 C 6.0000 0 12.011 -22.697638 -7.150621 -0.000110 31 C 6.0000 0 12.011 -23.731359 2.372014 -0.000260 32 C 6.0000 0 12.011 -21.891478 9.378498 -0.000181 33 C 6.0000 0 12.011 -18.077561 15.450084 -0.000059 34 C 6.0000 0 12.011 -12.580964 20.169739 0.000154 35 C 6.0000 0 12.011 -5.982311 22.970672 0.000215 36 C 6.0000 0 12.011 1.229337 23.674642 0.000184 37 C 6.0000 0 12.011 8.254757 22.244514 0.000135 38 C 6.0000 0 12.011 14.608585 18.762178 0.000024 39 C 6.0000 0 12.011 19.579500 13.597493 -0.000046 40 C 6.0000 0 12.011 18.116006 15.463821 -0.000014 41 C 6.0000 0 12.011 21.941282 9.401364 -0.000155 42 C 6.0000 0 12.011 23.776700 2.392807 -0.000324 43 C 6.0000 0 12.011 22.815210 -7.139547 -0.000282 44 C 6.0000 0 12.011 19.644257 -13.567436 -0.000105 45 C 6.0000 0 12.011 14.571717 -18.736864 0.000179 46 C 6.0000 0 12.011 8.225985 -22.078415 0.000316 47 C 6.0000 0 12.011 1.124922 -23.544111 0.000272 48 C 6.0000 0 12.011 -6.028042 -23.011452 0.000137 49 C 6.0000 0 12.011 -12.743581 -20.305276 0.000034 50 C 6.0000 0 12.011 -18.129795 -15.583053 0.000052 51 C 6.0000 0 12.011 -21.866897 -9.372253 -0.000069 52 C 6.0000 0 12.011 -23.708097 -2.442600 -0.000222 53 C 6.0000 0 12.011 -22.754828 7.086459 -0.000236 54 C 6.0000 0 12.011 -19.530871 13.575725 -0.000099 55 C 6.0000 0 12.011 -14.591158 18.770625 0.000069 56 C 6.0000 0 12.011 -8.248824 22.271322 0.000236 57 C 6.0000 0 12.011 -1.219858 23.680017 0.000205 58 C 6.0000 0 12.011 5.989301 22.946952 0.000139 59 C 6.0000 0 12.011 12.591387 20.151450 0.000076 60 C 6.0000 0 12.011 -23.845618 0.002666 -0.000246 61 C 6.0000 0 12.011 23.902195 0.023910 -0.000353 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.793066174854 0.00000000 0.00000000 C 2 1 0 3.834104495546 162.48889781 0.00000000 C 3 2 1 3.793731878783 162.51370441 0.00000000 C 4 3 2 3.834295550825 162.77920310 0.00000000 C 5 4 3 3.794574652110 162.88906261 0.00000000 C 6 5 4 3.833672421538 162.68671963 0.00000000 C 7 6 5 3.793341456779 162.43594333 0.00000000 C 8 7 6 3.834378704850 162.51408540 0.00000000 C 9 8 7 3.792930228990 162.86573459 0.00000000 C 10 9 8 5.067325404424 159.17374076 0.00000000 C 11 10 9 3.835333297053 159.81519064 0.00000000 C 12 11 10 3.793259800631 163.79195284 0.00000000 C 13 12 11 3.830507062821 161.41056297 0.00000000 C 14 13 12 3.791978385816 160.89348312 0.00000000 C 15 14 13 3.836670045953 163.17080312 0.00000000 C 16 15 14 3.796296366339 164.19088432 0.00000000 C 17 16 15 3.834577809443 163.42507099 0.00000000 C 18 17 16 3.792174487511 161.82813150 0.00000000 C 19 18 17 3.833799134365 161.97120327 0.00000000 C 1 2 3 1.255012668543 5.93740994 179.99922475 C 20 19 18 1.255233088540 168.38646851 0.00000000 C 19 18 17 1.296170211865 167.87068522 0.00000000 C 18 17 16 1.255235286414 168.04759752 0.00000000 C 17 16 15 1.296224315418 169.18801842 0.00000000 C 16 15 14 1.255432064185 169.48757568 0.00000000 C 15 14 13 1.296227755765 168.50452168 0.00000000 C 14 13 12 1.255057086976 166.98617339 0.00000000 C 13 12 11 1.296080989742 167.94650658 0.00000000 C 12 11 10 1.254932855135 169.51153161 0.00000000 C 11 10 9 1.295965611130 165.33856774 0.00000000 C 10 9 8 1.296026185736 168.15296282 0.00000000 C 9 8 7 1.255132432945 168.78670328 0.00000000 C 8 7 6 1.296025692477 168.20381100 0.00000000 C 7 6 5 1.255262021910 168.36333130 0.00000000 C 6 5 4 1.295967291973 168.50973409 0.00000000 C 5 4 3 1.255275370709 168.52455761 0.00000000 C 4 3 2 1.296048903922 168.51853196 0.00000000 C 3 2 1 1.255181560634 168.25049983 0.00000000 C 2 1 21 1.296187576856 168.30969413 180.00026392 C 40 2 21 1.255053609232 174.12549835 0.00000000 C 2 1 21 1.255140926780 5.88760501 0.00000000 C 1 2 3 1.296167267632 168.30148433 0.00000000 C 23 19 24 1.255248895066 174.09673237 0.00000000 C 19 18 17 1.255111407741 6.07037657 180.00476339 C 25 17 26 1.255400099668 174.35658584 0.00000000 C 17 16 15 1.255413470297 5.29399578 179.99901263 C 27 15 28 1.255519236357 174.66963720 0.00000000 C 15 14 13 1.254986943352 6.06201424 179.99933474 C 29 13 30 1.255091421954 173.41884278 0.00000000 C 13 12 11 1.255032124635 5.84189480 179.99628923 C 31 11 32 1.255141069789 174.34914042 0.00000000 C 11 10 9 1.255154427030 9.09588555 180.00177771 C 10 9 8 1.255112829699 5.92514270 180.00184938 C 34 8 35 1.255091295830 174.32857603 0.00000000 C 8 7 6 1.255242281749 5.82930800 180.00633138 C 36 6 37 1.255184673202 174.20860040 0.00000000 C 6 5 4 1.255354084447 5.62692424 180.00065964 C 38 4 39 1.255133067594 174.24291082 0.00000000 C 4 3 2 1.255207901059 5.83041844 180.00193503 C 32 10 54 1.255262430508 173.97178886 0.00000000 C 43 1 21 1.255324148532 174.19377376 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.167856278313 0.00000000 0.00000000 C 2 1 0 7.245407465419 162.48889781 0.00000000 C 3 2 1 7.169114276426 162.51370441 0.00000000 C 4 3 2 7.245768507571 162.77920310 0.00000000 C 5 4 3 7.170706887208 162.88906261 0.00000000 C 6 5 4 7.244590963873 162.68671963 0.00000000 C 7 6 5 7.168376485763 162.43594333 0.00000000 C 8 7 6 7.245925645906 162.51408540 0.00000000 C 9 8 7 7.167599377862 162.86573459 0.00000000 C 10 9 8 9.575857245824 159.17374076 0.00000000 C 11 10 9 7.247729563739 159.81519064 0.00000000 C 12 11 10 7.168222178006 163.79195284 0.00000000 C 13 12 11 7.238609302783 161.41056297 0.00000000 C 14 13 12 7.165800654941 160.89348312 0.00000000 C 15 14 13 7.250255653071 163.17080312 0.00000000 C 16 15 14 7.173960455582 164.19088432 0.00000000 C 17 16 15 7.246301899059 163.42507099 0.00000000 C 18 17 16 7.166171233440 161.82813150 0.00000000 C 19 18 17 7.244830416414 161.97120327 0.00000000 C 1 2 3 2.371630238148 5.93740994 179.99922475 C 20 19 18 2.372046771576 168.38646851 0.00000000 C 19 18 17 2.449406723372 167.87068522 0.00000000 C 18 17 16 2.372050924957 168.04759752 0.00000000 C 17 16 15 2.449508964270 169.18801842 0.00000000 C 16 15 14 2.372422781054 169.48757568 0.00000000 C 15 14 13 2.449515465583 168.50452168 0.00000000 C 14 13 12 2.371714176822 166.98617339 0.00000000 C 13 12 11 2.449238117994 167.94650658 0.00000000 C 12 11 10 2.371479412664 169.51153161 0.00000000 C 11 10 9 2.449020084016 165.33856774 0.00000000 C 10 9 8 2.449134553432 168.15296282 0.00000000 C 9 8 7 2.371856560069 168.78670328 0.00000000 C 8 7 6 2.449133621307 168.20381100 0.00000000 C 7 6 5 2.372101447722 168.36333130 0.00000000 C 6 5 4 2.449023260349 168.50973409 0.00000000 C 5 4 3 2.372126673297 168.52455761 0.00000000 C 4 3 2 2.449177484582 168.51853196 0.00000000 C 3 2 1 2.371949397946 168.25049983 0.00000000 C 2 1 21 2.449439538449 168.30969413 180.00026392 C 40 2 21 2.371707604839 174.12549835 0.00000000 C 2 1 21 2.371872611091 5.88760501 0.00000000 C 1 2 3 2.449401159578 168.30148433 0.00000000 C 23 19 24 2.372076641581 174.09673237 0.00000000 C 19 18 17 2.371816828191 6.07037657 180.00476339 C 25 17 26 2.372362376869 174.35658584 0.00000000 C 17 16 15 2.372387643697 5.29399578 179.99901263 C 27 15 28 2.372587512584 174.66963720 0.00000000 C 15 14 13 2.371581624582 6.06201424 179.99933474 C 29 13 30 2.371779060527 173.41884278 0.00000000 C 13 12 11 2.371667004833 5.84189480 179.99628923 C 31 11 32 2.371872881339 174.34914042 0.00000000 C 11 10 9 2.371898122865 9.09588555 180.00177771 C 10 9 8 2.371819515302 5.92514270 180.00184938 C 34 8 35 2.371778822187 174.32857603 0.00000000 C 8 7 6 2.372064144223 5.82930800 180.00633138 C 36 6 37 2.371955279847 174.20860040 0.00000000 C 6 5 4 2.372275420704 5.62692424 180.00065964 C 38 4 39 2.371857759380 174.24291082 0.00000000 C 4 3 2 2.371999174136 5.83041844 180.00193503 C 32 10 54 2.372102219861 173.97178886 0.00000000 C 43 1 21 2.372218850024 174.19377376 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 ... 69658 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 = 47.93 MB left = 7452.07 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= 3936.298759525715 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.873e-09 Time for diagonalization ... 0.178 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.001e-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 ... 0.207 sec Total time needed ... 0.408 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 ... 375860 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 3.4 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 (C62a.en.tmp) **** Finished Guess after 12.2 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 -2360.3933057970643858 0.00e+00 3.55e-03 7.29e-03 8.22e-03 0.700 1.9 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3947566585875393 -1.45e-03 3.02e-03 6.27e-03 5.83e-03 0.700 2.6 ***Turning on AO-DIIS*** 3 -2360.3960623377879529 -1.31e-03 2.54e-03 5.77e-03 4.11e-03 0.700 1.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -2360.3969818497971573 -9.20e-04 6.43e-03 1.50e-02 2.88e-03 2.5 *** Restarting incremental Fock matrix formation *** 5 -2360.3991525400324463 -2.17e-03 5.03e-04 8.96e-04 1.13e-03 1.5 6 -2360.3993516352957158 -1.99e-04 1.24e-03 2.73e-03 7.58e-04 1.4 7 -2360.3994967101789371 -1.45e-04 2.46e-04 7.63e-04 4.22e-04 1.5 8 -2360.3994605232128379 3.62e-05 2.38e-04 4.99e-04 1.03e-03 1.5 9 -2360.3995081331822803 -4.76e-05 5.89e-05 2.05e-04 8.19e-05 1.9 10 -2360.3995074731601562 6.60e-07 3.00e-05 9.12e-05 1.64e-04 1.7 11 -2360.3995089957415985 -1.52e-06 2.57e-05 6.64e-05 2.26e-05 1.8 12 -2360.3995088412893892 1.54e-07 9.94e-06 3.13e-05 3.17e-05 2.3 13 -2360.3995089809013734 -1.40e-07 1.62e-05 4.34e-05 7.92e-06 2.1 14 -2360.3995090578582676 -7.70e-08 5.01e-06 2.13e-05 8.73e-06 3.8 15 -2360.3995090402922870 1.76e-08 6.12e-06 2.12e-05 2.87e-06 2.1 16 -2360.3995090088401412 3.15e-08 5.87e-06 1.65e-05 3.83e-06 2.2 17 -2360.3995090601702032 -5.13e-08 3.51e-06 1.20e-05 1.03e-06 2.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62a.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.39950909485924 Eh -64229.73602 eV Components: Nuclear Repulsion : 3936.29875952571547 Eh 107112.13472 eV Electronic Energy : -6296.69826862057471 Eh -171341.87074 eV One Electron Energy: -10993.63870743082953 Eh -299152.11783 eV Two Electron Energy: 4696.94043881025482 Eh 127810.24709 eV Virial components: Potential Energy : -4711.18695306129484 Eh -128197.91445 eV Kinetic Energy : 2350.78744396643606 Eh 63968.17843 eV Virial Ratio : 2.00408887037111 DFT components: N(Alpha) : 186.000004953210 electrons N(Beta) : 186.000004953210 electrons N(Total) : 372.000009906421 electrons E(X) : -321.852142984377 Eh E(C) : -12.133601391675 Eh E(XC) : -333.985744376052 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.1330e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1980e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.5083e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8775e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0344e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4524e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 46 sec Finished LeanSCF after 46.7 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 ... C62a.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, -0.0001, -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 -0.023687647 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003224426 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.419972315434 ------------------------- -------------------- ************************************************************ * 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 : 0.000019157 0.000003959 -0.000000001 2 C : 0.000017061 0.000009606 0.000000000 3 C : 0.000013409 0.000014234 0.000000001 4 C : 0.000008364 0.000017347 -0.000000000 5 C : 0.000002915 0.000018917 0.000000000 6 C : -0.000002874 0.000019158 0.000000001 7 C : -0.000008571 0.000017676 0.000000001 8 C : -0.000013491 0.000014127 0.000000000 9 C : -0.000016713 0.000009403 -0.000000001 10 C : -0.000019525 0.000004065 -0.000000001 11 C : -0.000018641 -0.000004038 -0.000000001 12 C : -0.000015991 -0.000008590 0.000000001 13 C : -0.000014539 -0.000014795 0.000000000 14 C : -0.000009046 -0.000019327 -0.000000000 15 C : -0.000002242 -0.000018699 -0.000000000 16 C : 0.000002732 -0.000017417 0.000000001 17 C : 0.000007837 -0.000016796 0.000000002 18 C : 0.000013668 -0.000014981 -0.000000000 19 C : 0.000017633 -0.000009808 -0.000000000 20 C : 0.000019159 -0.000003928 -0.000000002 21 C : 0.000018746 0.000005967 -0.000000000 22 C : 0.000019474 -0.000001929 -0.000000002 23 C : 0.000018289 -0.000007865 -0.000000001 24 C : 0.000015427 -0.000013573 -0.000000000 25 C : 0.000009695 -0.000016497 0.000000001 26 C : 0.000004390 -0.000017187 0.000000002 27 C : -0.000000491 -0.000018181 0.000000000 28 C : -0.000006578 -0.000019559 -0.000000001 29 C : -0.000013243 -0.000016830 0.000000000 30 C : -0.000015692 -0.000010497 0.000000000 31 C : -0.000017711 -0.000005633 0.000000000 32 C : -0.000019951 0.000002039 -0.000000001 33 C : -0.000017896 0.000007775 -0.000000000 34 C : -0.000014607 0.000012578 -0.000000001 35 C : -0.000010434 0.000016750 0.000000001 36 C : -0.000004757 0.000018895 0.000000001 37 C : 0.000000971 0.000019076 0.000000000 38 C : 0.000006625 0.000018053 0.000000001 39 C : 0.000011763 0.000015429 -0.000000000 40 C : 0.000016011 0.000011248 0.000000001 41 C : 0.000014701 0.000012801 0.000000000 42 C : 0.000018022 0.000007783 0.000000000 43 C : 0.000019425 0.000002028 -0.000000001 44 C : 0.000018833 -0.000005861 -0.000000001 45 C : 0.000016588 -0.000011752 -0.000000001 46 C : 0.000011794 -0.000015951 0.000000001 47 C : 0.000005984 -0.000016980 0.000000002 48 C : 0.000001221 -0.000017767 0.000000001 49 C : -0.000004364 -0.000019349 -0.000000000 50 C : -0.000011267 -0.000018364 -0.000000001 51 C : -0.000015349 -0.000012563 0.000000001 52 C : -0.000016678 -0.000007130 0.000000000 53 C : -0.000019579 -0.000002133 -0.000000001 54 C : -0.000018815 0.000006056 -0.000000001 55 C : -0.000015738 0.000010981 -0.000000000 56 C : -0.000011972 0.000015504 0.000000000 57 C : -0.000006750 0.000018418 0.000000002 58 C : -0.000000882 0.000019140 0.000000000 59 C : 0.000004721 0.000018574 -0.000000000 60 C : 0.000010198 0.000016527 0.000000000 61 C : -0.000019955 -0.000000130 -0.000000001 62 C : 0.000019527 -0.000000006 -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 ... 0.0001534831 RMS gradient ... 0.0000112539 MAX gradient ... 0.0000199550 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000843309 0.003050407 0.000000238 2 C : 0.001362435 -0.002682535 -0.000000621 3 C : -0.002095528 0.002076598 0.000001984 4 C : 0.002524511 -0.001455204 -0.000001131 5 C : -0.002787118 0.000383237 0.000000392 6 C : 0.002574388 0.000389279 0.000000368 7 C : -0.002437248 -0.001404554 -0.000000833 8 C : 0.002023718 0.002021229 0.000001421 9 C : -0.001192362 -0.002807519 -0.000000829 10 C : 0.000763313 0.002800127 0.000000664 11 C : -0.000342280 0.002863267 -0.000000235 12 C : 0.001966983 -0.002611715 0.000001238 13 C : -0.002077130 0.002264327 -0.000000911 14 C : 0.002743313 -0.001295069 0.000001335 15 C : -0.003431980 0.000706016 -0.000000390 16 C : 0.002627761 0.000608324 -0.000000670 17 C : -0.002600217 -0.001105770 0.000000825 18 C : 0.002332163 0.002210262 -0.000001196 19 C : -0.001544003 -0.002640204 0.000001016 20 C : 0.000345132 0.002842796 -0.000000413 21 C : 0.001042207 -0.003053357 -0.000000386 22 C : -0.000284899 -0.002874323 0.000000218 23 C : 0.001033799 0.002712756 -0.000000603 24 C : -0.001867776 -0.002431961 0.000001060 25 C : 0.002302329 0.001505231 -0.000000762 26 C : -0.002648342 -0.000620120 0.000000252 27 C : 0.002656457 0.000112631 -0.000000392 28 C : -0.002839798 0.001112329 -0.000000797 29 C : 0.002197787 -0.001869378 0.000001111 30 C : -0.001631327 0.002698505 -0.000001867 31 C : 0.000838181 -0.002758031 0.000000612 32 C : -0.000231151 -0.002729125 -0.000000366 33 C : 0.001196783 0.002749503 0.000001195 34 C : -0.001804173 -0.002431135 -0.000001176 35 C : 0.002371166 0.001552807 0.000001069 36 C : -0.002733315 -0.000799071 -0.000001115 37 C : 0.002843936 -0.000286016 -0.000000266 38 C : -0.002830827 0.000919617 0.000001219 39 C : 0.002164014 -0.002002130 -0.000002038 40 C : -0.001826957 0.002510617 0.000000618 41 C : 0.001833606 -0.002486711 -0.000001030 42 C : -0.001363335 0.002781770 0.000000655 43 C : 0.000176872 -0.002739632 -0.000000074 44 C : -0.000905529 -0.002687914 0.000000550 45 C : 0.001562161 0.002723974 -0.000001247 46 C : -0.002259348 -0.001671825 0.000001036 47 C : 0.002589006 0.001057671 -0.000000354 48 C : -0.002575951 -0.000190514 0.000000899 49 C : 0.003037932 -0.000697455 0.000000612 50 C : -0.002381164 0.001600343 -0.000001747 51 C : 0.001943392 -0.002353702 0.000001724 52 C : -0.000974701 0.002807717 -0.000000656 53 C : 0.000231144 -0.002903697 -0.000000236 54 C : -0.000869255 -0.002818293 -0.000001053 55 C : 0.001804263 0.002455941 0.000000759 56 C : -0.002091618 -0.001936412 -0.000001457 57 C : 0.002728712 0.000888764 0.000001331 58 C : -0.002741264 -0.000317793 0.000000058 59 C : 0.002869620 -0.000826684 -0.000000828 60 C : -0.002454446 0.001589112 0.000001256 61 C : 0.000086556 0.002754790 0.000000198 62 C : -0.000107290 0.002737900 -0.000000234 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000806 0.0000001212 -0.0001790729 Norm of the Cartesian gradient ... 0.0231429317 RMS gradient ... 0.0016969221 MAX gradient ... 0.0034319797 ------- TIMINGS ------- Total SCF gradient time .... 1.260 sec Densities .... 0.042 sec ( 3.4%) One electron gradient .... 0.085 sec ( 6.8%) RI-J Coulomb gradient .... 0.392 sec ( 31.1%) XC gradient .... 0.625 sec ( 49.6%) 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 .... 201 Current Energy .... -2360.419972315 Eh Current gradient norm .... 0.023142932 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 .... 0.996771198 Lowest eigenvalues of augmented Hessian: -0.000773538 0.010203176 0.010237974 0.011098804 0.013148336 Length of the computed step .... 0.080554424 The final length of the internal step .... 0.080554424 Converting the step to Cartesian space: Initial RMS(Int)= 0.0056818710 Transforming coordinates: Iter 0: RMS(Cart)= 0.0068644318 RMS(Int)= 0.0056818504 done Storing new coordinates .... done The predicted energy change is .... -0.000389279 Previously predicted energy change .... -0.001625358 Actually observed energy change .... -0.002126286 Ratio of predicted to observed change .... 1.308195474 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0021262863 0.0000050000 NO RMS gradient 0.0008942978 0.0001000000 NO MAX gradient 0.0024445633 0.0003000000 NO RMS step 0.0056818710 0.0020000000 NO MAX step 0.0271916080 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0144 Max(Angles) 0.17 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 8,C 0) 23.6722 -0.000099 0.0028 23.6751 2. B(C 11,C 0) 24.9472 -0.000289 0.0077 24.9549 3. B(C 11,C 8) 12.2122 -0.000106 0.0032 12.2155 4. B(C 14,C 8) 20.5801 -0.000375 0.0102 20.5903 5. B(C 14,C 0) 20.7016 0.000016 -0.0020 20.6996 6. B(C 14,C 11) 11.0090 -0.000518 0.0144 11.0234 7. B(C 17,C 11) 19.9429 -0.000211 0.0037 19.9466 8. B(C 17,C 8) 24.8980 -0.000089 0.0010 24.8990 9. B(C 17,C 14) 11.1632 0.000263 -0.0101 11.1530 10. B(C 17,C 0) 12.2046 -0.000097 0.0026 12.2072 11. B(C 20,C 0) 1.2550 -0.002445 0.0045 1.2595 12. B(C 21,C 19) 1.2552 -0.001989 0.0043 1.2595 13. B(C 22,C 18) 1.2962 0.000933 -0.0045 1.2917 14. B(C 23,C 17) 1.2552 -0.002114 0.0044 1.2596 15. B(C 24,C 16) 1.2962 0.000904 -0.0047 1.2916 16. B(C 25,C 15) 1.2554 -0.001837 0.0041 1.2596 17. B(C 26,C 14) 1.2962 0.000892 -0.0046 1.2916 18. B(C 27,C 13) 1.2551 -0.001581 0.0043 1.2594 19. B(C 28,C 12) 1.2961 0.001479 -0.0045 1.2916 20. B(C 29,C 11) 1.2549 -0.001721 0.0044 1.2593 21. B(C 30,C 10) 1.2960 0.001054 -0.0044 1.2915 22. B(C 31,C 9) 1.2960 0.001082 -0.0044 1.2916 23. B(C 32,C 8) 1.2551 -0.001909 0.0044 1.2595 24. B(C 33,C 7) 1.2960 0.000969 -0.0044 1.2916 25. B(C 34,C 6) 1.2553 -0.001876 0.0043 1.2596 26. B(C 35,C 5) 1.2960 0.000880 -0.0043 1.2916 27. B(C 36,C 4) 1.2553 -0.002148 0.0044 1.2596 28. B(C 37,C 3) 1.2960 0.000690 -0.0043 1.2917 29. B(C 38,C 2) 1.2552 -0.002228 0.0044 1.2596 30. B(C 39,C 1) 1.2962 0.000734 -0.0044 1.2918 31. B(C 40,C 39) 1.2551 -0.002365 0.0045 1.2595 32. B(C 40,C 2) 1.2961 0.000722 -0.0044 1.2918 33. B(C 41,C 20) 1.2963 0.000797 -0.0044 1.2918 34. B(C 41,C 1) 1.2551 -0.002286 0.0044 1.2595 35. B(C 42,C 0) 1.2962 0.000864 -0.0045 1.2917 36. B(C 43,C 22) 1.2552 -0.001965 0.0043 1.2595 37. B(C 43,C 19) 1.2961 0.000876 -0.0045 1.2916 38. B(C 44,C 23) 1.2963 0.000971 -0.0046 1.2917 39. B(C 44,C 18) 1.2551 -0.002139 0.0044 1.2595 40. B(C 45,C 24) 1.2554 -0.001863 0.0041 1.2595 41. B(C 45,C 17) 1.2963 0.000933 -0.0046 1.2917 42. B(C 46,C 25) 1.2962 0.000887 -0.0047 1.2915 43. B(C 46,C 16) 1.2554 -0.001914 0.0042 1.2596 44. B(C 47,C 26) 1.2555 -0.001748 0.0041 1.2596 45. B(C 47,C 15) 1.2962 0.000849 -0.0046 1.2916 46. B(C 48,C 27) 1.2960 0.001458 -0.0046 1.2915 47. B(C 48,C 14) 1.2550 -0.001681 0.0044 1.2594 48. B(C 49,C 28) 1.2551 -0.001408 0.0042 1.2593 49. B(C 49,C 13) 1.2961 0.001463 -0.0045 1.2916 50. B(C 50,C 29) 1.2961 0.001449 -0.0045 1.2915 51. B(C 50,C 12) 1.2550 -0.001597 0.0043 1.2594 52. B(C 51,C 30) 1.2551 -0.001843 0.0043 1.2594 53. B(C 51,C 11) 1.2960 0.001109 -0.0045 1.2915 54. B(C 52,C 10) 1.2552 -0.001817 0.0043 1.2595 55. B(C 53,C 32) 1.2961 0.001107 -0.0044 1.2916 56. B(C 53,C 9) 1.2551 -0.001829 0.0043 1.2594 57. B(C 54,C 33) 1.2551 -0.002065 0.0044 1.2595 58. B(C 54,C 8) 1.2961 0.000966 -0.0044 1.2916 59. B(C 55,C 34) 1.2960 0.000962 -0.0044 1.2916 60. B(C 55,C 7) 1.2552 -0.001885 0.0043 1.2596 61. B(C 56,C 35) 1.2552 -0.001953 0.0044 1.2595 62. B(C 56,C 6) 1.2960 0.000932 -0.0044 1.2916 63. B(C 57,C 0) 16.4140 0.000071 -0.0007 16.4133 64. B(C 57,C 36) 1.2961 0.000698 -0.0043 1.2917 65. B(C 57,C 5) 1.2554 -0.001744 0.0043 1.2596 66. B(C 57,C 17) 23.5621 -0.000008 0.0000 23.5621 67. B(C 57,C 14) 24.9529 -0.000204 0.0052 24.9581 68. B(C 57,C 11) 21.3421 -0.000239 0.0066 21.3487 69. B(C 57,C 8) 12.2164 -0.000135 0.0032 12.2196 70. B(C 58,C 37) 1.2551 -0.002298 0.0044 1.2596 71. B(C 58,C 4) 1.2961 0.000679 -0.0043 1.2917 72. B(C 59,C 38) 1.2961 0.000711 -0.0044 1.2918 73. B(C 59,C 3) 1.2552 -0.002218 0.0044 1.2596 74. B(C 60,C 52) 1.2960 0.001098 -0.0044 1.2916 75. B(C 60,C 31) 1.2553 -0.001658 0.0042 1.2595 76. B(C 61,C 42) 1.2553 -0.001864 0.0042 1.2595 77. B(C 61,C 21) 1.2961 0.000890 -0.0045 1.2917 78. A(C 20,C 0,C 42) 174.24 -0.000866 -0.06 174.18 79. A(C 39,C 1,C 41) 174.20 -0.000021 -0.01 174.19 80. A(C 38,C 2,C 40) 174.02 0.000319 0.04 174.06 81. A(C 37,C 3,C 59) 174.35 0.000469 -0.03 174.32 82. A(C 36,C 4,C 58) 174.25 -0.000300 -0.01 174.24 83. A(C 35,C 5,C 57) 174.14 -0.000550 0.01 174.14 84. A(C 34,C 6,C 56) 174.22 0.000507 0.02 174.24 85. A(C 33,C 7,C 55) 174.03 0.000191 0.04 174.08 86. A(C 32,C 8,C 54) 174.49 -0.000811 -0.10 174.40 87. A(C 31,C 9,C 53) 174.08 0.000248 0.02 174.10 88. A(C 30,C 10,C 52) 174.43 0.000401 -0.02 174.41 89. A(C 29,C 11,C 51) 174.91 -0.000777 -0.17 174.75 90. A(C 28,C 12,C 50) 173.79 0.000256 0.07 173.85 91. A(C 27,C 13,C 49) 173.48 0.000133 0.12 173.60 92. A(C 26,C 14,C 48) 174.57 -0.000754 -0.10 174.46 93. A(C 25,C 15,C 47) 174.82 0.000443 -0.05 174.77 94. A(C 24,C 16,C 46) 174.48 0.000305 -0.01 174.48 95. A(C 23,C 17,C 45) 173.93 -0.000840 -0.04 173.89 96. A(C 22,C 18,C 44) 173.94 0.000277 0.03 173.97 97. A(C 21,C 19,C 43) 174.28 0.000606 -0.01 174.28 98. A(C 0,C 20,C 41) 174.02 -0.000786 0.01 174.03 99. A(C 19,C 21,C 61) 174.09 0.000231 0.05 174.13 100. A(C 18,C 22,C 43) 174.10 0.000504 0.03 174.12 101. A(C 17,C 23,C 44) 173.64 -0.000717 0.06 173.70 102. A(C 16,C 24,C 45) 174.36 0.000002 -0.00 174.35 103. A(C 15,C 25,C 46) 174.70 0.000474 -0.02 174.68 104. A(C 14,C 26,C 47) 174.67 -0.000166 -0.10 174.57 105. A(C 13,C 27,C 48) 173.88 0.000033 0.06 173.94 106. A(C 12,C 28,C 49) 173.42 0.000131 0.17 173.59 107. A(C 11,C 29,C 50) 174.40 -0.000239 -0.11 174.29 108. A(C 10,C 30,C 51) 174.35 0.000021 -0.05 174.30 109. A(C 9,C 31,C 60) 173.97 0.000322 0.06 174.03 110. A(C 8,C 32,C 53) 174.08 -0.000542 -0.02 174.06 111. A(C 7,C 33,C 54) 174.33 0.000127 -0.05 174.28 112. A(C 6,C 34,C 55) 173.98 0.000378 0.07 174.05 113. A(C 5,C 35,C 56) 174.21 -0.000076 0.03 174.24 114. A(C 4,C 36,C 57) 174.36 -0.000507 -0.03 174.32 115. A(C 3,C 37,C 58) 174.24 0.000263 -0.02 174.23 116. A(C 2,C 38,C 59) 174.35 0.000577 -0.02 174.33 117. A(C 1,C 39,C 40) 174.13 0.000170 0.01 174.14 118. A(C 2,C 40,C 39) 174.28 0.000441 -0.02 174.26 119. A(C 1,C 41,C 20) 174.16 -0.000319 -0.00 174.16 120. A(C 0,C 42,C 61) 174.19 -0.000362 -0.02 174.17 121. A(C 19,C 43,C 22) 174.11 0.000562 0.03 174.13 122. A(C 18,C 44,C 23) 174.07 0.000072 0.01 174.08 123. A(C 17,C 45,C 24) 174.00 -0.000479 0.02 174.02 124. A(C 16,C 46,C 25) 174.71 0.000487 -0.02 174.69 125. A(C 15,C 47,C 26) 174.66 0.000058 -0.05 174.61 126. A(C 14,C 48,C 27) 173.97 -0.000397 -0.01 173.95 127. A(C 13,C 49,C 28) 173.55 0.000278 0.14 173.69 128. A(C 12,C 50,C 29) 174.04 0.000010 0.03 174.07 129. A(C 11,C 51,C 30) 174.73 -0.000162 -0.13 174.60 130. A(C 10,C 52,C 60) 173.93 0.000230 0.08 174.01 131. A(C 9,C 53,C 32) 174.07 -0.000152 0.04 174.11 132. A(C 8,C 54,C 33) 174.27 -0.000312 -0.05 174.23 133. A(C 7,C 55,C 34) 174.27 0.000532 0.01 174.27 134. A(C 6,C 56,C 35) 174.11 0.000271 0.02 174.14 135. A(C 5,C 57,C 36) 174.38 -0.000886 -0.04 174.34 136. A(C 4,C 58,C 37) 174.30 -0.000004 0.00 174.30 137. A(C 3,C 59,C 38) 174.08 0.000347 0.03 174.11 138. A(C 31,C 60,C 52) 174.02 0.000359 0.07 174.09 139. A(C 21,C 61,C 42) 174.19 -0.000008 0.00 174.19 140. D(C 41,C 20,C 0,C 42) 0.00 -0.000000 0.00 0.00 141. D(C 61,C 21,C 19,C 43) -0.00 0.000000 0.00 -0.00 142. D(C 43,C 22,C 18,C 44) 0.01 0.000000 -0.00 0.01 143. D(C 44,C 23,C 17,C 45) -0.01 0.000000 0.00 -0.01 144. D(C 45,C 24,C 16,C 46) 0.01 0.000000 0.00 0.01 145. D(C 46,C 25,C 15,C 47) -0.01 -0.000000 0.00 -0.01 146. D(C 47,C 26,C 14,C 48) 0.00 -0.000000 0.00 0.00 147. D(C 48,C 27,C 13,C 49) 0.02 -0.000000 -0.00 0.01 148. D(C 49,C 28,C 12,C 50) -0.01 0.000000 -0.00 -0.02 149. D(C 50,C 29,C 11,C 51) 0.03 -0.000000 -0.00 0.03 150. D(C 51,C 30,C 10,C 52) -0.01 -0.000000 0.00 -0.01 151. D(C 60,C 31,C 9,C 53) 0.01 0.000000 0.00 0.01 152. D(C 53,C 32,C 8,C 54) -0.02 0.000000 0.00 -0.02 153. D(C 54,C 33,C 7,C 55) 0.02 0.000000 -0.00 0.02 154. D(C 55,C 34,C 6,C 56) -0.01 0.000000 0.00 -0.01 155. D(C 56,C 35,C 5,C 57) 0.01 -0.000000 0.00 0.01 156. D(C 57,C 36,C 4,C 58) 0.01 -0.000000 -0.00 0.00 157. D(C 58,C 37,C 3,C 59) -0.02 -0.000000 -0.00 -0.02 158. D(C 59,C 38,C 2,C 40) 0.03 0.000000 -0.00 0.03 159. D(C 40,C 39,C 1,C 41) -0.01 -0.000000 0.00 -0.01 160. D(C 2,C 40,C 39,C 1) 0.01 -0.000000 -0.00 0.01 161. D(C 39,C 40,C 2,C 38) -0.02 -0.000000 -0.00 -0.02 162. D(C 1,C 41,C 20,C 0) -0.01 -0.000000 0.00 -0.01 163. D(C 20,C 41,C 1,C 39) 0.01 -0.000000 -0.00 0.01 164. D(C 61,C 42,C 0,C 20) -0.00 -0.000000 0.00 -0.00 165. D(C 19,C 43,C 22,C 18) -0.01 0.000000 0.00 -0.01 166. D(C 22,C 43,C 19,C 21) 0.01 0.000000 -0.00 0.01 167. D(C 18,C 44,C 23,C 17) 0.02 0.000000 -0.00 0.02 168. D(C 23,C 44,C 18,C 22) -0.02 0.000000 0.00 -0.02 169. D(C 17,C 45,C 24,C 16) -0.01 0.000000 0.00 -0.01 170. D(C 24,C 45,C 17,C 23) 0.02 0.000000 -0.00 0.02 171. D(C 16,C 46,C 25,C 15) 0.01 -0.000000 0.00 0.01 172. D(C 25,C 46,C 16,C 24) -0.01 0.000000 0.00 -0.01 173. D(C 15,C 47,C 26,C 14) -0.01 -0.000000 0.00 -0.01 174. D(C 26,C 47,C 15,C 25) 0.01 -0.000000 0.00 0.01 175. D(C 14,C 48,C 27,C 13) -0.01 -0.000000 -0.00 -0.01 176. D(C 27,C 48,C 14,C 26) 0.01 -0.000000 -0.00 0.01 177. D(C 13,C 49,C 28,C 12) 0.02 0.000000 -0.00 0.02 178. D(C 28,C 49,C 13,C 27) -0.02 -0.000000 -0.00 -0.02 179. D(C 12,C 50,C 29,C 11) -0.03 -0.000000 -0.00 -0.03 180. D(C 29,C 50,C 12,C 28) 0.02 0.000000 -0.00 0.02 181. D(C 11,C 51,C 30,C 10) 0.01 -0.000000 -0.00 0.01 182. D(C 30,C 51,C 11,C 29) -0.02 -0.000000 -0.00 -0.02 183. D(C 60,C 52,C 10,C 30) -0.00 -0.000000 0.00 -0.00 184. D(C 9,C 53,C 32,C 8) 0.02 0.000000 0.00 0.02 185. D(C 32,C 53,C 9,C 31) -0.01 0.000000 0.00 -0.01 186. D(C 8,C 54,C 33,C 7) -0.02 0.000000 0.00 -0.02 187. D(C 33,C 54,C 8,C 32) 0.01 0.000000 0.00 0.01 188. D(C 7,C 55,C 34,C 6) 0.02 0.000000 -0.00 0.02 189. D(C 34,C 55,C 7,C 33) -0.02 0.000000 0.00 -0.02 190. D(C 6,C 56,C 35,C 5) -0.02 -0.000000 0.00 -0.02 191. D(C 35,C 56,C 6,C 34) 0.02 0.000000 0.00 0.02 192. D(C 5,C 57,C 36,C 4) -0.00 -0.000000 0.00 -0.00 193. D(C 36,C 57,C 5,C 35) -0.00 -0.000000 0.00 -0.00 194. D(C 4,C 58,C 37,C 3) 0.02 -0.000000 -0.00 0.02 195. D(C 37,C 58,C 4,C 36) -0.01 -0.000000 -0.00 -0.01 196. D(C 3,C 59,C 38,C 2) -0.03 -0.000000 -0.00 -0.03 197. D(C 38,C 59,C 3,C 37) 0.02 -0.000000 -0.00 0.02 198. D(C 31,C 60,C 52,C 10) 0.00 -0.000000 0.00 0.00 199. D(C 52,C 60,C 31,C 9) -0.00 -0.000000 0.00 -0.00 200. D(C 21,C 61,C 42,C 0) -0.00 -0.000000 0.00 -0.00 201. D(C 42,C 61,C 21,C 19) 0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.217 %) Internal coordinates : 0.000 s ( 0.413 %) B/P matrices and projection : 0.007 s (52.386 %) Hessian update/contruction : 0.001 s ( 5.235 %) Making the step : 0.004 s (24.683 %) Converting the step to Cartesian: 0.001 s ( 3.876 %) Storing new data : 0.000 s ( 0.273 %) Checking convergence : 0.000 s ( 0.687 %) Final printing : 0.002 s (12.208 %) Total time : 0.014 s Time for energy+gradient : 110.288 s Time for complete geometry iter : 122.923 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.383112 2.545465 -0.000194 C 11.051627 6.101896 -0.000104 C 8.691211 9.117870 0.000004 C 5.560512 11.268361 0.000068 C 1.902569 12.403721 0.000146 C -1.896075 12.409425 0.000181 C -5.553676 11.275058 0.000149 C -8.675929 9.113154 0.000036 C -11.025305 6.088693 -0.000101 C -12.358627 2.533334 -0.000182 C -12.345897 -2.534471 -0.000171 C -11.016446 -6.126769 -0.000065 C -8.739570 -9.165538 0.000018 C -5.596366 -11.347788 0.000100 C -1.946649 -12.392066 0.000168 C 1.883919 -12.323546 0.000212 C 5.517954 -11.213774 0.000182 C 8.708053 -9.095365 0.000029 C 11.059472 -6.114792 -0.000106 C 12.389434 -2.523966 -0.000210 C 12.065731 3.764325 -0.000168 C 12.580560 -1.279033 -0.000224 C 11.629696 -4.955823 -0.000151 C 9.590006 -8.196081 -0.000016 C 6.660123 -10.610854 0.000136 C 3.117478 -12.069011 0.000215 C -0.658878 -12.490884 0.000189 C -4.428888 -11.820041 0.000118 C -7.767035 -10.015407 0.000050 C -10.366716 -7.205504 -0.000048 C -12.017938 -3.783679 -0.000136 C -12.555004 1.256747 -0.000202 C -11.586919 4.961344 -0.000125 C -9.566266 8.177447 -0.000022 C -6.657214 10.667829 0.000122 C -3.162045 12.153279 0.000175 C 0.649286 12.530129 0.000159 C 4.371411 11.772912 0.000107 C 7.729509 9.931297 0.000007 C 10.362772 7.194705 -0.000064 C 9.585781 8.185999 -0.000038 C 11.611877 4.973807 -0.000131 C 12.580206 1.268880 -0.000217 C 12.067072 -3.774692 -0.000180 C 10.387819 -7.180230 -0.000075 C 7.710702 -9.916118 0.000094 C 4.352608 -11.691753 0.000200 C 0.600516 -12.468107 0.000213 C -3.187204 -12.175171 0.000150 C -6.732185 -10.732968 0.000058 C -9.593632 -8.240069 0.000002 C -11.578737 -4.964060 -0.000108 C -12.545544 -1.290926 -0.000195 C -12.040122 3.751828 -0.000167 C -10.339216 7.183035 -0.000055 C -7.718164 9.931176 0.000068 C -4.365287 11.780920 0.000181 C -0.642432 12.531960 0.000173 C 3.168293 12.145777 0.000120 C 6.665691 10.664070 0.000049 C -12.616078 -0.001270 -0.000202 C 12.645039 0.011008 -0.000229 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.400691 4.810231 -0.000367 1 C 6.0000 0 12.011 20.884549 11.530912 -0.000196 2 C 6.0000 0 12.011 16.424009 17.230276 0.000008 3 C 6.0000 0 12.011 10.507844 21.294117 0.000128 4 C 6.0000 0 12.011 3.595335 23.439635 0.000275 5 C 6.0000 0 12.011 -3.583062 23.450415 0.000342 6 C 6.0000 0 12.011 -10.494926 21.306771 0.000282 7 C 6.0000 0 12.011 -16.395129 17.221364 0.000069 8 C 6.0000 0 12.011 -20.834808 11.505962 -0.000190 9 C 6.0000 0 12.011 -23.354420 4.787307 -0.000344 10 C 6.0000 0 12.011 -23.330365 -4.789456 -0.000323 11 C 6.0000 0 12.011 -20.818065 -11.577916 -0.000124 12 C 6.0000 0 12.011 -16.515395 -17.320357 0.000033 13 C 6.0000 0 12.011 -10.575598 -21.444211 0.000189 14 C 6.0000 0 12.011 -3.678633 -23.417611 0.000318 15 C 6.0000 0 12.011 3.560090 -23.288127 0.000401 16 C 6.0000 0 12.011 10.427422 -21.190961 0.000344 17 C 6.0000 0 12.011 16.455835 -17.187749 0.000054 18 C 6.0000 0 12.011 20.899373 -11.555282 -0.000201 19 C 6.0000 0 12.011 23.412638 -4.769605 -0.000398 20 C 6.0000 0 12.011 22.800927 7.113544 -0.000317 21 C 6.0000 0 12.011 23.773814 -2.417021 -0.000423 22 C 6.0000 0 12.011 21.976941 -9.365148 -0.000286 23 C 6.0000 0 12.011 18.122485 -15.488348 -0.000030 24 C 6.0000 0 12.011 12.585808 -20.051607 0.000257 25 C 6.0000 0 12.011 5.891180 -22.807126 0.000406 26 C 6.0000 0 12.011 -1.245100 -23.604349 0.000358 27 C 6.0000 0 12.011 -8.369385 -22.336641 0.000224 28 C 6.0000 0 12.011 -14.677569 -18.926376 0.000094 29 C 6.0000 0 12.011 -19.590255 -13.616428 -0.000091 30 C 6.0000 0 12.011 -22.710612 -7.150117 -0.000257 31 C 6.0000 0 12.011 -23.725518 2.374908 -0.000381 32 C 6.0000 0 12.011 -21.896104 9.375582 -0.000237 33 C 6.0000 0 12.011 -18.077624 15.453135 -0.000041 34 C 6.0000 0 12.011 -12.580311 20.159275 0.000231 35 C 6.0000 0 12.011 -5.975400 22.966370 0.000331 36 C 6.0000 0 12.011 1.226972 23.678512 0.000301 37 C 6.0000 0 12.011 8.260769 22.247580 0.000203 38 C 6.0000 0 12.011 14.606655 18.767431 0.000014 39 C 6.0000 0 12.011 19.582801 13.596022 -0.000121 40 C 6.0000 0 12.011 18.114502 15.469297 -0.000072 41 C 6.0000 0 12.011 21.943267 9.399134 -0.000248 42 C 6.0000 0 12.011 23.773144 2.397835 -0.000410 43 C 6.0000 0 12.011 22.803461 -7.133134 -0.000339 44 C 6.0000 0 12.011 19.630134 -13.568668 -0.000141 45 C 6.0000 0 12.011 14.571115 -18.738747 0.000177 46 C 6.0000 0 12.011 8.225236 -22.094211 0.000379 47 C 6.0000 0 12.011 1.134811 -23.561308 0.000403 48 C 6.0000 0 12.011 -6.022943 -23.007738 0.000284 49 C 6.0000 0 12.011 -12.721985 -20.282369 0.000110 50 C 6.0000 0 12.011 -18.129338 -15.571473 0.000004 51 C 6.0000 0 12.011 -21.880643 -9.380714 -0.000203 52 C 6.0000 0 12.011 -23.707642 -2.439497 -0.000368 53 C 6.0000 0 12.011 -22.752533 7.089928 -0.000315 54 C 6.0000 0 12.011 -19.538286 13.573969 -0.000105 55 C 6.0000 0 12.011 -14.585216 18.767202 0.000129 56 C 6.0000 0 12.011 -8.249196 22.262712 0.000341 57 C 6.0000 0 12.011 -1.214020 23.681973 0.000327 58 C 6.0000 0 12.011 5.987206 22.952192 0.000228 59 C 6.0000 0 12.011 12.596331 20.152172 0.000093 60 C 6.0000 0 12.011 -23.840932 -0.002400 -0.000382 61 C 6.0000 0 12.011 23.895660 0.020803 -0.000433 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.797506262868 0.00000000 0.00000000 C 2 1 0 3.829838203376 162.47721401 0.00000000 C 3 2 1 3.798143640700 162.53342806 0.00000000 C 4 3 2 3.830089275341 162.75805709 0.00000000 C 5 4 3 3.798648463848 162.84263818 0.00000000 C 6 5 4 3.829468892508 162.68322034 0.00000000 C 7 6 5 3.797669413690 162.53131241 0.00000000 C 8 7 6 3.829743278221 162.53919949 0.00000000 C 9 8 7 3.797146677201 162.71714602 0.00000000 C 10 9 8 5.067820677212 159.29916730 0.00000000 C 11 10 9 3.830411235777 159.83521096 0.00000000 C 12 11 10 3.797140530080 163.46538038 0.00000000 C 13 12 11 3.826480207988 161.61462015 0.00000000 C 14 13 12 3.796175972870 161.19589666 0.00000000 C 15 14 13 3.831180084680 163.00802288 0.00000000 C 16 15 14 3.799711693708 164.04300911 0.00000000 C 17 16 15 3.829410640438 163.39533089 0.00000000 C 18 17 16 3.796443933526 161.85688106 0.00000000 C 19 18 17 3.829207342412 162.05307963 0.00000000 C 1 2 3 1.259504756433 5.93005186 179.99948973 C 20 19 18 1.259519366365 168.40455663 0.00000000 C 19 18 17 1.291652082508 167.92721183 0.00000000 C 18 17 16 1.259584726479 168.02897421 0.00000000 C 17 16 15 1.291534836695 169.15340074 0.00000000 C 16 15 14 1.259546274513 169.36589603 0.00000000 C 15 14 13 1.291556085873 168.42081638 0.00000000 C 14 13 12 1.259375995060 167.25240016 0.00000000 C 13 12 11 1.291549960655 167.99253070 0.00000000 C 12 11 10 1.259291815452 169.24785879 0.00000000 C 11 10 9 1.291541329162 165.43380174 0.00000000 C 10 9 8 1.291602824373 168.18831971 0.00000000 C 9 8 7 1.259493669460 168.64144312 0.00000000 C 8 7 6 1.291606768860 168.27618663 0.00000000 C 7 6 5 1.259572586311 168.40866318 0.00000000 C 6 5 4 1.291623748363 168.47564006 0.00000000 C 5 4 3 1.259642405641 168.51607636 0.00000000 C 4 3 2 1.291717149013 168.50681160 0.00000000 C 3 2 1 1.259577538901 168.27328464 0.00000000 C 2 1 21 1.291802689516 168.29990752 180.00050708 C 40 2 21 1.259515185012 174.13554306 0.00000000 C 2 1 21 1.259548598295 5.88535842 0.00000000 C 1 2 3 1.291710360064 168.25138160 0.00000000 C 23 19 24 1.259510879999 174.12206767 0.00000000 C 19 18 17 1.259474287544 6.04309395 180.00439135 C 25 17 26 1.259513270817 174.35216623 0.00000000 C 17 16 15 1.259562314607 5.31972672 179.99994604 C 27 15 28 1.259600435022 174.57588227 0.00000000 C 15 14 13 1.259373539757 6.04999040 179.99887834 C 29 13 30 1.259289366679 173.58806680 0.00000000 C 13 12 11 1.259331121258 5.85879496 179.99594347 C 31 11 32 1.259442800555 174.30069141 0.00000000 C 11 10 9 1.259468937426 8.97687210 180.00233149 C 10 9 8 1.259433940433 5.90800803 180.00204970 C 34 8 35 1.259486200481 174.28091409 0.00000000 C 8 7 6 1.259552882947 5.80105405 180.00634236 C 36 6 37 1.259539976413 174.24292602 0.00000000 C 6 5 4 1.259617492264 5.66859635 180.00055197 C 38 4 39 1.259571178174 174.22685457 0.00000000 C 4 3 2 1.259599049664 5.81635691 180.00136346 C 32 10 54 1.259498827498 174.03417726 0.00000000 C 43 1 21 1.259540925427 174.17383415 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.176246828671 0.00000000 0.00000000 C 2 1 0 7.237345341610 162.47721401 0.00000000 C 3 2 1 7.177451298218 162.53342806 0.00000000 C 4 3 2 7.237819798863 162.75805709 0.00000000 C 5 4 3 7.178405275714 162.84263818 0.00000000 C 6 5 4 7.236647445211 162.68322034 0.00000000 C 7 6 5 7.176555139044 162.53131241 0.00000000 C 8 7 6 7.237165959064 162.53919949 0.00000000 C 9 8 7 7.175567310240 162.71714602 0.00000000 C 10 9 8 9.576793175755 159.29916730 0.00000000 C 11 10 9 7.238428215913 159.83521096 0.00000000 C 12 11 10 7.175555693864 163.46538038 0.00000000 C 13 12 11 7.230999649968 161.61462015 0.00000000 C 14 13 12 7.173732944897 161.19589666 0.00000000 C 15 14 13 7.239881129779 163.00802288 0.00000000 C 16 15 14 7.180414488967 164.04300911 0.00000000 C 17 16 15 7.236537364752 163.39533089 0.00000000 C 18 17 16 7.174239317152 161.85688106 0.00000000 C 19 18 17 7.236153187158 162.05307963 0.00000000 C 1 2 3 2.380119054029 5.93005186 179.99948973 C 20 19 18 2.380146662800 168.40455663 0.00000000 C 19 18 17 2.440868696250 167.92721183 0.00000000 C 18 17 16 2.380270175515 168.02897421 0.00000000 C 17 16 15 2.440647133772 169.15340074 0.00000000 C 16 15 14 2.380197511830 169.36589603 0.00000000 C 15 14 13 2.440687288900 168.42081638 0.00000000 C 14 13 12 2.379875730297 167.25240016 0.00000000 C 13 12 11 2.440675713914 167.99253070 0.00000000 C 12 11 10 2.379716653894 169.24785879 0.00000000 C 11 10 9 2.440659402757 165.43380174 0.00000000 C 10 9 8 2.440775611863 168.18831971 0.00000000 C 9 8 7 2.380098102687 168.64144312 0.00000000 C 8 7 6 2.440783065864 168.27618663 0.00000000 C 7 6 5 2.380247233922 168.40866318 0.00000000 C 6 5 4 2.440815152474 168.47564006 0.00000000 C 5 4 3 2.380379173336 168.51607636 0.00000000 C 4 3 2 2.440991654125 168.50681160 0.00000000 C 3 2 1 2.380256592961 168.27328464 0.00000000 C 2 1 21 2.441153302247 168.29990752 180.00050708 C 40 2 21 2.380138761187 174.13554306 0.00000000 C 2 1 21 2.380201903141 5.88535842 0.00000000 C 1 2 3 2.440978824870 168.25138160 0.00000000 C 23 19 24 2.380130625893 174.12206767 0.00000000 C 19 18 17 2.380061476174 6.04309395 180.00439135 C 25 17 26 2.380135143883 174.35216623 0.00000000 C 17 16 15 2.380227823214 5.31972672 179.99994604 C 27 15 28 2.380299860360 174.57588227 0.00000000 C 15 14 13 2.379871090448 6.04999040 179.99887834 C 29 13 30 2.379712026383 173.58806680 0.00000000 C 13 12 11 2.379790931101 5.85879496 179.99594347 C 31 11 32 2.380001974387 174.30069141 0.00000000 C 11 10 9 2.380051365915 8.97687210 180.00233149 C 10 9 8 2.379985231184 5.90800803 180.00204970 C 34 8 35 2.380083988362 174.28091409 0.00000000 C 8 7 6 2.380209999961 5.80105405 180.00634236 C 36 6 37 2.380185610146 174.24292602 0.00000000 C 6 5 4 2.380332093876 5.66859635 180.00055197 C 38 4 39 2.380244572929 174.22685457 0.00000000 C 4 3 2 2.380297242413 5.81635691 180.00136346 C 32 10 54 2.380107849966 174.03417726 0.00000000 C 43 1 21 2.380187403523 174.17383415 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 ... 28152 Total number of primitive shell pairs ... 624650 Primitive shell pairs kept ... 69622 la=0 lb=0: 7940 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= 3936.431331721164 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.251e-09 Time for diagonalization ... 0.175 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.018e-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 ... 0.201 sec Total time needed ... 0.398 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 ... 375858 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 3.4 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 (C62a.en.tmp) **** Finished Guess after 12.3 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 -2360.3976123603715678 0.00e+00 1.77e-03 3.26e-03 6.20e-03 0.700 1.7 Warning: op=0 Small HOMO/LUMO gap ( 0.029) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3981633459088698 -5.51e-04 1.53e-03 2.87e-03 4.38e-03 0.700 2.9 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -2360.3986651299510413 -5.02e-04 4.34e-03 8.97e-03 3.08e-03 3.0 *** Restarting incremental Fock matrix formation *** 4 -2360.3998145974674117 -1.15e-03 5.51e-04 1.14e-03 8.50e-04 1.4 5 -2360.3999328652771510 -1.18e-04 9.58e-04 1.95e-03 5.96e-04 1.4 6 -2360.3999951086398141 -6.22e-05 4.37e-04 1.53e-03 5.11e-04 1.6 7 -2360.3999662074420485 2.89e-05 4.09e-04 8.73e-04 6.13e-04 1.5 8 -2360.4000305539111650 -6.43e-05 1.00e-04 5.99e-04 9.00e-05 1.6 9 -2360.4000257115640125 4.84e-06 7.08e-05 3.98e-04 1.59e-04 1.8 10 -2360.4000319212982504 -6.21e-06 3.33e-05 1.73e-04 4.49e-05 1.8 11 -2360.4000313583819661 5.63e-07 2.34e-05 1.24e-04 5.64e-05 2.7 12 -2360.4000321035964589 -7.45e-07 1.29e-05 5.91e-05 1.16e-05 1.9 13 -2360.4000320873683449 1.62e-08 7.55e-06 3.91e-05 1.31e-05 2.0 14 -2360.4000321724333844 -8.51e-08 4.81e-06 1.81e-05 4.20e-06 2.1 15 -2360.4000321321336742 4.03e-08 5.10e-06 1.15e-05 7.18e-06 2.1 16 -2360.4000321980302033 -6.59e-08 2.69e-06 7.64e-06 9.84e-07 2.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62a.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40003222875748 Eh -64229.75025 eV Components: Nuclear Repulsion : 3936.43133172116450 Eh 107115.74220 eV Electronic Energy : -6296.83136394992198 Eh -171345.49245 eV One Electron Energy: -10993.86871934725968 Eh -299158.37677 eV Two Electron Energy: 4697.03735539733771 Eh 127812.88432 eV Virial components: Potential Energy : -4711.13735611600350 Eh -128196.56485 eV Kinetic Energy : 2350.73732388724648 Eh 63966.81459 eV Virial Ratio : 2.00411050109399 DFT components: N(Alpha) : 186.000002923773 electrons N(Beta) : 186.000002923773 electrons N(Total) : 372.000005847547 electrons E(X) : -321.838747469809 Eh E(C) : -12.134711268381 Eh E(XC) : -333.973458738190 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.5897e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.6410e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6889e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0793e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.8438e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1782e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 43 sec Finished LeanSCF after 43.6 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 ... C62a.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, -0.0001, -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 -0.023689465 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003224941 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420496752924 ------------------------- -------------------- ************************************************************ * 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 : 0.000019227 0.000003968 -0.000000001 2 C : 0.000017077 0.000009612 -0.000000000 3 C : 0.000013391 0.000014220 0.000000001 4 C : 0.000008385 0.000017362 -0.000000000 5 C : 0.000002913 0.000018970 0.000000001 6 C : -0.000002889 0.000019156 0.000000001 7 C : -0.000008532 0.000017578 0.000000001 8 C : -0.000013446 0.000014141 0.000000000 9 C : -0.000016860 0.000009470 -0.000000001 10 C : -0.000019430 0.000004023 -0.000000001 11 C : -0.000018696 -0.000003987 -0.000000001 12 C : -0.000016284 -0.000008797 0.000000000 13 C : -0.000014329 -0.000014705 0.000000000 14 C : -0.000008963 -0.000019010 0.000000000 15 C : -0.000002346 -0.000018865 0.000000000 16 C : 0.000002772 -0.000017596 0.000000001 17 C : 0.000007880 -0.000016826 0.000000002 18 C : 0.000013685 -0.000014936 -0.000000000 19 C : 0.000017564 -0.000009762 -0.000000001 20 C : 0.000019111 -0.000003930 -0.000000002 21 C : 0.000018785 0.000005973 -0.000000001 22 C : 0.000019428 -0.000001948 -0.000000002 23 C : 0.000018222 -0.000007830 -0.000000001 24 C : 0.000015385 -0.000013502 -0.000000000 25 C : 0.000009746 -0.000016490 0.000000001 26 C : 0.000004433 -0.000017311 0.000000002 27 C : -0.000000538 -0.000018413 0.000000001 28 C : -0.000006622 -0.000019371 -0.000000000 29 C : -0.000012970 -0.000016570 0.000000000 30 C : -0.000015839 -0.000010685 -0.000000000 31 C : -0.000017912 -0.000005657 -0.000000000 32 C : -0.000019786 0.000002013 -0.000000002 33 C : -0.000017975 0.000007790 -0.000000000 34 C : -0.000014656 0.000012653 -0.000000001 35 C : -0.000010354 0.000016657 0.000000001 36 C : -0.000004772 0.000018835 0.000000001 37 C : 0.000000968 0.000019145 0.000000001 38 C : 0.000006637 0.000018081 0.000000001 39 C : 0.000011767 0.000015419 -0.000000001 40 C : 0.000016010 0.000011254 0.000000000 41 C : 0.000014709 0.000012801 0.000000000 42 C : 0.000018041 0.000007803 -0.000000000 43 C : 0.000019472 0.000002012 -0.000000002 44 C : 0.000018766 -0.000005853 -0.000000001 45 C : 0.000016546 -0.000011687 -0.000000001 46 C : 0.000011811 -0.000015917 0.000000001 47 C : 0.000006047 -0.000017053 0.000000002 48 C : 0.000001208 -0.000017988 0.000000001 49 C : -0.000004457 -0.000019345 0.000000000 50 C : -0.000011071 -0.000018022 -0.000000001 51 C : -0.000015278 -0.000012643 0.000000001 52 C : -0.000016989 -0.000007244 -0.000000000 53 C : -0.000019474 -0.000002079 -0.000000002 54 C : -0.000018799 0.000006009 -0.000000001 55 C : -0.000015845 0.000011078 -0.000000000 56 C : -0.000011910 0.000015461 0.000000000 57 C : -0.000006732 0.000018333 0.000000002 58 C : -0.000000908 0.000019197 0.000000001 59 C : 0.000004740 0.000018605 0.000000000 60 C : 0.000010192 0.000016518 0.000000000 61 C : -0.000019785 -0.000000098 -0.000000002 62 C : 0.000019529 -0.000000017 -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 ... 0.0001534675 RMS gradient ... 0.0000112528 MAX gradient ... 0.0000197861 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000335562 0.001071622 0.000000183 2 C : 0.000542401 -0.001097864 -0.000000586 3 C : -0.000788745 0.000880090 0.000001982 4 C : 0.000967590 -0.000615204 -0.000001123 5 C : -0.001066287 0.000161261 0.000000390 6 C : 0.000972059 0.000186965 0.000000389 7 C : -0.000897602 -0.000585739 -0.000000803 8 C : 0.000762572 0.000816163 0.000001367 9 C : -0.000379609 -0.001162517 -0.000000838 10 C : 0.000336452 0.001070232 0.000000658 11 C : -0.000024195 0.001144873 -0.000000172 12 C : 0.001009837 -0.001024893 0.000001285 13 C : -0.000814011 0.000935327 -0.000000977 14 C : 0.001069318 -0.000548164 0.000001327 15 C : -0.001333374 0.000389282 -0.000000350 16 C : 0.000985543 0.000332920 -0.000000720 17 C : -0.000982554 -0.000369099 0.000000796 18 C : 0.000853169 0.000760748 -0.000001115 19 C : -0.000601768 -0.001031265 0.000000955 20 C : 0.000056925 0.001107562 -0.000000381 21 C : 0.000467071 -0.001150681 -0.000000318 22 C : -0.000115102 -0.001132556 0.000000228 23 C : 0.000382421 0.001112412 -0.000000544 24 C : -0.000633172 -0.001005186 0.000000967 25 C : 0.000830197 0.000635883 -0.000000717 26 C : -0.000966269 -0.000187465 0.000000294 27 C : 0.001033816 0.000122299 -0.000000455 28 C : -0.001078875 0.000507982 -0.000000772 29 C : 0.000901156 -0.000803424 0.000001162 30 C : -0.000632587 0.001043017 -0.000001904 31 C : 0.000287642 -0.001139211 0.000000543 32 C : -0.000090061 -0.001091755 -0.000000376 33 C : 0.000408014 0.001072809 0.000001174 34 C : -0.000654660 -0.000968419 -0.000001121 35 C : 0.000883188 0.000631475 0.000000997 36 C : -0.001030296 -0.000346900 -0.000001130 37 C : 0.001065251 -0.000129735 -0.000000247 38 C : -0.001071272 0.000347706 0.000001218 39 C : 0.000815306 -0.000873377 -0.000002055 40 C : -0.000720947 0.001002662 0.000000580 41 C : 0.000681619 -0.001025013 -0.000001001 42 C : -0.000580528 0.001103456 0.000000582 43 C : 0.000048860 -0.001148195 -0.000000030 44 C : -0.000375244 -0.001065010 0.000000506 45 C : 0.000503867 0.001137292 -0.000001166 46 C : -0.000910545 -0.000662343 0.000000964 47 C : 0.000901275 0.000457530 -0.000000392 48 C : -0.000978685 -0.000069006 0.000000975 49 C : 0.001125578 -0.000323088 0.000000603 50 C : -0.000978875 0.000717867 -0.000001720 51 C : 0.000790362 -0.000914210 0.000001714 52 C : -0.000323057 0.001153884 -0.000000649 53 C : 0.000032998 -0.001135195 -0.000000287 54 C : -0.000318402 -0.001097195 -0.000001023 55 C : 0.000704878 0.000933742 0.000000753 56 C : -0.000761215 -0.000822151 -0.000001391 57 C : 0.000997360 0.000315742 0.000001325 58 C : -0.001123124 -0.000168531 0.000000046 59 C : 0.001093245 -0.000334251 -0.000000827 60 C : -0.000941953 0.000682434 0.000001256 61 C : 0.000077350 0.001093680 0.000000232 62 C : -0.000078741 0.001098728 -0.000000260 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000032 0.0000000896 -0.0001299428 Norm of the Cartesian gradient ... 0.0090682464 RMS gradient ... 0.0006649161 MAX gradient ... 0.0013333738 ------- TIMINGS ------- Total SCF gradient time .... 1.264 sec Densities .... 0.042 sec ( 3.3%) One electron gradient .... 0.085 sec ( 6.8%) RI-J Coulomb gradient .... 0.393 sec ( 31.1%) XC gradient .... 0.629 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 .... 201 Current Energy .... -2360.420496753 Eh Current gradient norm .... 0.009068246 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 .... 0.997855179 Lowest eigenvalues of augmented Hessian: -0.000224347 0.010202464 0.010237754 0.011098252 0.013114202 Length of the computed step .... 0.065600929 The final length of the internal step .... 0.065600929 Converting the step to Cartesian space: Initial RMS(Int)= 0.0046271327 Transforming coordinates: Iter 0: RMS(Cart)= 0.0085989885 RMS(Int)= 0.0046272534 done Storing new coordinates .... done The predicted energy change is .... -0.000112656 Previously predicted energy change .... -0.000389279 Actually observed energy change .... -0.000524437 Ratio of predicted to observed change .... 1.347202417 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005244375 0.0000050000 NO RMS gradient 0.0004007913 0.0001000000 NO MAX gradient 0.0010198333 0.0003000000 NO RMS step 0.0046271327 0.0020000000 NO MAX step 0.0308701901 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0163 Max(Angles) 0.17 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 8,C 0) 23.6751 -0.000035 0.0020 23.6771 2. B(C 11,C 0) 24.9549 -0.000201 0.0078 24.9627 3. B(C 11,C 8) 12.2155 -0.000054 0.0027 12.2181 4. B(C 14,C 8) 20.5903 -0.000281 0.0112 20.6015 5. B(C 14,C 0) 20.6996 0.000014 -0.0019 20.6977 6. B(C 14,C 11) 11.0234 -0.000416 0.0163 11.0397 7. B(C 17,C 11) 19.9466 -0.000178 0.0049 19.9515 8. B(C 17,C 8) 24.8990 -0.000046 0.0009 24.8999 9. B(C 17,C 14) 11.1531 0.000179 -0.0100 11.1430 10. B(C 17,C 0) 12.2072 -0.000049 0.0025 12.2097 11. B(C 20,C 0) 1.2595 -0.000997 0.0030 1.2625 12. B(C 21,C 19) 1.2595 -0.000929 0.0029 1.2625 13. B(C 22,C 18) 1.2917 0.000208 -0.0028 1.2889 14. B(C 23,C 17) 1.2596 -0.000981 0.0030 1.2626 15. B(C 24,C 16) 1.2915 0.000035 -0.0026 1.2889 16. B(C 25,C 15) 1.2595 -0.000981 0.0029 1.2624 17. B(C 26,C 14) 1.2916 0.000061 -0.0027 1.2889 18. B(C 27,C 13) 1.2594 -0.000605 0.0030 1.2624 19. B(C 28,C 12) 1.2915 0.000600 -0.0027 1.2889 20. B(C 29,C 11) 1.2593 -0.000665 0.0030 1.2623 21. B(C 30,C 10) 1.2915 0.000335 -0.0027 1.2888 22. B(C 31,C 9) 1.2916 0.000346 -0.0027 1.2889 23. B(C 32,C 8) 1.2595 -0.000802 0.0030 1.2625 24. B(C 33,C 7) 1.2916 0.000262 -0.0027 1.2889 25. B(C 34,C 6) 1.2596 -0.000826 0.0029 1.2625 26. B(C 35,C 5) 1.2916 0.000261 -0.0027 1.2889 27. B(C 36,C 4) 1.2596 -0.000863 0.0029 1.2625 28. B(C 37,C 3) 1.2917 0.000218 -0.0028 1.2889 29. B(C 38,C 2) 1.2596 -0.000939 0.0029 1.2625 30. B(C 39,C 1) 1.2918 0.000245 -0.0029 1.2889 31. B(C 40,C 39) 1.2595 -0.000986 0.0030 1.2625 32. B(C 40,C 2) 1.2918 0.000238 -0.0028 1.2889 33. B(C 41,C 20) 1.2918 0.000249 -0.0029 1.2890 34. B(C 41,C 1) 1.2595 -0.000986 0.0030 1.2625 35. B(C 42,C 0) 1.2917 0.000230 -0.0028 1.2889 36. B(C 43,C 22) 1.2595 -0.000961 0.0030 1.2625 37. B(C 43,C 19) 1.2916 0.000172 -0.0027 1.2889 38. B(C 44,C 23) 1.2917 0.000210 -0.0028 1.2889 39. B(C 44,C 18) 1.2595 -0.000994 0.0030 1.2625 40. B(C 45,C 24) 1.2595 -0.001020 0.0029 1.2624 41. B(C 45,C 17) 1.2916 0.000090 -0.0027 1.2890 42. B(C 46,C 25) 1.2915 0.000004 -0.0026 1.2888 43. B(C 46,C 16) 1.2596 -0.001004 0.0029 1.2625 44. B(C 47,C 26) 1.2596 -0.000955 0.0029 1.2625 45. B(C 47,C 15) 1.2915 0.000038 -0.0026 1.2889 46. B(C 48,C 27) 1.2915 0.000573 -0.0027 1.2888 47. B(C 48,C 14) 1.2594 -0.000611 0.0030 1.2624 48. B(C 49,C 28) 1.2593 -0.000607 0.0030 1.2623 49. B(C 49,C 13) 1.2915 0.000603 -0.0027 1.2888 50. B(C 50,C 29) 1.2915 0.000565 -0.0027 1.2888 51. B(C 50,C 12) 1.2593 -0.000638 0.0030 1.2623 52. B(C 51,C 30) 1.2594 -0.000846 0.0030 1.2624 53. B(C 51,C 11) 1.2915 0.000334 -0.0027 1.2888 54. B(C 52,C 10) 1.2595 -0.000788 0.0030 1.2624 55. B(C 53,C 32) 1.2916 0.000354 -0.0027 1.2889 56. B(C 53,C 9) 1.2594 -0.000778 0.0030 1.2624 57. B(C 54,C 33) 1.2595 -0.000906 0.0030 1.2625 58. B(C 54,C 8) 1.2916 0.000253 -0.0028 1.2889 59. B(C 55,C 34) 1.2916 0.000260 -0.0027 1.2889 60. B(C 55,C 7) 1.2596 -0.000849 0.0029 1.2625 61. B(C 56,C 35) 1.2595 -0.000815 0.0029 1.2625 62. B(C 56,C 6) 1.2916 0.000239 -0.0027 1.2889 63. B(C 57,C 0) 16.4133 0.000063 -0.0016 16.4117 64. B(C 57,C 36) 1.2917 0.000202 -0.0028 1.2889 65. B(C 57,C 5) 1.2596 -0.000740 0.0029 1.2625 66. B(C 57,C 17) 23.5621 0.000014 -0.0004 23.5617 67. B(C 57,C 14) 24.9581 -0.000147 0.0057 24.9638 68. B(C 57,C 11) 21.3487 -0.000138 0.0062 21.3549 69. B(C 57,C 8) 12.2196 -0.000057 0.0028 12.2224 70. B(C 58,C 37) 1.2596 -0.000914 0.0029 1.2625 71. B(C 58,C 4) 1.2917 0.000223 -0.0028 1.2889 72. B(C 59,C 38) 1.2918 0.000241 -0.0028 1.2889 73. B(C 59,C 3) 1.2596 -0.000922 0.0029 1.2625 74. B(C 60,C 52) 1.2916 0.000344 -0.0027 1.2889 75. B(C 60,C 31) 1.2595 -0.000749 0.0029 1.2624 76. B(C 61,C 42) 1.2595 -0.000906 0.0029 1.2625 77. B(C 61,C 21) 1.2917 0.000202 -0.0027 1.2889 78. A(C 20,C 0,C 42) 174.18 -0.000509 -0.02 174.16 79. A(C 39,C 1,C 41) 174.19 -0.000045 -0.01 174.18 80. A(C 38,C 2,C 40) 174.06 0.000119 0.03 174.08 81. A(C 37,C 3,C 59) 174.32 0.000265 -0.03 174.29 82. A(C 36,C 4,C 58) 174.24 -0.000170 0.00 174.24 83. A(C 35,C 5,C 57) 174.14 -0.000329 0.02 174.17 84. A(C 34,C 6,C 56) 174.24 0.000310 0.00 174.24 85. A(C 33,C 7,C 55) 174.08 0.000090 0.03 174.11 86. A(C 32,C 8,C 54) 174.40 -0.000461 -0.06 174.34 87. A(C 31,C 9,C 53) 174.10 0.000153 0.02 174.11 88. A(C 30,C 10,C 52) 174.41 0.000294 -0.05 174.36 89. A(C 29,C 11,C 51) 174.75 -0.000454 -0.15 174.60 90. A(C 28,C 12,C 50) 173.85 0.000170 0.07 173.92 91. A(C 27,C 13,C 49) 173.60 -0.000007 0.14 173.73 92. A(C 26,C 14,C 48) 174.47 -0.000631 -0.05 174.42 93. A(C 25,C 15,C 47) 174.77 0.000476 -0.11 174.66 94. A(C 24,C 16,C 46) 174.47 0.000343 -0.05 174.43 95. A(C 23,C 17,C 45) 173.89 -0.000739 0.05 173.95 96. A(C 22,C 18,C 44) 173.97 0.000124 0.03 174.00 97. A(C 21,C 19,C 43) 174.28 0.000462 -0.03 174.24 98. A(C 0,C 20,C 41) 174.03 -0.000530 0.04 174.07 99. A(C 19,C 21,C 61) 174.13 0.000227 0.01 174.15 100. A(C 18,C 22,C 43) 174.12 0.000317 0.01 174.13 101. A(C 17,C 23,C 44) 173.70 -0.000661 0.12 173.82 102. A(C 16,C 24,C 45) 174.35 0.000068 -0.01 174.34 103. A(C 15,C 25,C 46) 174.67 0.000515 -0.09 174.59 104. A(C 14,C 26,C 47) 174.58 -0.000120 -0.09 174.49 105. A(C 13,C 27,C 48) 173.94 -0.000061 0.08 174.02 106. A(C 12,C 28,C 49) 173.59 0.000062 0.17 173.75 107. A(C 11,C 29,C 50) 174.29 -0.000149 -0.09 174.20 108. A(C 10,C 30,C 51) 174.30 -0.000003 -0.05 174.25 109. A(C 9,C 31,C 60) 174.03 0.000193 0.05 174.08 110. A(C 8,C 32,C 53) 174.06 -0.000376 0.01 174.07 111. A(C 7,C 33,C 54) 174.28 0.000080 -0.04 174.24 112. A(C 6,C 34,C 55) 174.05 0.000200 0.05 174.10 113. A(C 5,C 35,C 56) 174.24 -0.000013 0.02 174.27 114. A(C 4,C 36,C 57) 174.32 -0.000272 -0.02 174.31 115. A(C 3,C 37,C 58) 174.23 0.000144 -0.02 174.21 116. A(C 2,C 38,C 59) 174.33 0.000333 -0.03 174.30 117. A(C 1,C 39,C 40) 174.14 0.000066 0.01 174.14 118. A(C 2,C 40,C 39) 174.26 0.000237 -0.03 174.23 119. A(C 1,C 41,C 20) 174.16 -0.000218 0.01 174.17 120. A(C 0,C 42,C 61) 174.17 -0.000171 -0.01 174.16 121. A(C 19,C 43,C 22) 174.13 0.000388 -0.00 174.13 122. A(C 18,C 44,C 23) 174.08 -0.000018 0.02 174.11 123. A(C 17,C 45,C 24) 174.02 -0.000378 0.05 174.07 124. A(C 16,C 46,C 25) 174.68 0.000526 -0.08 174.60 125. A(C 15,C 47,C 26) 174.61 0.000116 -0.08 174.53 126. A(C 14,C 48,C 27) 173.96 -0.000427 0.03 173.99 127. A(C 13,C 49,C 28) 173.69 0.000147 0.14 173.83 128. A(C 12,C 50,C 29) 174.07 0.000036 0.03 174.09 129. A(C 11,C 51,C 30) 174.60 -0.000067 -0.13 174.47 130. A(C 10,C 52,C 60) 174.01 0.000130 0.05 174.06 131. A(C 9,C 53,C 32) 174.11 -0.000100 0.04 174.15 132. A(C 8,C 54,C 33) 174.23 -0.000176 -0.03 174.20 133. A(C 7,C 55,C 34) 174.27 0.000333 -0.01 174.26 134. A(C 6,C 56,C 35) 174.14 0.000167 0.01 174.15 135. A(C 5,C 57,C 36) 174.34 -0.000481 -0.01 174.32 136. A(C 4,C 58,C 37) 174.30 0.000011 -0.00 174.30 137. A(C 3,C 59,C 38) 174.11 0.000151 0.02 174.13 138. A(C 31,C 60,C 52) 174.09 0.000234 0.04 174.13 139. A(C 21,C 61,C 42) 174.19 0.000076 -0.01 174.18 140. D(C 41,C 20,C 0,C 42) 0.00 -0.000000 0.00 0.00 141. D(C 61,C 21,C 19,C 43) -0.00 0.000000 0.00 -0.00 142. D(C 43,C 22,C 18,C 44) 0.01 0.000000 -0.00 0.01 143. D(C 44,C 23,C 17,C 45) -0.01 0.000000 -0.00 -0.01 144. D(C 45,C 24,C 16,C 46) 0.01 0.000000 -0.00 0.01 145. D(C 46,C 25,C 15,C 47) -0.01 -0.000000 0.00 -0.01 146. D(C 47,C 26,C 14,C 48) 0.00 -0.000000 0.00 0.00 147. D(C 48,C 27,C 13,C 49) 0.01 -0.000000 -0.00 0.01 148. D(C 49,C 28,C 12,C 50) -0.02 -0.000000 -0.00 -0.02 149. D(C 50,C 29,C 11,C 51) 0.03 -0.000000 -0.00 0.03 150. D(C 51,C 30,C 10,C 52) -0.01 -0.000000 0.00 -0.01 151. D(C 60,C 31,C 9,C 53) 0.01 0.000000 -0.00 0.01 152. D(C 53,C 32,C 8,C 54) -0.02 0.000000 0.00 -0.02 153. D(C 54,C 33,C 7,C 55) 0.02 0.000000 -0.00 0.02 154. D(C 55,C 34,C 6,C 56) -0.01 0.000000 -0.00 -0.01 155. D(C 56,C 35,C 5,C 57) 0.01 0.000000 0.00 0.01 156. D(C 57,C 36,C 4,C 58) 0.00 -0.000000 -0.00 0.00 157. D(C 58,C 37,C 3,C 59) -0.02 -0.000000 0.00 -0.02 158. D(C 59,C 38,C 2,C 40) 0.03 -0.000000 -0.00 0.03 159. D(C 40,C 39,C 1,C 41) -0.01 -0.000000 0.00 -0.01 160. D(C 2,C 40,C 39,C 1) 0.01 -0.000000 -0.00 0.01 161. D(C 39,C 40,C 2,C 38) -0.02 -0.000000 0.00 -0.02 162. D(C 1,C 41,C 20,C 0) -0.01 -0.000000 0.00 -0.01 163. D(C 20,C 41,C 1,C 39) 0.01 -0.000000 0.00 0.01 164. D(C 61,C 42,C 0,C 20) -0.00 -0.000000 0.00 -0.00 165. D(C 19,C 43,C 22,C 18) -0.01 0.000000 -0.00 -0.01 166. D(C 22,C 43,C 19,C 21) 0.01 0.000000 -0.00 0.01 167. D(C 18,C 44,C 23,C 17) 0.02 0.000000 -0.00 0.02 168. D(C 23,C 44,C 18,C 22) -0.02 0.000000 -0.00 -0.02 169. D(C 17,C 45,C 24,C 16) -0.01 0.000000 -0.00 -0.01 170. D(C 24,C 45,C 17,C 23) 0.02 0.000000 -0.00 0.02 171. D(C 16,C 46,C 25,C 15) 0.01 0.000000 0.00 0.01 172. D(C 25,C 46,C 16,C 24) -0.01 0.000000 0.00 -0.01 173. D(C 15,C 47,C 26,C 14) -0.01 -0.000000 0.00 -0.01 174. D(C 26,C 47,C 15,C 25) 0.01 -0.000000 0.00 0.01 175. D(C 14,C 48,C 27,C 13) -0.01 -0.000000 0.00 -0.01 176. D(C 27,C 48,C 14,C 26) 0.01 -0.000000 0.00 0.01 177. D(C 13,C 49,C 28,C 12) 0.02 -0.000000 -0.00 0.02 178. D(C 28,C 49,C 13,C 27) -0.02 -0.000000 0.00 -0.02 179. D(C 12,C 50,C 29,C 11) -0.03 -0.000000 0.00 -0.03 180. D(C 29,C 50,C 12,C 28) 0.02 -0.000000 -0.00 0.02 181. D(C 11,C 51,C 30,C 10) 0.01 -0.000000 0.00 0.01 182. D(C 30,C 51,C 11,C 29) -0.02 -0.000000 0.00 -0.02 183. D(C 60,C 52,C 10,C 30) -0.00 -0.000000 0.00 -0.00 184. D(C 9,C 53,C 32,C 8) 0.02 0.000000 -0.00 0.02 185. D(C 32,C 53,C 9,C 31) -0.01 0.000000 0.00 -0.01 186. D(C 8,C 54,C 33,C 7) -0.02 0.000000 0.00 -0.02 187. D(C 33,C 54,C 8,C 32) 0.01 0.000000 -0.00 0.01 188. D(C 7,C 55,C 34,C 6) 0.02 0.000000 -0.00 0.02 189. D(C 34,C 55,C 7,C 33) -0.02 0.000000 0.00 -0.02 190. D(C 6,C 56,C 35,C 5) -0.02 -0.000000 0.00 -0.02 191. D(C 35,C 56,C 6,C 34) 0.02 0.000000 -0.00 0.02 192. D(C 5,C 57,C 36,C 4) -0.00 -0.000000 0.00 -0.00 193. D(C 36,C 57,C 5,C 35) -0.00 -0.000000 0.00 -0.00 194. D(C 4,C 58,C 37,C 3) 0.02 -0.000000 -0.00 0.02 195. D(C 37,C 58,C 4,C 36) -0.01 -0.000000 0.00 -0.01 196. D(C 3,C 59,C 38,C 2) -0.03 -0.000000 0.00 -0.03 197. D(C 38,C 59,C 3,C 37) 0.02 -0.000000 -0.00 0.02 198. D(C 31,C 60,C 52,C 10) 0.00 -0.000000 0.00 0.00 199. D(C 52,C 60,C 31,C 9) -0.00 0.000000 0.00 -0.00 200. D(C 21,C 61,C 42,C 0) -0.00 -0.000000 0.00 -0.00 201. D(C 42,C 61,C 21,C 19) 0.00 0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.227 %) Internal coordinates : 0.000 s ( 0.455 %) B/P matrices and projection : 0.007 s (50.654 %) Hessian update/contruction : 0.001 s ( 5.267 %) Making the step : 0.004 s (25.608 %) Converting the step to Cartesian: 0.000 s ( 3.227 %) Storing new data : 0.000 s ( 0.270 %) Checking convergence : 0.000 s ( 0.917 %) Final printing : 0.002 s (13.369 %) Total time : 0.014 s Time for energy+gradient : 107.334 s Time for complete geometry iter : 120.282 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.382296 2.544971 -0.000124 C 11.050676 6.104742 -0.000073 C 8.693215 9.119548 -0.000008 C 5.560764 11.272752 0.000024 C 1.904972 12.405880 0.000084 C -1.896552 12.408772 0.000118 C -5.551610 11.274284 0.000107 C -8.677817 9.112491 0.000037 C -11.027642 6.091711 -0.000058 C -12.359855 2.532450 -0.000118 C -12.353124 -2.536329 -0.000123 C -11.025942 -6.126424 -0.000046 C -8.732351 -9.156505 0.000015 C -5.587945 -11.334028 0.000080 C -1.940022 -12.397139 0.000124 C 1.887926 -12.341971 0.000147 C 5.522976 -11.226143 0.000120 C 8.703170 -9.097175 0.000007 C 11.054512 -6.112084 -0.000071 C 12.386580 -2.524710 -0.000134 C 12.063860 3.766653 -0.000109 C 12.578477 -1.276920 -0.000142 C 11.624363 -4.956010 -0.000098 C 9.585142 -8.193738 -0.000019 C 6.660463 -10.620089 0.000084 C 3.124331 -12.086991 0.000148 C -0.655447 -12.502096 0.000137 C -4.419479 -11.811788 0.000091 C -7.758548 -10.000784 0.000042 C -10.370305 -7.205102 -0.000037 C -12.027994 -3.783458 -0.000098 C -12.555982 1.258571 -0.000136 C -11.589494 4.961166 -0.000073 C -9.567506 8.179946 -0.000005 C -6.657778 10.665761 0.000093 C -3.159693 12.152429 0.000116 C 0.648745 12.531985 0.000095 C 4.374171 11.776002 0.000056 C 7.729734 9.935438 -0.000017 C 10.363924 7.195488 -0.000048 C 9.585706 8.189619 -0.000036 C 11.611550 4.973648 -0.000086 C 12.578837 1.271130 -0.000139 C 12.063809 -3.772503 -0.000113 C 10.381026 -7.179911 -0.000058 C 7.710574 -9.919419 0.000055 C 4.356374 -11.708688 0.000134 C 0.606874 -12.483582 0.000154 C -3.182261 -12.172552 0.000115 C -6.720521 -10.718940 0.000045 C -9.593142 -8.233194 0.000006 C -11.588689 -4.966968 -0.000079 C -12.550091 -1.289365 -0.000139 C -12.040760 3.753843 -0.000106 C -10.342919 7.183663 -0.000025 C -7.717177 9.931674 0.000054 C -4.365680 11.779014 0.000128 C -0.640175 12.532849 0.000108 C 3.168057 12.149147 0.000063 C 6.668294 10.666638 0.000014 C -12.618345 -0.002302 -0.000140 C 12.643441 0.010340 -0.000147 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.399147 4.809299 -0.000235 1 C 6.0000 0 12.011 20.882751 11.536290 -0.000137 2 C 6.0000 0 12.011 16.427795 17.233448 -0.000015 3 C 6.0000 0 12.011 10.508322 21.302414 0.000046 4 C 6.0000 0 12.011 3.599875 23.443716 0.000158 5 C 6.0000 0 12.011 -3.583964 23.449181 0.000223 6 C 6.0000 0 12.011 -10.491022 21.305309 0.000203 7 C 6.0000 0 12.011 -16.398698 17.220112 0.000070 8 C 6.0000 0 12.011 -20.839223 11.511666 -0.000110 9 C 6.0000 0 12.011 -23.356740 4.785637 -0.000223 10 C 6.0000 0 12.011 -23.344021 -4.792967 -0.000233 11 C 6.0000 0 12.011 -20.836010 -11.577264 -0.000086 12 C 6.0000 0 12.011 -16.501753 -17.303286 0.000029 13 C 6.0000 0 12.011 -10.559685 -21.418208 0.000152 14 C 6.0000 0 12.011 -3.666111 -23.427198 0.000235 15 C 6.0000 0 12.011 3.567664 -23.322946 0.000279 16 C 6.0000 0 12.011 10.436911 -21.214337 0.000227 17 C 6.0000 0 12.011 16.446608 -17.191169 0.000013 18 C 6.0000 0 12.011 20.890001 -11.550165 -0.000134 19 C 6.0000 0 12.011 23.407243 -4.771010 -0.000253 20 C 6.0000 0 12.011 22.797391 7.117942 -0.000205 21 C 6.0000 0 12.011 23.769876 -2.413028 -0.000268 22 C 6.0000 0 12.011 21.966863 -9.365501 -0.000186 23 C 6.0000 0 12.011 18.113294 -15.483921 -0.000037 24 C 6.0000 0 12.011 12.586451 -20.069060 0.000159 25 C 6.0000 0 12.011 5.904131 -22.841102 0.000279 26 C 6.0000 0 12.011 -1.238614 -23.625538 0.000259 27 C 6.0000 0 12.011 -8.351605 -22.321045 0.000172 28 C 6.0000 0 12.011 -14.661530 -18.898743 0.000080 29 C 6.0000 0 12.011 -19.597036 -13.615670 -0.000070 30 C 6.0000 0 12.011 -22.729614 -7.149699 -0.000185 31 C 6.0000 0 12.011 -23.727367 2.378355 -0.000258 32 C 6.0000 0 12.011 -21.900969 9.375245 -0.000137 33 C 6.0000 0 12.011 -18.079966 15.457857 -0.000009 34 C 6.0000 0 12.011 -12.581378 20.155367 0.000175 35 C 6.0000 0 12.011 -5.970955 22.964763 0.000219 36 C 6.0000 0 12.011 1.225951 23.682020 0.000180 37 C 6.0000 0 12.011 8.265986 22.253418 0.000106 38 C 6.0000 0 12.011 14.607081 18.775257 -0.000031 39 C 6.0000 0 12.011 19.584979 13.597503 -0.000091 40 C 6.0000 0 12.011 18.114360 15.476136 -0.000069 41 C 6.0000 0 12.011 21.942649 9.398833 -0.000163 42 C 6.0000 0 12.011 23.770558 2.402088 -0.000262 43 C 6.0000 0 12.011 22.797294 -7.128997 -0.000214 44 C 6.0000 0 12.011 19.617296 -13.568065 -0.000109 45 C 6.0000 0 12.011 14.570873 -18.744985 0.000103 46 C 6.0000 0 12.011 8.232354 -22.126215 0.000252 47 C 6.0000 0 12.011 1.146826 -23.590552 0.000292 48 C 6.0000 0 12.011 -6.013602 -23.002789 0.000217 49 C 6.0000 0 12.011 -12.699944 -20.255861 0.000086 50 C 6.0000 0 12.011 -18.128411 -15.558482 0.000011 51 C 6.0000 0 12.011 -21.899448 -9.386208 -0.000149 52 C 6.0000 0 12.011 -23.716236 -2.436546 -0.000262 53 C 6.0000 0 12.011 -22.753739 7.093735 -0.000201 54 C 6.0000 0 12.011 -19.545284 13.575155 -0.000047 55 C 6.0000 0 12.011 -14.583351 18.768143 0.000101 56 C 6.0000 0 12.011 -8.249940 22.259110 0.000243 57 C 6.0000 0 12.011 -1.209756 23.683652 0.000204 58 C 6.0000 0 12.011 5.986761 22.958560 0.000119 59 C 6.0000 0 12.011 12.601250 20.157025 0.000027 60 C 6.0000 0 12.011 -23.845216 -0.004350 -0.000264 61 C 6.0000 0 12.011 23.892641 0.019539 -0.000277 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.800681160920 0.00000000 0.00000000 C 2 1 0 3.827097857670 162.48552367 0.00000000 C 3 2 1 3.801122586148 162.52813179 0.00000000 C 4 3 2 3.827374712665 162.71693750 0.00000000 C 5 4 3 3.801525117432 162.82254582 0.00000000 C 6 5 4 3.827075934031 162.71266184 0.00000000 C 7 6 5 3.800858246570 162.57963193 0.00000000 C 8 7 6 3.827111556597 162.54299122 0.00000000 C 9 8 7 3.800412038541 162.64173890 0.00000000 C 10 9 8 5.068783649677 159.40330536 0.00000000 C 11 10 9 3.827557367024 159.78779459 0.00000000 C 12 11 10 3.800255873952 163.16473376 0.00000000 C 13 12 11 3.824774526545 161.82641578 0.00000000 C 14 13 12 3.799676755903 161.54480502 0.00000000 C 15 14 13 3.828346182538 162.92665185 0.00000000 C 16 15 14 3.802453703464 163.76109776 0.00000000 C 17 16 15 3.827028248282 163.26440677 0.00000000 C 18 17 16 3.799944150158 162.02751566 0.00000000 C 19 18 17 3.826703188063 162.14367960 0.00000000 C 1 2 3 1.262500158389 5.90024814 180.00014054 C 20 19 18 1.262459788623 168.37196997 0.00000000 C 19 18 17 1.288890433164 168.01223070 0.00000000 C 18 17 16 1.262566016819 168.11138571 0.00000000 C 17 16 15 1.288867700941 169.01585057 0.00000000 C 16 15 14 1.262423286584 169.17308181 0.00000000 C 15 14 13 1.288856396403 168.42336189 0.00000000 C 14 13 12 1.262365680267 167.53572984 0.00000000 C 13 12 11 1.288837148516 168.04856117 0.00000000 C 12 11 10 1.262301887235 168.99641076 0.00000000 C 11 10 9 1.288813108325 165.46413499 0.00000000 C 10 9 8 1.288888316989 168.23195001 0.00000000 C 9 8 7 1.262462134429 168.54732190 0.00000000 C 8 7 6 1.288870122233 168.31685195 0.00000000 C 7 6 5 1.262501463327 168.42776190 0.00000000 C 6 5 4 1.288889931107 168.48453685 0.00000000 C 5 4 3 1.262540196796 168.51133757 0.00000000 C 4 3 2 1.288900054361 168.47833987 0.00000000 C 3 2 1 1.262525988525 168.28248211 0.00000000 C 2 1 21 1.288935945305 168.31438513 180.00094966 C 40 2 21 1.262504696859 174.14086509 0.00000000 C 2 1 21 1.262518175986 5.86584723 0.00000000 C 1 2 3 1.288914114478 168.26149621 0.00000000 C 23 19 24 1.262457925843 174.13077568 0.00000000 C 19 18 17 1.262472700457 5.98741169 180.00354245 C 25 17 26 1.262406710578 174.33615051 0.00000000 C 17 16 15 1.262461593215 5.40702349 180.00056897 C 27 15 28 1.262456414366 174.48869482 0.00000000 C 15 14 13 1.262377294266 5.99972788 179.99895686 C 29 13 30 1.262238975274 173.75230504 0.00000000 C 13 12 11 1.262324470992 5.86945521 179.99615428 C 31 11 32 1.262412101525 174.24762541 0.00000000 C 11 10 9 1.262424861947 8.90005682 180.00255387 C 10 9 8 1.262387258864 5.87907577 180.00174517 C 34 8 35 1.262475667960 174.24108845 0.00000000 C 8 7 6 1.262493889328 5.79165880 180.00582364 C 36 6 37 1.262475390218 174.26755090 0.00000000 C 6 5 4 1.262488871746 5.68368516 180.00065769 C 38 4 39 1.262516701803 174.20847666 0.00000000 C 4 3 2 1.262535621608 5.81372411 180.00134900 C 32 10 54 1.262414288259 174.07900189 0.00000000 C 43 1 21 1.262444816178 174.16226982 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.182246516493 0.00000000 0.00000000 C 2 1 0 7.232166838714 162.48552367 0.00000000 C 3 2 1 7.183080689282 162.52813179 0.00000000 C 4 3 2 7.232690018833 162.71693750 0.00000000 C 5 4 3 7.183841363169 162.82254582 0.00000000 C 6 5 4 7.232125409039 162.71266184 0.00000000 C 7 6 5 7.182581159874 162.57963193 0.00000000 C 8 7 6 7.232192725933 162.54299122 0.00000000 C 9 8 7 7.181737948900 162.64173890 0.00000000 C 10 9 8 9.578612929987 159.40330536 0.00000000 C 11 10 9 7.233035185548 159.78779459 0.00000000 C 12 11 10 7.181442840595 163.16473376 0.00000000 C 13 12 11 7.227776379168 161.82641578 0.00000000 C 14 13 12 7.180348466084 161.54480502 0.00000000 C 15 14 13 7.234525830839 162.92665185 0.00000000 C 16 15 14 7.185596136461 163.76109776 0.00000000 C 17 16 15 7.232035296034 163.26440677 0.00000000 C 18 17 16 7.180853767995 162.02751566 0.00000000 C 19 18 17 7.231421021243 162.14367960 0.00000000 C 1 2 3 2.385779543388 5.90024814 180.00014054 C 20 19 18 2.385703255586 168.37196997 0.00000000 C 19 18 17 2.435649935312 168.01223070 0.00000000 C 18 17 16 2.385903997783 168.11138571 0.00000000 C 17 16 15 2.435606977636 169.01585057 0.00000000 C 16 15 14 2.385634276728 169.17308181 0.00000000 C 15 14 13 2.435585615154 168.42336189 0.00000000 C 14 13 12 2.385525416566 167.53572984 0.00000000 C 13 12 11 2.435549241918 168.04856117 0.00000000 C 12 11 10 2.385404865206 168.99641076 0.00000000 C 11 10 9 2.435503812542 165.46413499 0.00000000 C 10 9 8 2.435645936319 168.23195001 0.00000000 C 9 8 7 2.385707688517 168.54732190 0.00000000 C 8 7 6 2.435611553213 168.31685195 0.00000000 C 7 6 5 2.385782009363 168.42776190 0.00000000 C 6 5 4 2.435648986561 168.48453685 0.00000000 C 5 4 3 2.385855205011 168.51133757 0.00000000 C 4 3 2 2.435668116738 168.47833987 0.00000000 C 3 2 1 2.385828355270 168.28248211 0.00000000 C 2 1 21 2.435735940793 168.31438513 180.00094966 C 40 2 21 2.385788119852 174.14086509 0.00000000 C 2 1 21 2.385813591712 5.86584723 0.00000000 C 1 2 3 2.435694686510 168.26149621 0.00000000 C 23 19 24 2.385699735442 174.13077568 0.00000000 C 19 18 17 2.385727655416 5.98741169 180.00354245 C 25 17 26 2.385602952617 174.33615051 0.00000000 C 17 16 15 2.385706665770 5.40702349 180.00056897 C 27 15 28 2.385696879164 174.48869482 0.00000000 C 15 14 13 2.385547363844 5.99972788 179.99895686 C 29 13 30 2.385285978830 173.75230504 0.00000000 C 13 12 11 2.385447542322 5.86945521 179.99615428 C 31 11 32 2.385613140030 174.24762541 0.00000000 C 11 10 9 2.385637253734 8.90005682 180.00255387 C 10 9 8 2.385566194204 5.87907577 180.00174517 C 34 8 35 2.385733263184 174.24108845 0.00000000 C 8 7 6 2.385767696580 5.79165880 180.00582364 C 36 6 37 2.385732738328 174.26755090 0.00000000 C 6 5 4 2.385758214724 5.68368516 180.00065769 C 38 4 39 2.385810805909 174.20847666 0.00000000 C 4 3 2 2.385846559160 5.81372411 180.00134900 C 32 10 54 2.385617272358 174.07900189 0.00000000 C 43 1 21 2.385674961764 174.16226982 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 ... 69582 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 = 47.90 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= 3936.044787288106 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.988e-10 Time for diagonalization ... 0.174 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.026e-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 ... 0.203 sec Total time needed ... 0.399 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 ... 375860 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 3.4 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 (C62a.en.tmp) **** Finished Guess after 11.8 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 -2360.3986696321326235 0.00e+00 1.05e-03 1.89e-03 6.87e-03 0.700 1.7 Warning: op=0 Small HOMO/LUMO gap ( 0.028) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3990409402158548 -3.71e-04 9.10e-04 1.63e-03 4.85e-03 0.700 2.7 ***Turning on AO-DIIS*** 3 -2360.3993548434564218 -3.14e-04 7.88e-04 1.47e-03 3.40e-03 0.700 1.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -2360.3995767970000088 -2.22e-04 2.00e-03 3.85e-03 2.38e-03 2.4 *** Restarting incremental Fock matrix formation *** 5 -2360.4001036701320118 -5.27e-04 2.01e-04 2.82e-04 5.43e-04 1.8 6 -2360.4001461207517423 -4.25e-05 5.98e-04 1.32e-03 3.72e-04 1.4 7 -2360.4001787187335140 -3.26e-05 1.98e-04 5.09e-04 3.15e-04 1.5 8 -2360.4001589612416865 1.98e-05 2.16e-04 4.50e-04 6.01e-04 1.6 9 -2360.4001842899169787 -2.53e-05 2.66e-05 8.03e-05 3.42e-05 1.6 10 -2360.4001843444038968 -5.45e-08 1.38e-05 4.01e-05 4.76e-05 1.7 11 -2360.4001844996637374 -1.55e-07 1.88e-05 5.28e-05 1.16e-05 1.7 12 -2360.4001844030080974 9.67e-08 6.33e-06 2.81e-05 2.96e-05 1.9 13 -2360.4001844555714342 -5.26e-08 1.43e-05 4.12e-05 6.79e-06 2.6 14 -2360.4001845498532930 -9.43e-08 2.97e-06 1.62e-05 4.06e-06 2.0 15 -2360.4001845532238804 -3.37e-09 4.28e-06 1.38e-05 2.66e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62a.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40018452077766 Eh -64229.75440 eV Components: Nuclear Repulsion : 3936.04478728810591 Eh 107105.22379 eV Electronic Energy : -6296.44497180888357 Eh -171334.97818 eV One Electron Energy: -10993.07619006585264 Eh -299136.81095 eV Two Electron Energy: 4696.63121825696908 Eh 127801.83277 eV Virial components: Potential Energy : -4711.07861314033835 Eh -128194.96637 eV Kinetic Energy : 2350.67842861956069 Eh 63965.21197 eV Virial Ratio : 2.00413572345024 DFT components: N(Alpha) : 186.000001879555 electrons N(Beta) : 186.000001879555 electrons N(Total) : 372.000003759110 electrons E(X) : -321.824804084527 Eh E(C) : -12.135076189427 Eh E(XC) : -333.959880273954 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.3706e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3783e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.2846e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3787e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.6605e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5893e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 40 sec Finished LeanSCF after 40.4 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 ... C62a.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, -0.0001, -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: 68.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023687178 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225156 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420646542614 ------------------------- -------------------- ************************************************************ * 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 : 0.000019229 0.000003968 -0.000000001 2 C : 0.000017076 0.000009595 -0.000000000 3 C : 0.000013396 0.000014221 0.000000001 4 C : 0.000008408 0.000017399 -0.000000000 5 C : 0.000002899 0.000018992 0.000000000 6 C : -0.000002895 0.000019117 0.000000001 7 C : -0.000008508 0.000017525 0.000000001 8 C : -0.000013425 0.000014156 0.000000000 9 C : -0.000016932 0.000009498 -0.000000001 10 C : -0.000019337 0.000003999 -0.000000001 11 C : -0.000018801 -0.000003960 -0.000000001 12 C : -0.000016542 -0.000009001 0.000000000 13 C : -0.000014100 -0.000014606 0.000000000 14 C : -0.000008847 -0.000018636 0.000000000 15 C : -0.000002463 -0.000018933 0.000000000 16 C : 0.000002809 -0.000017913 0.000000001 17 C : 0.000007998 -0.000016928 0.000000001 18 C : 0.000013600 -0.000014764 -0.000000001 19 C : 0.000017461 -0.000009727 -0.000000000 20 C : 0.000019138 -0.000003948 -0.000000001 21 C : 0.000018756 0.000005955 -0.000000000 22 C : 0.000019448 -0.000001962 -0.000000001 23 C : 0.000018173 -0.000007830 -0.000000001 24 C : 0.000015232 -0.000013336 -0.000000000 25 C : 0.000009827 -0.000016468 0.000000001 26 C : 0.000004518 -0.000017598 0.000000001 27 C : -0.000000623 -0.000018622 0.000000000 28 C : -0.000006632 -0.000019093 0.000000000 29 C : -0.000012683 -0.000016297 0.000000000 30 C : -0.000015946 -0.000010863 -0.000000000 31 C : -0.000018129 -0.000005700 -0.000000000 32 C : -0.000019663 0.000002009 -0.000000001 33 C : -0.000017984 0.000007781 -0.000000000 34 C : -0.000014696 0.000012703 -0.000000000 35 C : -0.000010305 0.000016608 0.000000001 36 C : -0.000004774 0.000018777 0.000000001 37 C : 0.000000956 0.000019162 0.000000000 38 C : 0.000006644 0.000018121 0.000000001 39 C : 0.000011790 0.000015434 -0.000000001 40 C : 0.000016016 0.000011247 0.000000000 41 C : 0.000014732 0.000012803 -0.000000000 42 C : 0.000018017 0.000007790 0.000000000 43 C : 0.000019491 0.000002009 -0.000000001 44 C : 0.000018758 -0.000005874 -0.000000000 45 C : 0.000016417 -0.000011589 -0.000000001 46 C : 0.000011799 -0.000015788 0.000000001 47 C : 0.000006175 -0.000017267 0.000000001 48 C : 0.000001171 -0.000018274 0.000000001 49 C : -0.000004540 -0.000019224 0.000000001 50 C : -0.000010847 -0.000017655 -0.000000001 51 C : -0.000015183 -0.000012710 0.000000001 52 C : -0.000017284 -0.000007375 -0.000000000 53 C : -0.000019437 -0.000002035 -0.000000001 54 C : -0.000018745 0.000005971 -0.000000001 55 C : -0.000015910 0.000011131 -0.000000000 56 C : -0.000011879 0.000015447 0.000000000 57 C : -0.000006714 0.000018276 0.000000002 58 C : -0.000000927 0.000019195 0.000000000 59 C : 0.000004744 0.000018632 0.000000000 60 C : 0.000010202 0.000016534 0.000000000 61 C : -0.000019681 -0.000000063 -0.000000001 62 C : 0.000019554 -0.000000016 -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 ... 0.0001534085 RMS gradient ... 0.0000112485 MAX gradient ... 0.0000196806 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000102684 0.000255595 0.000000154 2 C : 0.000162572 -0.000334781 -0.000000546 3 C : -0.000203693 0.000334795 0.000001954 4 C : 0.000284589 -0.000222034 -0.000001087 5 C : -0.000310089 0.000066935 0.000000374 6 C : 0.000336610 0.000110404 0.000000397 7 C : -0.000284182 -0.000219257 -0.000000769 8 C : 0.000216550 0.000304967 0.000001308 9 C : -0.000056890 -0.000421641 -0.000000822 10 C : 0.000117753 0.000340711 0.000000644 11 C : 0.000072726 0.000382976 -0.000000129 12 C : 0.000520467 -0.000325088 0.000001297 13 C : -0.000286967 0.000323767 -0.000000969 14 C : 0.000305580 -0.000232541 0.000001268 15 C : -0.000492099 0.000223759 -0.000000311 16 C : 0.000355150 0.000171706 -0.000000746 17 C : -0.000344207 -0.000131645 0.000000757 18 C : 0.000280051 0.000171854 -0.000001028 19 C : -0.000148311 -0.000315854 0.000000905 20 C : -0.000016348 0.000385909 -0.000000353 21 C : 0.000190178 -0.000275313 -0.000000259 22 C : -0.000023626 -0.000387661 0.000000231 23 C : 0.000118046 0.000385454 -0.000000493 24 C : -0.000072601 -0.000335575 0.000000862 25 C : 0.000280370 0.000255286 -0.000000672 26 C : -0.000351742 -0.000071639 0.000000314 27 C : 0.000396519 0.000070391 -0.000000492 28 C : -0.000312607 0.000205240 -0.000000730 29 C : 0.000314863 -0.000336629 0.000001147 30 C : -0.000246464 0.000323311 -0.000001900 31 C : 0.000026247 -0.000410208 0.000000479 32 C : -0.000054330 -0.000390846 -0.000000364 33 C : 0.000066274 0.000373662 0.000001125 34 C : -0.000182336 -0.000310783 -0.000001057 35 C : 0.000256825 0.000250952 0.000000921 36 C : -0.000310526 -0.000135428 -0.000001135 37 C : 0.000318668 -0.000046883 -0.000000226 38 C : -0.000296642 0.000113136 0.000001198 39 C : 0.000209451 -0.000331182 -0.000002035 40 C : -0.000195683 0.000299501 0.000000526 41 C : 0.000172329 -0.000338217 -0.000000967 42 C : -0.000202747 0.000330686 0.000000514 43 C : 0.000020563 -0.000426644 -0.000000004 44 C : -0.000120214 -0.000378617 0.000000466 45 C : 0.000068689 0.000386118 -0.000001075 46 C : -0.000324675 -0.000265045 0.000000879 47 C : 0.000297507 0.000194155 -0.000000405 48 C : -0.000373404 -0.000047222 0.000001023 49 C : 0.000290178 -0.000177795 0.000000585 50 C : -0.000346991 0.000280205 -0.000001644 51 C : 0.000266189 -0.000299414 0.000001670 52 C : -0.000071300 0.000402646 -0.000000646 53 C : -0.000057181 -0.000388018 -0.000000311 54 C : -0.000098673 -0.000358392 -0.000000976 55 C : 0.000198615 0.000280188 0.000000727 56 C : -0.000214327 -0.000313226 -0.000001321 57 C : 0.000301884 0.000116744 0.000001310 58 C : -0.000397433 -0.000083723 0.000000041 59 C : 0.000300988 -0.000108918 -0.000000809 60 C : -0.000255836 0.000263045 0.000001226 61 C : 0.000051286 0.000397875 0.000000249 62 C : -0.000042910 0.000418252 -0.000000268 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000505 0.0000000666 -0.0000915749 Norm of the Cartesian gradient ... 0.0030375782 RMS gradient ... 0.0002227260 MAX gradient ... 0.0005204671 ------- TIMINGS ------- Total SCF gradient time .... 1.267 sec Densities .... 0.042 sec ( 3.3%) One electron gradient .... 0.087 sec ( 6.9%) RI-J Coulomb gradient .... 0.391 sec ( 30.9%) XC gradient .... 0.634 sec ( 50.0%) 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 .... 201 Current Energy .... -2360.420646543 Eh Current gradient norm .... 0.003037578 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 .... 0.998787086 Lowest eigenvalues of augmented Hessian: -0.000057761 0.010196972 0.010237053 0.011094798 0.013022323 Length of the computed step .... 0.049297547 The final length of the internal step .... 0.049297547 Converting the step to Cartesian space: Initial RMS(Int)= 0.0034771809 Transforming coordinates: Iter 0: RMS(Cart)= 0.0085611339 RMS(Int)= 0.0034772651 done Storing new coordinates .... done The predicted energy change is .... -0.000028951 Previously predicted energy change .... -0.000112656 Actually observed energy change .... -0.000149790 Ratio of predicted to observed change .... 1.329616835 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001497897 0.0000050000 NO RMS gradient 0.0001493261 0.0001000000 NO MAX gradient 0.0004682733 0.0003000000 NO RMS step 0.0034771809 0.0020000000 NO MAX step 0.0273619103 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0145 Max(Angles) 0.15 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 8,C 0) 23.6771 -0.000001 0.0009 23.6780 2. B(C 11,C 0) 24.9627 -0.000108 0.0057 24.9684 3. B(C 11,C 8) 12.2181 -0.000012 0.0013 12.2194 4. B(C 14,C 8) 20.6015 -0.000169 0.0091 20.6106 5. B(C 14,C 0) 20.6977 0.000058 -0.0028 20.6949 6. B(C 14,C 11) 11.0397 -0.000292 0.0145 11.0542 7. B(C 17,C 11) 19.9515 -0.000083 0.0033 19.9548 8. B(C 17,C 8) 24.8999 0.000017 -0.0004 24.8995 9. B(C 17,C 14) 11.1430 0.000174 -0.0099 11.1331 10. B(C 17,C 0) 12.2096 -0.000012 0.0017 12.2113 11. B(C 20,C 0) 1.2625 -0.000239 0.0017 1.2642 12. B(C 21,C 19) 1.2625 -0.000337 0.0017 1.2642 13. B(C 22,C 18) 1.2889 0.000037 -0.0016 1.2873 14. B(C 23,C 17) 1.2626 -0.000274 0.0017 1.2643 15. B(C 24,C 16) 1.2889 -0.000088 -0.0016 1.2873 16. B(C 25,C 15) 1.2624 -0.000461 0.0017 1.2642 17. B(C 26,C 14) 1.2889 -0.000080 -0.0016 1.2873 18. B(C 27,C 13) 1.2624 -0.000084 0.0018 1.2641 19. B(C 28,C 12) 1.2888 0.000308 -0.0016 1.2872 20. B(C 29,C 11) 1.2623 -0.000130 0.0018 1.2641 21. B(C 30,C 10) 1.2888 0.000126 -0.0016 1.2872 22. B(C 31,C 9) 1.2889 0.000140 -0.0016 1.2873 23. B(C 32,C 8) 1.2625 -0.000222 0.0018 1.2642 24. B(C 33,C 7) 1.2889 0.000093 -0.0017 1.2872 25. B(C 34,C 6) 1.2625 -0.000262 0.0017 1.2642 26. B(C 35,C 5) 1.2889 0.000095 -0.0017 1.2872 27. B(C 36,C 4) 1.2625 -0.000243 0.0017 1.2642 28. B(C 37,C 3) 1.2889 0.000078 -0.0017 1.2872 29. B(C 38,C 2) 1.2625 -0.000287 0.0017 1.2643 30. B(C 39,C 1) 1.2889 0.000077 -0.0017 1.2872 31. B(C 40,C 39) 1.2625 -0.000279 0.0017 1.2642 32. B(C 40,C 2) 1.2889 0.000090 -0.0017 1.2872 33. B(C 41,C 20) 1.2890 0.000083 -0.0017 1.2872 34. B(C 41,C 1) 1.2625 -0.000297 0.0017 1.2643 35. B(C 42,C 0) 1.2889 0.000049 -0.0017 1.2873 36. B(C 43,C 22) 1.2625 -0.000361 0.0018 1.2642 37. B(C 43,C 19) 1.2889 0.000039 -0.0016 1.2872 38. B(C 44,C 23) 1.2889 0.000034 -0.0016 1.2873 39. B(C 44,C 18) 1.2625 -0.000314 0.0018 1.2642 40. B(C 45,C 24) 1.2624 -0.000467 0.0018 1.2642 41. B(C 45,C 17) 1.2889 -0.000056 -0.0016 1.2873 42. B(C 46,C 25) 1.2888 -0.000102 -0.0015 1.2873 43. B(C 46,C 16) 1.2625 -0.000450 0.0017 1.2642 44. B(C 47,C 26) 1.2625 -0.000468 0.0017 1.2642 45. B(C 47,C 15) 1.2889 -0.000087 -0.0016 1.2873 46. B(C 48,C 27) 1.2887 0.000276 -0.0016 1.2872 47. B(C 48,C 14) 1.2624 -0.000050 0.0018 1.2641 48. B(C 49,C 28) 1.2622 -0.000149 0.0018 1.2640 49. B(C 49,C 13) 1.2888 0.000293 -0.0016 1.2873 50. B(C 50,C 29) 1.2888 0.000278 -0.0016 1.2872 51. B(C 50,C 12) 1.2623 -0.000122 0.0018 1.2641 52. B(C 51,C 30) 1.2624 -0.000276 0.0018 1.2642 53. B(C 51,C 11) 1.2888 0.000122 -0.0016 1.2872 54. B(C 52,C 10) 1.2624 -0.000235 0.0018 1.2642 55. B(C 53,C 32) 1.2889 0.000148 -0.0016 1.2873 56. B(C 53,C 9) 1.2624 -0.000220 0.0017 1.2641 57. B(C 54,C 33) 1.2625 -0.000262 0.0017 1.2642 58. B(C 54,C 8) 1.2889 0.000078 -0.0016 1.2872 59. B(C 55,C 34) 1.2889 0.000089 -0.0016 1.2872 60. B(C 55,C 7) 1.2625 -0.000273 0.0017 1.2642 61. B(C 56,C 35) 1.2625 -0.000236 0.0017 1.2642 62. B(C 56,C 6) 1.2889 0.000090 -0.0016 1.2872 63. B(C 57,C 0) 16.4117 0.000024 -0.0013 16.4104 64. B(C 57,C 36) 1.2889 0.000076 -0.0017 1.2872 65. B(C 57,C 5) 1.2625 -0.000258 0.0017 1.2642 66. B(C 57,C 17) 23.5617 0.000029 -0.0009 23.5609 67. B(C 57,C 14) 24.9639 -0.000070 0.0042 24.9680 68. B(C 57,C 11) 21.3549 -0.000056 0.0040 21.3590 69. B(C 57,C 8) 12.2224 -0.000005 0.0016 12.2240 70. B(C 58,C 37) 1.2625 -0.000241 0.0017 1.2642 71. B(C 58,C 4) 1.2889 0.000076 -0.0017 1.2872 72. B(C 59,C 38) 1.2889 0.000081 -0.0017 1.2872 73. B(C 59,C 3) 1.2625 -0.000276 0.0017 1.2643 74. B(C 60,C 52) 1.2889 0.000143 -0.0016 1.2872 75. B(C 60,C 31) 1.2624 -0.000254 0.0017 1.2642 76. B(C 61,C 42) 1.2624 -0.000374 0.0018 1.2642 77. B(C 61,C 21) 1.2889 0.000048 -0.0017 1.2872 78. A(C 20,C 0,C 42) 174.16 -0.000158 -0.01 174.15 79. A(C 39,C 1,C 41) 174.18 -0.000027 -0.00 174.18 80. A(C 38,C 2,C 40) 174.08 -0.000020 0.02 174.11 81. A(C 37,C 3,C 59) 174.29 0.000108 -0.02 174.27 82. A(C 36,C 4,C 58) 174.24 -0.000053 0.00 174.24 83. A(C 35,C 5,C 57) 174.17 -0.000146 0.02 174.19 84. A(C 34,C 6,C 56) 174.24 0.000105 0.00 174.24 85. A(C 33,C 7,C 55) 174.11 0.000001 0.02 174.13 86. A(C 32,C 8,C 54) 174.34 -0.000078 -0.05 174.29 87. A(C 31,C 9,C 53) 174.11 0.000031 0.02 174.13 88. A(C 30,C 10,C 52) 174.36 0.000167 -0.05 174.31 89. A(C 29,C 11,C 51) 174.60 -0.000047 -0.14 174.46 90. A(C 28,C 12,C 50) 173.92 0.000022 0.07 173.99 91. A(C 27,C 13,C 49) 173.73 -0.000132 0.14 173.87 92. A(C 26,C 14,C 48) 174.42 -0.000210 -0.04 174.38 93. A(C 25,C 15,C 47) 174.66 0.000300 -0.12 174.54 94. A(C 24,C 16,C 46) 174.42 0.000177 -0.05 174.37 95. A(C 23,C 17,C 45) 173.95 -0.000329 0.07 174.02 96. A(C 22,C 18,C 44) 174.00 0.000005 0.03 174.03 97. A(C 21,C 19,C 43) 174.24 0.000224 -0.03 174.21 98. A(C 0,C 20,C 41) 174.07 -0.000250 0.04 174.10 99. A(C 19,C 21,C 61) 174.15 0.000110 -0.00 174.15 100. A(C 18,C 22,C 43) 174.13 0.000111 0.01 174.14 101. A(C 17,C 23,C 44) 173.82 -0.000385 0.12 173.94 102. A(C 16,C 24,C 45) 174.34 0.000047 -0.02 174.32 103. A(C 15,C 25,C 46) 174.58 0.000290 -0.10 174.48 104. A(C 14,C 26,C 47) 174.49 0.000013 -0.08 174.41 105. A(C 13,C 27,C 48) 174.02 -0.000072 0.08 174.10 106. A(C 12,C 28,C 49) 173.75 -0.000081 0.15 173.90 107. A(C 11,C 29,C 50) 174.21 -0.000032 -0.07 174.14 108. A(C 10,C 30,C 51) 174.25 -0.000007 -0.05 174.20 109. A(C 9,C 31,C 60) 174.08 0.000023 0.04 174.12 110. A(C 8,C 32,C 53) 174.07 -0.000181 0.02 174.09 111. A(C 7,C 33,C 54) 174.24 0.000060 -0.03 174.21 112. A(C 6,C 34,C 55) 174.10 0.000017 0.04 174.13 113. A(C 5,C 35,C 56) 174.27 0.000004 0.01 174.28 114. A(C 4,C 36,C 57) 174.31 -0.000065 -0.01 174.29 115. A(C 3,C 37,C 58) 174.21 0.000053 -0.01 174.20 116. A(C 2,C 38,C 59) 174.30 0.000144 -0.03 174.28 117. A(C 1,C 39,C 40) 174.14 0.000006 0.00 174.15 118. A(C 2,C 40,C 39) 174.23 0.000092 -0.02 174.21 119. A(C 1,C 41,C 20) 174.17 -0.000085 0.01 174.17 120. A(C 0,C 42,C 61) 174.16 -0.000036 -0.01 174.15 121. A(C 19,C 43,C 22) 174.13 0.000149 -0.00 174.13 122. A(C 18,C 44,C 23) 174.11 -0.000004 0.03 174.13 123. A(C 17,C 45,C 24) 174.07 -0.000194 0.05 174.12 124. A(C 16,C 46,C 25) 174.60 0.000300 -0.09 174.50 125. A(C 15,C 47,C 26) 174.53 0.000094 -0.08 174.45 126. A(C 14,C 48,C 27) 173.99 -0.000256 0.05 174.04 127. A(C 13,C 49,C 28) 173.83 -0.000028 0.13 173.96 128. A(C 12,C 50,C 29) 174.09 0.000018 0.03 174.12 129. A(C 11,C 51,C 30) 174.47 0.000076 -0.12 174.36 130. A(C 10,C 52,C 60) 174.06 -0.000008 0.03 174.09 131. A(C 9,C 53,C 32) 174.15 -0.000061 0.03 174.18 132. A(C 8,C 54,C 33) 174.20 -0.000017 -0.02 174.17 133. A(C 7,C 55,C 34) 174.26 0.000140 -0.01 174.25 134. A(C 6,C 56,C 35) 174.15 0.000038 0.01 174.16 135. A(C 5,C 57,C 36) 174.32 -0.000132 -0.01 174.31 136. A(C 4,C 58,C 37) 174.30 0.000028 -0.01 174.29 137. A(C 3,C 59,C 38) 174.13 0.000006 0.02 174.15 138. A(C 31,C 60,C 52) 174.13 0.000064 0.03 174.16 139. A(C 21,C 61,C 42) 174.18 0.000068 -0.02 174.16 140. D(C 41,C 20,C 0,C 42) 0.00 -0.000000 0.00 0.00 141. D(C 61,C 21,C 19,C 43) -0.00 0.000000 -0.00 -0.00 142. D(C 43,C 22,C 18,C 44) 0.01 0.000000 -0.00 0.01 143. D(C 44,C 23,C 17,C 45) -0.01 0.000000 -0.00 -0.01 144. D(C 45,C 24,C 16,C 46) 0.01 0.000000 -0.00 0.01 145. D(C 46,C 25,C 15,C 47) -0.01 0.000000 0.00 -0.01 146. D(C 47,C 26,C 14,C 48) 0.00 -0.000000 0.00 0.00 147. D(C 48,C 27,C 13,C 49) 0.01 -0.000000 -0.00 0.01 148. D(C 49,C 28,C 12,C 50) -0.02 -0.000000 -0.00 -0.02 149. D(C 50,C 29,C 11,C 51) 0.03 -0.000000 -0.00 0.03 150. D(C 51,C 30,C 10,C 52) -0.01 -0.000000 0.00 -0.01 151. D(C 60,C 31,C 9,C 53) 0.01 0.000000 -0.00 0.01 152. D(C 53,C 32,C 8,C 54) -0.02 0.000000 -0.00 -0.02 153. D(C 54,C 33,C 7,C 55) 0.02 0.000000 -0.00 0.02 154. D(C 55,C 34,C 6,C 56) -0.01 0.000000 -0.00 -0.01 155. D(C 56,C 35,C 5,C 57) 0.01 -0.000000 0.00 0.01 156. D(C 57,C 36,C 4,C 58) 0.00 -0.000000 0.00 0.00 157. D(C 58,C 37,C 3,C 59) -0.02 -0.000000 0.00 -0.02 158. D(C 59,C 38,C 2,C 40) 0.03 0.000000 -0.00 0.03 159. D(C 40,C 39,C 1,C 41) -0.01 -0.000000 0.00 -0.01 160. D(C 2,C 40,C 39,C 1) 0.01 -0.000000 0.00 0.01 161. D(C 39,C 40,C 2,C 38) -0.02 -0.000000 0.00 -0.02 162. D(C 1,C 41,C 20,C 0) -0.01 -0.000000 0.00 -0.01 163. D(C 20,C 41,C 1,C 39) 0.01 -0.000000 0.00 0.01 164. D(C 61,C 42,C 0,C 20) -0.00 -0.000000 0.00 -0.00 165. D(C 19,C 43,C 22,C 18) -0.01 0.000000 -0.00 -0.01 166. D(C 22,C 43,C 19,C 21) 0.01 0.000000 -0.00 0.01 167. D(C 18,C 44,C 23,C 17) 0.02 0.000000 -0.00 0.01 168. D(C 23,C 44,C 18,C 22) -0.02 0.000000 -0.00 -0.02 169. D(C 17,C 45,C 24,C 16) -0.01 0.000000 -0.00 -0.01 170. D(C 24,C 45,C 17,C 23) 0.02 0.000000 -0.00 0.02 171. D(C 16,C 46,C 25,C 15) 0.01 0.000000 0.00 0.01 172. D(C 25,C 46,C 16,C 24) -0.01 0.000000 0.00 -0.01 173. D(C 15,C 47,C 26,C 14) -0.01 -0.000000 0.00 -0.01 174. D(C 26,C 47,C 15,C 25) 0.01 0.000000 0.00 0.01 175. D(C 14,C 48,C 27,C 13) -0.01 -0.000000 0.00 -0.01 176. D(C 27,C 48,C 14,C 26) 0.01 -0.000000 0.00 0.01 177. D(C 13,C 49,C 28,C 12) 0.02 -0.000000 -0.00 0.02 178. D(C 28,C 49,C 13,C 27) -0.02 -0.000000 0.00 -0.02 179. D(C 12,C 50,C 29,C 11) -0.03 -0.000000 0.00 -0.03 180. D(C 29,C 50,C 12,C 28) 0.02 -0.000000 -0.00 0.02 181. D(C 11,C 51,C 30,C 10) 0.01 -0.000000 0.00 0.01 182. D(C 30,C 51,C 11,C 29) -0.02 -0.000000 0.00 -0.02 183. D(C 60,C 52,C 10,C 30) -0.00 -0.000000 0.00 -0.00 184. D(C 9,C 53,C 32,C 8) 0.02 0.000000 -0.00 0.02 185. D(C 32,C 53,C 9,C 31) -0.01 0.000000 -0.00 -0.01 186. D(C 8,C 54,C 33,C 7) -0.02 0.000000 -0.00 -0.02 187. D(C 33,C 54,C 8,C 32) 0.01 0.000000 -0.00 0.01 188. D(C 7,C 55,C 34,C 6) 0.02 0.000000 -0.00 0.02 189. D(C 34,C 55,C 7,C 33) -0.02 0.000000 -0.00 -0.02 190. D(C 6,C 56,C 35,C 5) -0.02 -0.000000 0.00 -0.02 191. D(C 35,C 56,C 6,C 34) 0.02 0.000000 -0.00 0.02 192. D(C 5,C 57,C 36,C 4) -0.00 -0.000000 0.00 -0.00 193. D(C 36,C 57,C 5,C 35) -0.00 -0.000000 0.00 -0.00 194. D(C 4,C 58,C 37,C 3) 0.02 -0.000000 -0.00 0.02 195. D(C 37,C 58,C 4,C 36) -0.01 -0.000000 0.00 -0.01 196. D(C 3,C 59,C 38,C 2) -0.03 -0.000000 0.00 -0.03 197. D(C 38,C 59,C 3,C 37) 0.02 -0.000000 -0.00 0.02 198. D(C 31,C 60,C 52,C 10) 0.00 -0.000000 0.00 0.00 199. D(C 52,C 60,C 31,C 9) -0.00 0.000000 0.00 -0.00 200. D(C 21,C 61,C 42,C 0) -0.00 -0.000000 0.00 -0.00 201. D(C 42,C 61,C 21,C 19) 0.00 0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.221 %) Internal coordinates : 0.000 s ( 0.436 %) B/P matrices and projection : 0.007 s (51.839 %) Hessian update/contruction : 0.001 s ( 5.400 %) Making the step : 0.004 s (24.761 %) Converting the step to Cartesian: 0.001 s ( 3.651 %) Storing new data : 0.000 s ( 0.270 %) Checking convergence : 0.000 s ( 0.726 %) Final printing : 0.002 s (12.695 %) Total time : 0.014 s Time for energy+gradient : 104.164 s Time for complete geometry iter : 116.849 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.381061 2.544582 -0.000006 C 11.049239 6.106228 -0.000008 C 8.693757 9.120427 -0.000013 C 5.560564 11.275574 -0.000045 C 1.906147 12.407407 -0.000029 C -1.897026 12.408255 -0.000004 C -5.550495 11.273726 0.000021 C -8.679192 9.112282 0.000024 C -11.029394 6.093893 0.000008 C -12.360933 2.532292 0.000000 C -12.360280 -2.537104 -0.000009 C -11.033733 -6.125496 0.000017 C -8.724737 -9.146219 0.000014 C -5.578435 -11.319756 0.000016 C -1.933532 -12.401021 0.000015 C 1.892846 -12.360333 0.000024 C 5.527758 -11.238998 0.000028 C 8.698388 -9.098199 -0.000012 C 11.049042 -6.109827 -0.000006 C 12.384067 -2.525154 -0.000012 C 12.061770 3.767819 -0.000004 C 12.576712 -1.275715 -0.000012 C 11.619196 -4.955730 -0.000010 C 9.579548 -8.191565 -0.000010 C 6.661403 -10.629083 0.000013 C 3.131029 -12.105402 0.000029 C -0.651094 -12.512486 0.000018 C -4.410053 -11.802381 0.000010 C -7.749103 -9.985934 0.000019 C -10.372748 -7.203009 0.000005 C -12.037100 -3.783067 0.000001 C -12.557332 1.260094 -0.000010 C -11.591120 4.961333 0.000014 C -9.568616 8.181767 0.000010 C -6.658225 10.664462 0.000027 C -3.158457 12.151795 0.000001 C 0.648195 12.533270 -0.000025 C 4.375507 11.778114 -0.000032 C 7.729375 9.937934 -0.000044 C 10.363814 7.195792 -0.000007 C 9.584979 8.191652 -0.000018 C 11.610414 4.973340 -0.000001 C 12.577497 1.272410 -0.000011 C 12.060476 -3.771034 -0.000006 C 10.374270 -7.178915 -0.000019 C 7.709892 -9.922869 0.000008 C 4.361045 -11.725797 0.000026 C 0.613017 -12.498719 0.000031 C -3.176164 -12.168859 0.000017 C -6.708861 -10.704026 0.000002 C -9.591180 -8.225754 0.000026 C -11.597660 -4.968413 0.000003 C -12.554888 -1.287999 -0.000015 C -12.041256 3.755334 -0.000001 C -10.345535 7.184445 0.000016 C -7.716799 9.932081 0.000014 C -4.366041 11.777733 0.000025 C -0.639043 12.533431 -0.000015 C 3.167664 12.151452 -0.000039 C 6.669382 10.668229 -0.000035 C -12.621098 -0.002456 -0.000012 C 12.642074 0.009868 -0.000015 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.396814 4.808564 -0.000011 1 C 6.0000 0 12.011 20.880036 11.539099 -0.000015 2 C 6.0000 0 12.011 16.428819 17.235108 -0.000025 3 C 6.0000 0 12.011 10.507943 21.307747 -0.000085 4 C 6.0000 0 12.011 3.602095 23.446601 -0.000056 5 C 6.0000 0 12.011 -3.584859 23.448204 -0.000007 6 C 6.0000 0 12.011 -10.488915 21.304255 0.000040 7 C 6.0000 0 12.011 -16.401297 17.219717 0.000045 8 C 6.0000 0 12.011 -20.842535 11.515790 0.000014 9 C 6.0000 0 12.011 -23.358778 4.785338 0.000001 10 C 6.0000 0 12.011 -23.357545 -4.794432 -0.000017 11 C 6.0000 0 12.011 -20.850733 -11.575509 0.000032 12 C 6.0000 0 12.011 -16.487363 -17.283850 0.000026 13 C 6.0000 0 12.011 -10.541714 -21.391239 0.000031 14 C 6.0000 0 12.011 -3.653846 -23.434533 0.000028 15 C 6.0000 0 12.011 3.576960 -23.357645 0.000046 16 C 6.0000 0 12.011 10.445949 -21.238628 0.000053 17 C 6.0000 0 12.011 16.437571 -17.193104 -0.000022 18 C 6.0000 0 12.011 20.879663 -11.545900 -0.000011 19 C 6.0000 0 12.011 23.402495 -4.771849 -0.000023 20 C 6.0000 0 12.011 22.793441 7.120145 -0.000008 21 C 6.0000 0 12.011 23.766541 -2.410751 -0.000022 22 C 6.0000 0 12.011 21.957098 -9.364973 -0.000018 23 C 6.0000 0 12.011 18.102723 -15.479815 -0.000019 24 C 6.0000 0 12.011 12.588226 -20.086057 0.000025 25 C 6.0000 0 12.011 5.916787 -22.875895 0.000055 26 C 6.0000 0 12.011 -1.230389 -23.645171 0.000035 27 C 6.0000 0 12.011 -8.333792 -22.303268 0.000019 28 C 6.0000 0 12.011 -14.643682 -18.870681 0.000036 29 C 6.0000 0 12.011 -19.601653 -13.611715 0.000009 30 C 6.0000 0 12.011 -22.746822 -7.148961 0.000003 31 C 6.0000 0 12.011 -23.729919 2.381232 -0.000019 32 C 6.0000 0 12.011 -21.904042 9.375560 0.000027 33 C 6.0000 0 12.011 -18.082064 15.461300 0.000019 34 C 6.0000 0 12.011 -12.582222 20.152912 0.000052 35 C 6.0000 0 12.011 -5.968619 22.963564 0.000002 36 C 6.0000 0 12.011 1.224911 23.684448 -0.000048 37 C 6.0000 0 12.011 8.268511 22.257410 -0.000060 38 C 6.0000 0 12.011 14.606402 18.779973 -0.000084 39 C 6.0000 0 12.011 19.584770 13.598075 -0.000013 40 C 6.0000 0 12.011 18.112986 15.479979 -0.000034 41 C 6.0000 0 12.011 21.940502 9.398251 -0.000001 42 C 6.0000 0 12.011 23.768026 2.404507 -0.000020 43 C 6.0000 0 12.011 22.790998 -7.126221 -0.000011 44 C 6.0000 0 12.011 19.604530 -13.566184 -0.000036 45 C 6.0000 0 12.011 14.569585 -18.751505 0.000015 46 C 6.0000 0 12.011 8.241180 -22.158546 0.000048 47 C 6.0000 0 12.011 1.158434 -23.619157 0.000059 48 C 6.0000 0 12.011 -6.002080 -22.995811 0.000033 49 C 6.0000 0 12.011 -12.677910 -20.227677 0.000004 50 C 6.0000 0 12.011 -18.124703 -15.544422 0.000048 51 C 6.0000 0 12.011 -21.916402 -9.388940 0.000006 52 C 6.0000 0 12.011 -23.725301 -2.433965 -0.000029 53 C 6.0000 0 12.011 -22.754676 7.096553 -0.000002 54 C 6.0000 0 12.011 -19.550227 13.576633 0.000030 55 C 6.0000 0 12.011 -14.582637 18.768914 0.000026 56 C 6.0000 0 12.011 -8.250622 22.256690 0.000047 57 C 6.0000 0 12.011 -1.207616 23.684752 -0.000029 58 C 6.0000 0 12.011 5.986018 22.962915 -0.000073 59 C 6.0000 0 12.011 12.603306 20.160030 -0.000067 60 C 6.0000 0 12.011 -23.850419 -0.004642 -0.000023 61 C 6.0000 0 12.011 23.890057 0.018649 -0.000028 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.802508339121 0.00000000 0.00000000 C 2 1 0 3.825400654313 162.49620801 0.00000000 C 3 2 1 3.802835560885 162.52819237 0.00000000 C 4 3 2 3.825677845146 162.68670248 0.00000000 C 5 4 3 3.803172503393 162.80417595 0.00000000 C 6 5 4 3.825570725394 162.73583272 0.00000000 C 7 6 5 3.802708314616 162.61293264 0.00000000 C 8 7 6 3.825456527566 162.54377766 0.00000000 C 9 8 7 3.802367600109 162.59341420 0.00000000 C 10 9 8 5.069396375017 159.49388549 0.00000000 C 11 10 9 3.825739469228 159.71915282 0.00000000 C 12 11 10 3.802135328329 162.89446684 0.00000000 C 13 12 11 3.824065513970 162.03135525 0.00000000 C 14 13 12 3.801900949176 161.88544851 0.00000000 C 15 14 13 3.826594035996 162.86772628 0.00000000 C 16 15 14 3.803942869070 163.46473683 0.00000000 C 17 16 15 3.825691304240 163.11739275 0.00000000 C 18 17 16 3.802096493743 162.21569803 0.00000000 C 19 18 17 3.825203054238 162.23803024 0.00000000 C 1 2 3 1.264220578609 5.87345685 180.00081732 C 20 19 18 1.264203182638 168.33848162 0.00000000 C 19 18 17 1.287251203668 168.10196999 0.00000000 C 18 17 16 1.264289505699 168.21078199 0.00000000 C 17 16 15 1.287301460611 168.86369938 0.00000000 C 16 15 14 1.264154796216 168.97510646 0.00000000 C 15 14 13 1.287273347022 168.44442014 0.00000000 C 14 13 12 1.264137688460 167.80651781 0.00000000 C 13 12 11 1.287238553045 168.11188742 0.00000000 C 12 11 10 1.264094933386 168.76180907 0.00000000 C 11 10 9 1.287194375066 165.46631616 0.00000000 C 10 9 8 1.287268905908 168.27717842 0.00000000 C 9 8 7 1.264210800430 168.47508610 0.00000000 C 8 7 6 1.287218486632 168.34503572 0.00000000 C 7 6 5 1.264226873254 168.44007677 0.00000000 C 6 5 4 1.287237684452 168.49509482 0.00000000 C 5 4 3 1.264232588230 168.50504542 0.00000000 C 4 3 2 1.287208162512 168.45814167 0.00000000 C 3 2 1 1.264258406541 168.29426263 0.00000000 C 2 1 21 1.287228188202 168.32920796 180.00138483 C 40 2 21 1.264247130161 174.14532293 0.00000000 C 2 1 21 1.264259547507 5.84894884 0.00000000 C 1 2 3 1.287248671592 168.27523668 0.00000000 C 23 19 24 1.264213140527 174.13898629 0.00000000 C 19 18 17 1.264225378860 5.92988873 180.00263092 C 25 17 26 1.264147610599 174.31840215 0.00000000 C 17 16 15 1.264196936773 5.50335444 180.00078713 C 27 15 28 1.264185400194 174.40859886 0.00000000 C 15 14 13 1.264133432854 5.94045189 179.99934479 C 29 13 30 1.264024261935 173.89965553 0.00000000 C 13 12 11 1.264112649492 5.87458136 179.99674016 C 31 11 32 1.264180140326 174.19995851 0.00000000 C 11 10 9 1.264174292174 8.84799293 180.00245988 C 10 9 8 1.264130106520 5.85055311 180.00117889 C 34 8 35 1.264221331147 174.21216549 0.00000000 C 8 7 6 1.264227783070 5.78704876 180.00511788 C 36 6 37 1.264191896167 174.28120729 0.00000000 C 6 5 4 1.264195269979 5.69530072 180.00089346 C 38 4 39 1.264225616053 174.19604432 0.00000000 C 4 3 2 1.264257746316 5.81056494 180.00158752 C 32 10 54 1.264159404770 174.11538334 0.00000000 C 43 1 21 1.264192335928 174.15026437 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.185699382890 0.00000000 0.00000000 C 2 1 0 7.228959589174 162.49620801 0.00000000 C 3 2 1 7.186317742409 162.52819237 0.00000000 C 4 3 2 7.229483403936 162.68670248 0.00000000 C 5 4 3 7.186954471473 162.80417595 0.00000000 C 6 5 4 7.229280976941 162.73583272 0.00000000 C 7 6 5 7.186077281810 162.61293264 0.00000000 C 8 7 6 7.229065174321 162.54377766 0.00000000 C 9 8 7 7.185433424701 162.59341420 0.00000000 C 10 9 8 9.579770813075 159.49388549 0.00000000 C 11 10 9 7.229599856574 159.71915282 0.00000000 C 12 11 10 7.184994494649 162.89446684 0.00000000 C 13 12 11 7.226436539577 162.03135525 0.00000000 C 14 13 12 7.184551582238 161.88544851 0.00000000 C 15 14 13 7.231214753729 162.86772628 0.00000000 C 16 15 14 7.188410251624 163.46473683 0.00000000 C 17 16 15 7.229508837938 163.11739275 0.00000000 C 18 17 16 7.184921107917 162.21569803 0.00000000 C 19 18 17 7.228586179148 162.23803024 0.00000000 C 1 2 3 2.389030666439 5.87345685 180.00081732 C 20 19 18 2.388997792818 168.33848162 0.00000000 C 19 18 17 2.432552240494 168.10196999 0.00000000 C 18 17 16 2.389160919762 168.21078199 0.00000000 C 17 16 15 2.432647212352 168.86369938 0.00000000 C 16 15 14 2.388906355731 168.97510646 0.00000000 C 15 14 13 2.432594085367 168.44442014 0.00000000 C 14 13 12 2.388874026759 167.80651781 0.00000000 C 13 12 11 2.432528334281 168.11188742 0.00000000 C 12 11 10 2.388793231376 168.76180907 0.00000000 C 11 10 9 2.432444849999 165.46631616 0.00000000 C 10 9 8 2.432585692878 168.27717842 0.00000000 C 9 8 7 2.389012188359 168.47508610 0.00000000 C 8 7 6 2.432490414254 168.34503572 0.00000000 C 7 6 5 2.389042561594 168.44007677 0.00000000 C 6 5 4 2.432526692878 168.49509482 0.00000000 C 5 4 3 2.389053361334 168.50504542 0.00000000 C 4 3 2 2.432470904495 168.45814167 0.00000000 C 3 2 1 2.389102150869 168.29426263 0.00000000 C 2 1 21 2.432508747565 168.32920796 180.00138483 C 40 2 21 2.389080841600 174.14532293 0.00000000 C 2 1 21 2.389104306983 5.84894884 0.00000000 C 1 2 3 2.432547455563 168.27523668 0.00000000 C 23 19 24 2.389016610501 174.13898629 0.00000000 C 19 18 17 2.389039737599 5.92988873 180.00263092 C 25 17 26 2.388892776884 174.31840215 0.00000000 C 17 16 15 2.388985989842 5.50335444 180.00078713 C 27 15 28 2.388964188868 174.40859886 0.00000000 C 15 14 13 2.388865984827 5.94045189 179.99934479 C 29 13 30 2.388659681689 173.89965553 0.00000000 C 13 12 11 2.388826709966 5.87458136 179.99674016 C 31 11 32 2.388954249157 174.19995851 0.00000000 C 11 10 9 2.388943197753 8.84799293 180.00245988 C 10 9 8 2.388859698967 5.85055311 180.00117889 C 34 8 35 2.389032088530 174.21216549 0.00000000 C 8 7 6 2.389044280896 5.78704876 180.00511788 C 36 6 37 2.388976464478 174.28120729 0.00000000 C 6 5 4 2.388982840059 5.69530072 180.00089346 C 38 4 39 2.389040185828 174.19604432 0.00000000 C 4 3 2 2.389100903226 5.81056494 180.00158752 C 32 10 54 2.388915064636 174.11538334 0.00000000 C 43 1 21 2.388977295505 174.15026437 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 ... 69574 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 = 47.90 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= 3935.832666631084 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.072e-10 Time for diagonalization ... 0.174 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 ... 0.208 sec Total time needed ... 0.404 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 ... 375875 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 (C62a.en.tmp) **** Finished Guess after 12.2 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 -2360.3992671260607494 0.00e+00 5.99e-04 1.16e-03 6.89e-03 0.700 1.7 Warning: op=0 Small HOMO/LUMO gap ( 0.028) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3995212738159353 -2.54e-04 5.22e-04 9.92e-04 4.86e-03 0.700 2.6 ***Turning on AO-DIIS*** 3 -2360.3997206957515118 -1.99e-04 4.52e-04 8.19e-04 3.40e-03 0.700 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -2360.3998612141763260 -1.41e-04 1.14e-03 2.11e-03 2.38e-03 2.4 *** Restarting incremental Fock matrix formation *** 5 -2360.4001928197026245 -3.32e-04 1.23e-04 1.65e-04 3.36e-04 1.5 6 -2360.4002087581316118 -1.59e-05 3.87e-04 8.26e-04 2.34e-04 1.4 7 -2360.4002172834520934 -8.53e-06 1.75e-04 3.87e-04 2.83e-04 1.5 8 -2360.4002127778790054 4.51e-06 2.16e-04 4.75e-04 3.21e-04 1.6 9 -2360.4002234032464003 -1.06e-05 3.28e-05 8.80e-05 5.10e-05 2.1 10 -2360.4002232987863863 1.04e-07 1.54e-05 3.87e-05 8.60e-05 2.4 11 -2360.4002236059900497 -3.07e-07 1.78e-05 3.99e-05 1.28e-05 1.8 12 -2360.4002234948252408 1.11e-07 6.15e-06 1.60e-05 3.05e-05 1.9 13 -2360.4002235713655864 -7.65e-08 8.89e-06 2.26e-05 2.49e-06 2.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62a.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40022361851561 Eh -64229.75546 eV Components: Nuclear Repulsion : 3935.83266663108361 Eh 107099.45169 eV Electronic Energy : -6296.23289024959922 Eh -171329.20715 eV One Electron Energy: -10992.64243789503053 Eh -299125.00796 eV Two Electron Energy: 4696.40954764543130 Eh 127795.80080 eV Virial components: Potential Energy : -4711.04869156560926 Eh -128194.15216 eV Kinetic Energy : 2350.64846794709365 Eh 63964.39670 eV Virial Ratio : 2.00414853850093 DFT components: N(Alpha) : 186.000001351557 electrons N(Beta) : 186.000001351557 electrons N(Total) : 372.000002703115 electrons E(X) : -321.817648405841 Eh E(C) : -12.135264834441 Eh E(XC) : -333.952913240281 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.6540e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2629e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.8910e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3830e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4918e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.3043e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 37.7 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 ... C62a.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, -0.0001, -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: 68.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023685942 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225261 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420684298751 ------------------------- -------------------- ************************************************************ * 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 : 0.000019231 0.000003971 0.000000000 2 C : 0.000017070 0.000009580 0.000000000 3 C : 0.000013398 0.000014217 0.000000001 4 C : 0.000008426 0.000017426 -0.000000001 5 C : 0.000002890 0.000019012 -0.000000000 6 C : -0.000002898 0.000019088 0.000000000 7 C : -0.000008489 0.000017490 0.000000000 8 C : -0.000013412 0.000014168 0.000000000 9 C : -0.000016979 0.000009514 -0.000000000 10 C : -0.000019254 0.000003982 0.000000000 11 C : -0.000018918 -0.000003944 -0.000000000 12 C : -0.000016772 -0.000009192 0.000000001 13 C : -0.000013880 -0.000014508 -0.000000000 14 C : -0.000008729 -0.000018271 0.000000000 15 C : -0.000002579 -0.000018978 -0.000000000 16 C : 0.000002841 -0.000018247 0.000000000 17 C : 0.000008127 -0.000017044 0.000000001 18 C : 0.000013503 -0.000014579 -0.000000001 19 C : 0.000017353 -0.000009691 0.000000000 20 C : 0.000019178 -0.000003970 -0.000000000 21 C : 0.000018727 0.000005942 0.000000000 22 C : 0.000019488 -0.000001977 -0.000000000 23 C : 0.000018124 -0.000007833 0.000000000 24 C : 0.000015068 -0.000013161 -0.000000000 25 C : 0.000009913 -0.000016449 0.000000000 26 C : 0.000004608 -0.000017908 0.000000000 27 C : -0.000000716 -0.000018816 -0.000000000 28 C : -0.000006632 -0.000018811 -0.000000000 29 C : -0.000012415 -0.000016039 0.000000000 30 C : -0.000016028 -0.000011024 -0.000000000 31 C : -0.000018336 -0.000005749 0.000000000 32 C : -0.000019566 0.000002013 -0.000000000 33 C : -0.000017974 0.000007767 0.000000001 34 C : -0.000014726 0.000012739 -0.000000000 35 C : -0.000010271 0.000016573 0.000000001 36 C : -0.000004776 0.000018737 -0.000000000 37 C : 0.000000947 0.000019178 -0.000000000 38 C : 0.000006652 0.000018151 0.000000000 39 C : 0.000011808 0.000015444 -0.000000001 40 C : 0.000016018 0.000011240 0.000000000 41 C : 0.000014747 0.000012803 -0.000000000 42 C : 0.000017994 0.000007777 0.000000000 43 C : 0.000019516 0.000002012 -0.000000000 44 C : 0.000018757 -0.000005897 0.000000000 45 C : 0.000016276 -0.000011490 -0.000000001 46 C : 0.000011787 -0.000015653 0.000000000 47 C : 0.000006311 -0.000017504 0.000000000 48 C : 0.000001127 -0.000018562 0.000000000 49 C : -0.000004617 -0.000019084 0.000000000 50 C : -0.000010633 -0.000017306 -0.000000001 51 C : -0.000015086 -0.000012767 0.000000001 52 C : -0.000017553 -0.000007505 -0.000000000 53 C : -0.000019432 -0.000001999 -0.000000001 54 C : -0.000018688 0.000005939 -0.000000000 55 C : -0.000015958 0.000011168 0.000000000 56 C : -0.000011860 0.000015441 -0.000000000 57 C : -0.000006701 0.000018235 0.000000001 58 C : -0.000000941 0.000019195 -0.000000000 59 C : 0.000004749 0.000018658 -0.000000001 60 C : 0.000010209 0.000016544 -0.000000000 61 C : -0.000019613 -0.000000032 -0.000000000 62 C : 0.000019595 -0.000000016 -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 ... 0.0001533696 RMS gradient ... 0.0000112456 MAX gradient ... 0.0000196127 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000012888 -0.000015702 0.000000144 2 C : 0.000010228 -0.000018870 -0.000000523 3 C : 0.000039229 0.000087065 0.000001939 4 C : 0.000002710 -0.000051126 -0.000001060 5 C : -0.000021254 0.000026627 0.000000362 6 C : 0.000069116 0.000068820 0.000000401 7 C : -0.000031442 -0.000059773 -0.000000753 8 C : -0.000004504 0.000082450 0.000001271 9 C : 0.000056570 -0.000105965 -0.000000814 10 C : 0.000022292 0.000067080 0.000000637 11 C : 0.000091184 0.000079168 -0.000000099 12 C : 0.000262834 -0.000027082 0.000001313 13 C : -0.000076053 0.000066802 -0.000000948 14 C : 0.000029215 -0.000115942 0.000001210 15 C : -0.000175095 0.000141976 -0.000000285 16 C : 0.000101113 0.000083924 -0.000000761 17 C : -0.000086887 -0.000049782 0.000000719 18 C : 0.000086828 -0.000019946 -0.000000958 19 C : 0.000030083 -0.000043358 0.000000884 20 C : -0.000032277 0.000078662 -0.000000333 21 C : 0.000068120 0.000043531 -0.000000225 22 C : 0.000012770 -0.000074547 0.000000237 23 C : 0.000011095 0.000077674 -0.000000465 24 C : 0.000103079 -0.000074045 0.000000790 25 C : 0.000060125 0.000083035 -0.000000639 26 C : -0.000103938 -0.000036847 0.000000319 27 C : 0.000115167 0.000026629 -0.000000518 28 C : -0.000025580 0.000080440 -0.000000700 29 C : 0.000060392 -0.000121232 0.000001113 30 C : -0.000100950 0.000027939 -0.000001882 31 C : -0.000075621 -0.000098347 0.000000437 32 C : -0.000040234 -0.000098096 -0.000000344 33 C : -0.000061760 0.000089170 0.000001086 34 C : 0.000002560 -0.000039854 -0.000001017 35 C : 0.000010646 0.000088445 0.000000867 36 C : -0.000032993 -0.000051126 -0.000001141 37 C : 0.000031438 -0.000009029 -0.000000214 38 C : 0.000004566 0.000024917 0.000001180 39 C : -0.000031111 -0.000094159 -0.000002023 40 C : 0.000009717 0.000022363 0.000000493 41 C : -0.000032726 -0.000044405 -0.000000955 42 C : -0.000038906 0.000004350 0.000000477 43 C : 0.000014256 -0.000093742 0.000000014 44 C : -0.000003279 -0.000070396 0.000000444 45 C : -0.000075451 0.000083134 -0.000001008 46 C : -0.000068366 -0.000091644 0.000000813 47 C : 0.000066795 0.000075240 -0.000000417 48 C : -0.000114611 -0.000039043 0.000001046 49 C : 0.000000435 -0.000121725 0.000000565 50 C : -0.000094592 0.000094837 -0.000001568 51 C : 0.000055471 -0.000050642 0.000001625 52 C : 0.000022560 0.000067851 -0.000000655 53 C : -0.000081642 -0.000083904 -0.000000312 54 C : -0.000007000 -0.000065235 -0.000000938 55 C : -0.000002710 0.000031934 0.000000716 56 C : -0.000001015 -0.000094256 -0.000001276 57 C : 0.000029800 0.000042752 0.000001290 58 C : -0.000081260 -0.000039285 0.000000035 59 C : 0.000000815 -0.000023877 -0.000000799 60 C : 0.000017404 0.000081351 0.000001210 61 C : 0.000037484 0.000096027 0.000000261 62 C : -0.000021947 0.000098784 -0.000000266 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000381 0.0000000290 -0.0000629180 Norm of the Cartesian gradient ... 0.0007811316 RMS gradient ... 0.0000572754 MAX gradient ... 0.0002628344 ------- TIMINGS ------- Total SCF gradient time .... 1.267 sec Densities .... 0.043 sec ( 3.4%) One electron gradient .... 0.086 sec ( 6.8%) RI-J Coulomb gradient .... 0.399 sec ( 31.5%) XC gradient .... 0.628 sec ( 49.5%) 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 .... 201 Current Energy .... -2360.420684299 Eh Current gradient norm .... 0.000781132 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 .... 0.999451451 Lowest eigenvalues of augmented Hessian: -0.000013769 0.010079460 0.010235653 0.010943963 0.011381755 Length of the computed step .... 0.033136113 The final length of the internal step .... 0.033136113 Converting the step to Cartesian space: Initial RMS(Int)= 0.0023372412 Transforming coordinates: Iter 0: RMS(Cart)= 0.0069339718 RMS(Int)= 0.0023372349 done Storing new coordinates .... done The predicted energy change is .... -0.000006892 Previously predicted energy change .... -0.000028951 Actually observed energy change .... -0.000037756 Ratio of predicted to observed change .... 1.304151507 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000377561 0.0000050000 NO RMS gradient 0.0000601044 0.0001000000 YES MAX gradient 0.0001870586 0.0003000000 YES RMS step 0.0023372412 0.0020000000 NO MAX step 0.0200544997 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0106 Max(Angles) 0.11 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 8,C 0) 23.6780 0.000009 0.0001 23.6781 2. B(C 11,C 0) 24.9684 -0.000049 0.0032 24.9716 3. B(C 11,C 8) 12.2194 0.000009 0.0001 12.2195 4. B(C 14,C 8) 20.6106 -0.000090 0.0060 20.6166 5. B(C 14,C 0) 20.6949 0.000071 -0.0030 20.6919 6. B(C 14,C 11) 11.0542 -0.000187 0.0106 11.0648 7. B(C 17,C 11) 19.9548 -0.000021 0.0014 19.9562 8. B(C 17,C 8) 24.8995 0.000042 -0.0013 24.8982 9. B(C 17,C 14) 11.1331 0.000152 -0.0083 11.1249 10. B(C 17,C 0) 12.2113 0.000003 0.0009 12.2123 11. B(C 20,C 0) 1.2642 0.000040 0.0008 1.2650 12. B(C 21,C 19) 1.2642 -0.000069 0.0008 1.2650 13. B(C 22,C 18) 1.2873 0.000006 -0.0008 1.2864 14. B(C 23,C 17) 1.2643 0.000015 0.0008 1.2651 15. B(C 24,C 16) 1.2873 -0.000062 -0.0008 1.2865 16. B(C 25,C 15) 1.2642 -0.000179 0.0008 1.2650 17. B(C 26,C 14) 1.2873 -0.000072 -0.0008 1.2865 18. B(C 27,C 13) 1.2641 0.000105 0.0009 1.2650 19. B(C 28,C 12) 1.2872 0.000174 -0.0008 1.2864 20. B(C 29,C 11) 1.2641 0.000075 0.0009 1.2650 21. B(C 30,C 10) 1.2872 0.000054 -0.0008 1.2864 22. B(C 31,C 9) 1.2873 0.000072 -0.0008 1.2864 23. B(C 32,C 8) 1.2642 0.000011 0.0008 1.2650 24. B(C 33,C 7) 1.2872 0.000029 -0.0008 1.2864 25. B(C 34,C 6) 1.2642 -0.000023 0.0008 1.2650 26. B(C 35,C 5) 1.2872 0.000034 -0.0008 1.2864 27. B(C 36,C 4) 1.2642 -0.000002 0.0008 1.2650 28. B(C 37,C 3) 1.2872 0.000021 -0.0008 1.2864 29. B(C 38,C 2) 1.2643 -0.000010 0.0008 1.2651 30. B(C 39,C 1) 1.2872 0.000022 -0.0008 1.2864 31. B(C 40,C 39) 1.2642 0.000010 0.0008 1.2651 32. B(C 40,C 2) 1.2872 0.000021 -0.0008 1.2864 33. B(C 41,C 20) 1.2872 0.000018 -0.0008 1.2864 34. B(C 41,C 1) 1.2643 0.000000 0.0008 1.2651 35. B(C 42,C 0) 1.2872 -0.000002 -0.0008 1.2864 36. B(C 43,C 22) 1.2642 -0.000069 0.0008 1.2651 37. B(C 43,C 19) 1.2872 0.000001 -0.0008 1.2864 38. B(C 44,C 23) 1.2873 0.000005 -0.0008 1.2864 39. B(C 44,C 18) 1.2642 -0.000017 0.0008 1.2650 40. B(C 45,C 24) 1.2641 -0.000159 0.0008 1.2650 41. B(C 45,C 17) 1.2873 -0.000052 -0.0008 1.2865 42. B(C 46,C 25) 1.2873 -0.000070 -0.0008 1.2864 43. B(C 46,C 16) 1.2642 -0.000160 0.0008 1.2650 44. B(C 47,C 26) 1.2642 -0.000186 0.0008 1.2650 45. B(C 47,C 15) 1.2873 -0.000067 -0.0008 1.2865 46. B(C 48,C 27) 1.2872 0.000157 -0.0008 1.2864 47. B(C 48,C 14) 1.2641 0.000130 0.0008 1.2650 48. B(C 49,C 28) 1.2640 0.000051 0.0009 1.2649 49. B(C 49,C 13) 1.2872 0.000181 -0.0008 1.2864 50. B(C 50,C 29) 1.2872 0.000152 -0.0008 1.2864 51. B(C 50,C 12) 1.2641 0.000076 0.0009 1.2650 52. B(C 51,C 30) 1.2642 -0.000017 0.0008 1.2650 53. B(C 51,C 11) 1.2872 0.000040 -0.0008 1.2864 54. B(C 52,C 10) 1.2642 -0.000007 0.0008 1.2650 55. B(C 53,C 32) 1.2873 0.000065 -0.0008 1.2864 56. B(C 53,C 9) 1.2641 0.000002 0.0008 1.2650 57. B(C 54,C 33) 1.2642 0.000002 0.0008 1.2650 58. B(C 54,C 8) 1.2872 0.000028 -0.0008 1.2864 59. B(C 55,C 34) 1.2872 0.000034 -0.0008 1.2864 60. B(C 55,C 7) 1.2642 -0.000024 0.0008 1.2651 61. B(C 56,C 35) 1.2642 -0.000010 0.0008 1.2650 62. B(C 56,C 6) 1.2872 0.000032 -0.0008 1.2864 63. B(C 57,C 0) 16.4104 0.000001 -0.0008 16.4096 64. B(C 57,C 36) 1.2872 0.000030 -0.0008 1.2864 65. B(C 57,C 5) 1.2642 -0.000044 0.0008 1.2650 66. B(C 57,C 17) 23.5609 0.000029 -0.0010 23.5599 67. B(C 57,C 14) 24.9680 -0.000025 0.0025 24.9705 68. B(C 57,C 11) 21.3590 -0.000014 0.0020 21.3609 69. B(C 57,C 8) 12.2240 0.000012 0.0007 12.2248 70. B(C 58,C 37) 1.2642 0.000016 0.0008 1.2650 71. B(C 58,C 4) 1.2872 0.000023 -0.0008 1.2864 72. B(C 59,C 38) 1.2872 0.000023 -0.0008 1.2864 73. B(C 59,C 3) 1.2643 -0.000005 0.0008 1.2651 74. B(C 60,C 52) 1.2872 0.000066 -0.0008 1.2864 75. B(C 60,C 31) 1.2642 -0.000030 0.0008 1.2650 76. B(C 61,C 42) 1.2642 -0.000096 0.0008 1.2650 77. B(C 61,C 21) 1.2872 0.000003 -0.0008 1.2864 78. A(C 20,C 0,C 42) 174.15 0.000008 -0.01 174.14 79. A(C 39,C 1,C 41) 174.18 -0.000010 -0.00 174.18 80. A(C 38,C 2,C 40) 174.11 -0.000069 0.02 174.13 81. A(C 37,C 3,C 59) 174.27 0.000030 -0.01 174.25 82. A(C 36,C 4,C 58) 174.24 -0.000000 -0.00 174.24 83. A(C 35,C 5,C 57) 174.19 -0.000052 0.02 174.21 84. A(C 34,C 6,C 56) 174.24 0.000010 0.00 174.24 85. A(C 33,C 7,C 55) 174.13 -0.000032 0.02 174.15 86. A(C 32,C 8,C 54) 174.29 0.000091 -0.03 174.26 87. A(C 31,C 9,C 53) 174.13 -0.000028 0.02 174.14 88. A(C 30,C 10,C 52) 174.31 0.000092 -0.04 174.27 89. A(C 29,C 11,C 51) 174.46 0.000146 -0.11 174.34 90. A(C 28,C 12,C 50) 173.99 -0.000053 0.06 174.05 91. A(C 27,C 13,C 49) 173.87 -0.000165 0.11 173.98 92. A(C 26,C 14,C 48) 174.38 0.000041 -0.03 174.35 93. A(C 25,C 15,C 47) 174.54 0.000155 -0.10 174.44 94. A(C 24,C 16,C 46) 174.37 0.000054 -0.04 174.32 95. A(C 23,C 17,C 45) 174.02 -0.000076 0.06 174.08 96. A(C 22,C 18,C 44) 174.03 -0.000044 0.03 174.06 97. A(C 21,C 19,C 43) 174.21 0.000078 -0.02 174.18 98. A(C 0,C 20,C 41) 174.10 -0.000090 0.03 174.13 99. A(C 19,C 21,C 61) 174.15 0.000033 -0.01 174.14 100. A(C 18,C 22,C 43) 174.14 0.000008 0.01 174.15 101. A(C 17,C 23,C 44) 173.94 -0.000179 0.09 174.03 102. A(C 16,C 24,C 45) 174.32 0.000023 -0.01 174.30 103. A(C 15,C 25,C 46) 174.48 0.000116 -0.08 174.40 104. A(C 14,C 26,C 47) 174.41 0.000073 -0.06 174.35 105. A(C 13,C 27,C 48) 174.10 -0.000049 0.06 174.16 106. A(C 12,C 28,C 49) 173.90 -0.000131 0.11 174.01 107. A(C 11,C 29,C 50) 174.14 0.000007 -0.04 174.10 108. A(C 10,C 30,C 51) 174.20 -0.000012 -0.03 174.17 109. A(C 9,C 31,C 60) 174.12 -0.000053 0.03 174.14 110. A(C 8,C 32,C 53) 174.09 -0.000077 0.02 174.11 111. A(C 7,C 33,C 54) 174.21 0.000042 -0.02 174.19 112. A(C 6,C 34,C 55) 174.13 -0.000055 0.03 174.16 113. A(C 5,C 35,C 56) 174.28 0.000014 0.00 174.29 114. A(C 4,C 36,C 57) 174.29 0.000022 -0.01 174.28 115. A(C 3,C 37,C 58) 174.20 0.000003 -0.01 174.19 116. A(C 2,C 38,C 59) 174.28 0.000053 -0.02 174.26 117. A(C 1,C 39,C 40) 174.15 -0.000016 0.00 174.15 118. A(C 2,C 40,C 39) 174.21 0.000025 -0.01 174.20 119. A(C 1,C 41,C 20) 174.17 -0.000008 0.00 174.18 120. A(C 0,C 42,C 61) 174.15 0.000015 -0.01 174.14 121. A(C 19,C 43,C 22) 174.13 0.000017 0.00 174.13 122. A(C 18,C 44,C 23) 174.13 0.000021 0.02 174.16 123. A(C 17,C 45,C 24) 174.13 -0.000078 0.04 174.16 124. A(C 16,C 46,C 25) 174.50 0.000130 -0.08 174.43 125. A(C 15,C 47,C 26) 174.45 0.000060 -0.06 174.39 126. A(C 14,C 48,C 27) 174.04 -0.000129 0.04 174.09 127. A(C 13,C 49,C 28) 173.96 -0.000096 0.10 174.06 128. A(C 12,C 50,C 29) 174.12 0.000002 0.02 174.14 129. A(C 11,C 51,C 30) 174.36 0.000125 -0.09 174.27 130. A(C 10,C 52,C 60) 174.09 -0.000063 0.02 174.11 131. A(C 9,C 53,C 32) 174.18 -0.000032 0.02 174.20 132. A(C 8,C 54,C 33) 174.17 0.000043 -0.02 174.16 133. A(C 7,C 55,C 34) 174.25 0.000047 -0.01 174.24 134. A(C 6,C 56,C 35) 174.16 -0.000023 0.01 174.17 135. A(C 5,C 57,C 36) 174.31 0.000023 -0.01 174.30 136. A(C 4,C 58,C 37) 174.29 0.000032 -0.01 174.29 137. A(C 3,C 59,C 38) 174.15 -0.000052 0.02 174.16 138. A(C 31,C 60,C 52) 174.16 -0.000010 0.01 174.17 139. A(C 21,C 61,C 42) 174.16 0.000045 -0.02 174.15 140. D(C 41,C 20,C 0,C 42) 0.00 -0.000000 0.00 0.00 141. D(C 61,C 21,C 19,C 43) -0.00 0.000000 0.00 -0.00 142. D(C 43,C 22,C 18,C 44) 0.01 -0.000000 -0.00 0.01 143. D(C 44,C 23,C 17,C 45) -0.01 0.000000 -0.00 -0.01 144. D(C 45,C 24,C 16,C 46) 0.01 0.000000 -0.00 0.01 145. D(C 46,C 25,C 15,C 47) -0.01 -0.000000 0.00 -0.01 146. D(C 47,C 26,C 14,C 48) 0.00 -0.000000 0.00 0.00 147. D(C 48,C 27,C 13,C 49) 0.01 -0.000000 -0.00 0.01 148. D(C 49,C 28,C 12,C 50) -0.02 -0.000000 -0.00 -0.02 149. D(C 50,C 29,C 11,C 51) 0.03 0.000000 -0.00 0.03 150. D(C 51,C 30,C 10,C 52) -0.01 -0.000000 0.00 -0.01 151. D(C 60,C 31,C 9,C 53) 0.01 0.000000 -0.00 0.01 152. D(C 53,C 32,C 8,C 54) -0.02 0.000000 0.00 -0.02 153. D(C 54,C 33,C 7,C 55) 0.02 0.000000 -0.00 0.02 154. D(C 55,C 34,C 6,C 56) -0.01 0.000000 -0.00 -0.01 155. D(C 56,C 35,C 5,C 57) 0.01 -0.000000 0.00 0.01 156. D(C 57,C 36,C 4,C 58) 0.00 -0.000000 0.00 0.01 157. D(C 58,C 37,C 3,C 59) -0.02 -0.000000 0.00 -0.02 158. D(C 59,C 38,C 2,C 40) 0.03 0.000000 -0.00 0.03 159. D(C 40,C 39,C 1,C 41) -0.01 0.000000 0.00 -0.01 160. D(C 2,C 40,C 39,C 1) 0.01 0.000000 -0.00 0.01 161. D(C 39,C 40,C 2,C 38) -0.02 0.000000 0.00 -0.02 162. D(C 1,C 41,C 20,C 0) -0.01 -0.000000 0.00 -0.01 163. D(C 20,C 41,C 1,C 39) 0.01 0.000000 -0.00 0.01 164. D(C 61,C 42,C 0,C 20) -0.00 -0.000000 0.00 -0.00 165. D(C 19,C 43,C 22,C 18) -0.01 -0.000000 0.00 -0.01 166. D(C 22,C 43,C 19,C 21) 0.01 0.000000 -0.00 0.01 167. D(C 18,C 44,C 23,C 17) 0.01 0.000000 -0.00 0.01 168. D(C 23,C 44,C 18,C 22) -0.02 -0.000000 0.00 -0.02 169. D(C 17,C 45,C 24,C 16) -0.01 0.000000 -0.00 -0.01 170. D(C 24,C 45,C 17,C 23) 0.02 0.000000 -0.00 0.01 171. D(C 16,C 46,C 25,C 15) 0.01 0.000000 0.00 0.01 172. D(C 25,C 46,C 16,C 24) -0.01 0.000000 0.00 -0.01 173. D(C 15,C 47,C 26,C 14) -0.01 -0.000000 0.00 -0.01 174. D(C 26,C 47,C 15,C 25) 0.01 0.000000 0.00 0.02 175. D(C 14,C 48,C 27,C 13) -0.01 -0.000000 0.00 -0.01 176. D(C 27,C 48,C 14,C 26) 0.01 -0.000000 0.00 0.01 177. D(C 13,C 49,C 28,C 12) 0.02 0.000000 -0.00 0.02 178. D(C 28,C 49,C 13,C 27) -0.02 -0.000000 0.00 -0.02 179. D(C 12,C 50,C 29,C 11) -0.03 -0.000000 0.00 -0.03 180. D(C 29,C 50,C 12,C 28) 0.02 0.000000 -0.00 0.02 181. D(C 11,C 51,C 30,C 10) 0.01 -0.000000 0.00 0.01 182. D(C 30,C 51,C 11,C 29) -0.02 -0.000000 0.00 -0.02 183. D(C 60,C 52,C 10,C 30) -0.00 -0.000000 0.00 -0.00 184. D(C 9,C 53,C 32,C 8) 0.02 0.000000 -0.00 0.02 185. D(C 32,C 53,C 9,C 31) -0.01 0.000000 -0.00 -0.01 186. D(C 8,C 54,C 33,C 7) -0.02 0.000000 0.00 -0.02 187. D(C 33,C 54,C 8,C 32) 0.01 0.000000 -0.00 0.01 188. D(C 7,C 55,C 34,C 6) 0.02 0.000000 -0.00 0.02 189. D(C 34,C 55,C 7,C 33) -0.02 -0.000000 0.00 -0.02 190. D(C 6,C 56,C 35,C 5) -0.02 -0.000000 0.00 -0.02 191. D(C 35,C 56,C 6,C 34) 0.02 0.000000 -0.00 0.02 192. D(C 5,C 57,C 36,C 4) -0.00 -0.000000 0.00 -0.00 193. D(C 36,C 57,C 5,C 35) -0.00 -0.000000 0.00 -0.00 194. D(C 4,C 58,C 37,C 3) 0.02 0.000000 -0.00 0.02 195. D(C 37,C 58,C 4,C 36) -0.01 -0.000000 0.00 -0.01 196. D(C 3,C 59,C 38,C 2) -0.03 -0.000000 0.00 -0.03 197. D(C 38,C 59,C 3,C 37) 0.02 0.000000 -0.00 0.02 198. D(C 31,C 60,C 52,C 10) 0.00 0.000000 0.00 0.00 199. D(C 52,C 60,C 31,C 9) -0.00 0.000000 0.00 -0.00 200. D(C 21,C 61,C 42,C 0) -0.00 -0.000000 0.00 -0.00 201. D(C 42,C 61,C 21,C 19) 0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.225 %) Internal coordinates : 0.000 s ( 0.450 %) B/P matrices and projection : 0.007 s (50.678 %) Hessian update/contruction : 0.001 s ( 5.240 %) Making the step : 0.004 s (25.616 %) Converting the step to Cartesian: 0.001 s ( 3.709 %) Storing new data : 0.000 s ( 0.274 %) Checking convergence : 0.000 s ( 1.004 %) Final printing : 0.002 s (12.805 %) Total time : 0.014 s Time for energy+gradient : 101.842 s Time for complete geometry iter : 114.566 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.379857 2.544197 0.000041 C 11.047856 6.106652 0.000018 C 8.693376 9.120503 -0.000012 C 5.560070 11.276846 -0.000067 C 1.906464 12.408257 -0.000072 C -1.897441 12.407864 -0.000056 C -5.549983 11.273152 -0.000022 C -8.679934 9.112066 0.000011 C -11.030457 6.095099 0.000032 C -12.361607 2.532375 0.000052 C -12.365796 -2.537241 0.000044 C -11.038917 -6.124379 0.000047 C -8.717977 -9.137034 0.000013 C -5.569997 -11.307697 -0.000011 C -1.928260 -12.403441 -0.000033 C 1.897134 -12.374618 -0.000030 C 5.531288 -11.249168 -0.000012 C 8.694411 -9.098690 -0.000017 C 11.044018 -6.108206 0.000023 C 12.381716 -2.525407 0.000038 C 12.060027 3.768115 0.000036 C 12.575042 -1.275229 0.000041 C 11.614641 -4.955283 0.000028 C 9.574526 -8.189941 -0.000004 C 6.662213 -10.635973 -0.000017 C 3.136214 -12.119901 -0.000023 C -0.647125 -12.520221 -0.000034 C -4.402235 -11.794022 -0.000026 C -7.740647 -9.973520 0.000009 C -10.373785 -7.200351 0.000025 C -12.043736 -3.782643 0.000048 C -12.558446 1.261094 0.000047 C -11.591905 4.961474 0.000049 C -9.569322 8.182679 0.000010 C -6.658446 10.663516 -0.000008 C -3.157988 12.151294 -0.000051 C 0.647693 12.534002 -0.000073 C 4.375818 11.779132 -0.000061 C 7.728673 9.938900 -0.000051 C 10.363084 7.195623 0.000011 C 9.583993 8.192319 -0.000008 C 11.609166 4.972918 0.000033 C 12.576289 1.272877 0.000040 C 12.057249 -3.770189 0.000039 C 10.368576 -7.177835 -0.000000 C 7.708908 -9.925620 -0.000010 C 4.365015 -11.739165 -0.000022 C 0.617860 -12.510379 -0.000023 C -3.170581 -12.165187 -0.000025 C -6.699108 -10.691266 -0.000016 C -9.588489 -8.219227 0.000035 C -11.604159 -4.968839 0.000042 C -12.558683 -1.287023 0.000042 C -12.041497 3.756164 0.000044 C -10.347030 7.184933 0.000029 C -7.716666 9.932111 -0.000010 C -4.366296 11.776817 -0.000024 C -0.638700 12.533745 -0.000066 C 3.167196 12.152663 -0.000076 C 6.669415 10.668764 -0.000050 C -12.623388 -0.002241 0.000047 C 12.640808 0.009486 0.000038 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.394539 4.807835 0.000077 1 C 6.0000 0 12.011 20.877422 11.539900 0.000034 2 C 6.0000 0 12.011 16.428100 17.235253 -0.000022 3 C 6.0000 0 12.011 10.507011 21.310150 -0.000127 4 C 6.0000 0 12.011 3.602695 23.448207 -0.000137 5 C 6.0000 0 12.011 -3.585643 23.447464 -0.000107 6 C 6.0000 0 12.011 -10.487948 21.303170 -0.000042 7 C 6.0000 0 12.011 -16.402698 17.219310 0.000021 8 C 6.0000 0 12.011 -20.844542 11.518067 0.000060 9 C 6.0000 0 12.011 -23.360052 4.785496 0.000099 10 C 6.0000 0 12.011 -23.367968 -4.794691 0.000084 11 C 6.0000 0 12.011 -20.860530 -11.573399 0.000088 12 C 6.0000 0 12.011 -16.474588 -17.266492 0.000025 13 C 6.0000 0 12.011 -10.525770 -21.368451 -0.000021 14 C 6.0000 0 12.011 -3.643884 -23.439107 -0.000063 15 C 6.0000 0 12.011 3.585064 -23.384640 -0.000057 16 C 6.0000 0 12.011 10.452620 -21.257847 -0.000022 17 C 6.0000 0 12.011 16.430055 -17.194033 -0.000033 18 C 6.0000 0 12.011 20.870170 -11.542837 0.000043 19 C 6.0000 0 12.011 23.398053 -4.772327 0.000072 20 C 6.0000 0 12.011 22.790148 7.120705 0.000069 21 C 6.0000 0 12.011 23.763385 -2.409834 0.000077 22 C 6.0000 0 12.011 21.948491 -9.364128 0.000053 23 C 6.0000 0 12.011 18.093232 -15.476745 -0.000007 24 C 6.0000 0 12.011 12.589757 -20.099076 -0.000031 25 C 6.0000 0 12.011 5.926586 -22.903293 -0.000043 26 C 6.0000 0 12.011 -1.222889 -23.659789 -0.000064 27 C 6.0000 0 12.011 -8.319019 -22.287472 -0.000048 28 C 6.0000 0 12.011 -14.627702 -18.847222 0.000017 29 C 6.0000 0 12.011 -19.603613 -13.606691 0.000046 30 C 6.0000 0 12.011 -22.759362 -7.148160 0.000091 31 C 6.0000 0 12.011 -23.732024 2.383123 0.000088 32 C 6.0000 0 12.011 -21.905526 9.375827 0.000093 33 C 6.0000 0 12.011 -18.083398 15.463023 0.000019 34 C 6.0000 0 12.011 -12.582639 20.151124 -0.000015 35 C 6.0000 0 12.011 -5.967733 22.962617 -0.000097 36 C 6.0000 0 12.011 1.223962 23.685830 -0.000138 37 C 6.0000 0 12.011 8.269098 22.259334 -0.000116 38 C 6.0000 0 12.011 14.605076 18.781798 -0.000096 39 C 6.0000 0 12.011 19.583391 13.597758 0.000020 40 C 6.0000 0 12.011 18.111123 15.481240 -0.000016 41 C 6.0000 0 12.011 21.938144 9.397453 0.000062 42 C 6.0000 0 12.011 23.765743 2.405389 0.000076 43 C 6.0000 0 12.011 22.784899 -7.124624 0.000074 44 C 6.0000 0 12.011 19.593770 -13.564142 -0.000001 45 C 6.0000 0 12.011 14.567726 -18.756703 -0.000020 46 C 6.0000 0 12.011 8.248683 -22.183808 -0.000041 47 C 6.0000 0 12.011 1.167586 -23.641191 -0.000044 48 C 6.0000 0 12.011 -5.991530 -22.988872 -0.000048 49 C 6.0000 0 12.011 -12.659479 -20.203564 -0.000031 50 C 6.0000 0 12.011 -18.119619 -15.532088 0.000066 51 C 6.0000 0 12.011 -21.928683 -9.389745 0.000080 52 C 6.0000 0 12.011 -23.732471 -2.432121 0.000080 53 C 6.0000 0 12.011 -22.755131 7.098120 0.000083 54 C 6.0000 0 12.011 -19.553052 13.577556 0.000054 55 C 6.0000 0 12.011 -14.582385 18.768969 -0.000019 56 C 6.0000 0 12.011 -8.251103 22.254959 -0.000046 57 C 6.0000 0 12.011 -1.206968 23.685346 -0.000125 58 C 6.0000 0 12.011 5.985133 22.965206 -0.000143 59 C 6.0000 0 12.011 12.603367 20.161042 -0.000094 60 C 6.0000 0 12.011 -23.854747 -0.004235 0.000088 61 C 6.0000 0 12.011 23.887665 0.017926 0.000072 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.803329533552 0.00000000 0.00000000 C 2 1 0 3.824509306146 162.50309407 0.00000000 C 3 2 1 3.803605750859 162.53342947 0.00000000 C 4 3 2 3.824778673873 162.67039417 0.00000000 C 5 4 3 3.803904735650 162.78791621 0.00000000 C 6 5 4 3.824739913822 162.74781011 0.00000000 C 7 6 5 3.803535541117 162.63482830 0.00000000 C 8 7 6 3.824533158754 162.54547551 0.00000000 C 9 8 7 3.803282475471 162.56514532 0.00000000 C 10 9 8 5.069618403978 159.56000080 0.00000000 C 11 10 9 3.824678234109 159.65326952 0.00000000 C 12 11 10 3.803006223326 162.68884386 0.00000000 C 13 12 11 3.823813807377 162.19842986 0.00000000 C 14 13 12 3.803012499181 162.15786926 0.00000000 C 15 14 13 3.825503032949 162.82255165 0.00000000 C 16 15 14 3.804433592300 163.22462196 0.00000000 C 17 16 15 3.824904869527 162.99688556 0.00000000 C 18 17 16 3.803110873481 162.36672139 0.00000000 C 19 18 17 3.824380583002 162.31742589 0.00000000 C 1 2 3 1.265016491023 5.85590873 180.00105826 C 20 19 18 1.265037005186 168.31652779 0.00000000 C 19 18 17 1.286406723784 168.17592802 0.00000000 C 18 17 16 1.265080940715 168.29313663 0.00000000 C 17 16 15 1.286467479704 168.74020549 0.00000000 C 16 15 14 1.264990241262 168.81522370 0.00000000 C 15 14 13 1.286446925519 168.46256198 0.00000000 C 14 13 12 1.264982457416 168.02184482 0.00000000 C 13 12 11 1.286422701924 168.17040347 0.00000000 C 12 11 10 1.264957012380 168.57633363 0.00000000 C 11 10 9 1.286370496744 165.45363822 0.00000000 C 10 9 8 1.286429623606 168.31415598 0.00000000 C 9 8 7 1.265041310540 168.42555917 0.00000000 C 8 7 6 1.286379694171 168.36342462 0.00000000 C 7 6 5 1.265047768319 168.44801755 0.00000000 C 6 5 4 1.286393602161 168.50118242 0.00000000 C 5 4 3 1.265036359896 168.49847627 0.00000000 C 4 3 2 1.286369072318 168.44788765 0.00000000 C 3 2 1 1.265078940831 168.30695621 0.00000000 C 2 1 21 1.286378696531 168.33807889 180.00156607 C 40 2 21 1.265063585942 174.14886964 0.00000000 C 2 1 21 1.265078094423 5.83917030 0.00000000 C 1 2 3 1.286405452421 168.28261231 0.00000000 C 23 19 24 1.265049478922 174.14715443 0.00000000 C 19 18 17 1.265040277165 5.88521511 180.00222963 C 25 17 26 1.264979598769 174.30359496 0.00000000 C 17 16 15 1.265025936040 5.58211763 180.00089716 C 27 15 28 1.265023135304 174.34591397 0.00000000 C 15 14 13 1.264960755190 5.88929634 179.99952055 C 29 13 30 1.264895730025 174.01166338 0.00000000 C 13 12 11 1.264975186438 5.87453973 179.99713238 C 31 11 32 1.265024761067 174.16546881 0.00000000 C 11 10 9 1.265010347631 8.81791344 180.00230239 C 10 9 8 1.264961720373 5.82870351 180.00085352 C 34 8 35 1.265039882989 174.19498922 0.00000000 C 8 7 6 1.265052428867 5.78496186 180.00477953 C 36 6 37 1.265005601217 174.28556996 0.00000000 C 6 5 4 1.265019793867 5.70501042 180.00107976 C 38 4 39 1.265027205194 174.19037906 0.00000000 C 4 3 2 1.265072417065 5.80663356 180.00152603 C 32 10 54 1.265003378226 174.14122562 0.00000000 C 43 1 21 1.265037709670 174.14005397 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.187251215468 0.00000000 0.00000000 C 2 1 0 7.227275185248 162.50309407 0.00000000 C 3 2 1 7.187773190531 162.53342947 0.00000000 C 4 3 2 7.227784216482 162.67039417 0.00000000 C 5 4 3 7.188338189904 162.78791621 0.00000000 C 6 5 4 7.227710970601 162.74781011 0.00000000 C 7 6 5 7.187640513346 162.63482830 0.00000000 C 8 7 6 7.227320260146 162.54547551 0.00000000 C 9 8 7 7.187162288582 162.56514532 0.00000000 C 10 9 8 9.580190387005 159.56000080 0.00000000 C 11 10 9 7.227594412836 159.65326952 0.00000000 C 12 11 10 7.186640247684 162.68884386 0.00000000 C 13 12 11 7.225960883049 162.19842986 0.00000000 C 14 13 12 7.186652107331 162.15786926 0.00000000 C 15 14 13 7.229153056759 162.82255165 0.00000000 C 16 15 14 7.189337584138 163.22462196 0.00000000 C 17 16 15 7.228022691707 162.99688556 0.00000000 C 18 17 16 7.186838007817 162.36672139 0.00000000 C 19 18 17 7.227031933760 162.31742589 0.00000000 C 1 2 3 2.390534722927 5.85590873 180.00105826 C 20 19 18 2.390573489078 168.31652779 0.00000000 C 19 18 17 2.430956404787 168.17592802 0.00000000 C 18 17 16 2.390656515195 168.29313663 0.00000000 C 17 16 15 2.431071216836 168.74020549 0.00000000 C 16 15 14 2.390485118069 168.81522370 0.00000000 C 15 14 13 2.431032375055 168.46256198 0.00000000 C 14 13 12 2.390470408732 168.02184482 0.00000000 C 13 12 11 2.430986599095 168.17040347 0.00000000 C 12 11 10 2.390422324582 168.57633363 0.00000000 C 11 10 9 2.430887945603 165.45363822 0.00000000 C 10 9 8 2.430999679179 168.31415598 0.00000000 C 9 8 7 2.390581625018 168.42555917 0.00000000 C 8 7 6 2.430905326221 168.36342462 0.00000000 C 7 6 5 2.390593828451 168.44801755 0.00000000 C 6 5 4 2.430931608513 168.50118242 0.00000000 C 5 4 3 2.390572269657 168.49847627 0.00000000 C 4 3 2 2.430885253827 168.44788765 0.00000000 C 3 2 1 2.390652735961 168.30695621 0.00000000 C 2 1 21 2.430903440954 168.33807889 180.00156607 C 40 2 21 2.390623719428 174.14886964 0.00000000 C 2 1 21 2.390651136483 5.83917030 0.00000000 C 1 2 3 2.430954002258 168.28261231 0.00000000 C 23 19 24 2.390597061023 174.14715443 0.00000000 C 19 18 17 2.390579672222 5.88521511 180.00222963 C 25 17 26 2.390465006672 174.30359496 0.00000000 C 17 16 15 2.390552571424 5.58211763 180.00089716 C 27 15 28 2.390547278798 174.34591397 0.00000000 C 15 14 13 2.390429397467 5.88929634 179.99952055 C 29 13 30 2.390306517713 174.01166338 0.00000000 C 13 12 11 2.390456668575 5.87453973 179.99713238 C 31 11 32 2.390550351046 174.16546881 0.00000000 C 11 10 9 2.390523113600 8.81791344 180.00230239 C 10 9 8 2.390431221400 5.82870351 180.00085352 C 34 8 35 2.390578927337 174.19498922 0.00000000 C 8 7 6 2.390602635610 5.78496186 180.00477953 C 36 6 37 2.390514144176 174.28556996 0.00000000 C 6 5 4 2.390540964398 5.70501042 180.00107976 C 38 4 39 2.390554969777 174.19037906 0.00000000 C 4 3 2 2.390640407831 5.80663356 180.00152603 C 32 10 54 2.390509943332 174.14122562 0.00000000 C 43 1 21 2.390574820360 174.14005397 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 ... 69570 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 = 47.90 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= 3935.817592120080 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.133e-10 Time for diagonalization ... 0.179 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.032e-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 ... 0.255 sec Total time needed ... 0.455 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 (C62a.en.tmp) **** Finished Guess after 11.8 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 -2360.3997400520092924 0.00e+00 3.02e-04 6.29e-04 5.55e-03 0.700 1.8 Warning: op=0 Small HOMO/LUMO gap ( 0.027) - skipping pre-diagonalization Will do a full diagonalization 2 -2360.3998785411922654 -1.38e-04 2.62e-04 5.35e-04 3.92e-03 0.700 4.2 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -2360.3999819339042006 -1.03e-04 7.41e-04 1.46e-03 2.74e-03 2.5 *** Restarting incremental Fock matrix formation *** 4 -2360.4002226725724540 -2.41e-04 9.41e-05 1.63e-04 1.85e-04 1.5 5 -2360.4002273382702697 -4.67e-06 3.44e-04 5.57e-04 1.29e-04 1.4 6 -2360.4002265952476591 7.43e-07 1.61e-04 3.80e-04 1.96e-04 1.8 7 -2360.4002325247402041 -5.93e-06 3.03e-05 1.32e-04 3.06e-05 1.6 8 -2360.4002322885962712 2.36e-07 1.61e-05 5.72e-05 4.22e-05 1.7 9 -2360.4002326306926989 -3.42e-07 1.18e-05 5.67e-05 9.66e-06 1.8 10 -2360.4002326379932128 -7.30e-09 6.05e-06 2.94e-05 9.84e-06 1.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62a.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40023265597029 Eh -64229.75571 eV Components: Nuclear Repulsion : 3935.81759212008001 Eh 107099.04149 eV Electronic Energy : -6296.21782477605029 Eh -171328.79720 eV One Electron Energy: -10992.60776732167142 Eh -299124.06452 eV Two Electron Energy: 4696.38994254562112 Eh 127795.26732 eV Virial components: Potential Energy : -4711.04124376736763 Eh -128193.94950 eV Kinetic Energy : 2350.64101111139735 Eh 63964.19379 eV Virial Ratio : 2.00415172776210 DFT components: N(Alpha) : 186.000001108507 electrons N(Beta) : 186.000001108507 electrons N(Total) : 372.000002217014 electrons E(X) : -321.815692210704 Eh E(C) : -12.135396210757 Eh E(XC) : -333.951088421461 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.3005e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9396e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.0467e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7423e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.8406e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.5045e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 32 sec Finished LeanSCF after 32.6 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 ... C62a.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, -0.0001, -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: 68.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023685986 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225317 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420693325344 ------------------------- -------------------- ************************************************************ * 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 : 0.000019238 0.000003976 0.000000000 2 C : 0.000017065 0.000009573 0.000000000 3 C : 0.000013396 0.000014210 0.000000001 4 C : 0.000008437 0.000017440 -0.000000001 5 C : 0.000002888 0.000019029 -0.000000000 6 C : -0.000002902 0.000019073 -0.000000000 7 C : -0.000008478 0.000017467 0.000000000 8 C : -0.000013404 0.000014175 0.000000000 9 C : -0.000017007 0.000009524 0.000000000 10 C : -0.000019193 0.000003972 0.000000001 11 C : -0.000019021 -0.000003938 -0.000000000 12 C : -0.000016945 -0.000009343 0.000000001 13 C : -0.000013704 -0.000014425 -0.000000000 14 C : -0.000008636 -0.000017980 0.000000000 15 C : -0.000002673 -0.000019014 -0.000000000 16 C : 0.000002865 -0.000018520 -0.000000000 17 C : 0.000008234 -0.000017140 0.000000000 18 C : 0.000013424 -0.000014430 -0.000000001 19 C : 0.000017264 -0.000009659 0.000000000 20 C : 0.000019209 -0.000003989 0.000000000 21 C : 0.000018710 0.000005936 0.000000000 22 C : 0.000019526 -0.000001990 0.000000000 23 C : 0.000018080 -0.000007835 0.000000000 24 C : 0.000014939 -0.000013022 -0.000000000 25 C : 0.000009983 -0.000016436 -0.000000000 26 C : 0.000004681 -0.000018162 0.000000000 27 C : -0.000000795 -0.000018973 -0.000000000 28 C : -0.000006630 -0.000018586 -0.000000000 29 C : -0.000012207 -0.000015834 0.000000000 30 C : -0.000016081 -0.000011146 -0.000000000 31 C : -0.000018500 -0.000005791 0.000000000 32 C : -0.000019502 0.000002018 0.000000000 33 C : -0.000017959 0.000007754 0.000000001 34 C : -0.000014746 0.000012762 -0.000000000 35 C : -0.000010250 0.000016551 0.000000000 36 C : -0.000004777 0.000018716 -0.000000000 37 C : 0.000000943 0.000019194 -0.000000001 38 C : 0.000006658 0.000018169 -0.000000000 39 C : 0.000011817 0.000015447 -0.000000001 40 C : 0.000016017 0.000011235 0.000000001 41 C : 0.000014753 0.000012802 -0.000000000 42 C : 0.000017981 0.000007771 0.000000001 43 C : 0.000019542 0.000002016 0.000000000 44 C : 0.000018754 -0.000005914 0.000000001 45 C : 0.000016164 -0.000011410 -0.000000001 46 C : 0.000011780 -0.000015546 0.000000000 47 C : 0.000006422 -0.000017698 -0.000000000 48 C : 0.000001089 -0.000018796 0.000000000 49 C : -0.000004679 -0.000018968 -0.000000000 50 C : -0.000010465 -0.000017030 -0.000000001 51 C : -0.000015004 -0.000012805 0.000000001 52 C : -0.000017760 -0.000007612 0.000000000 53 C : -0.000019445 -0.000001973 -0.000000000 54 C : -0.000018644 0.000005918 0.000000000 55 C : -0.000015988 0.000011190 0.000000000 56 C : -0.000011848 0.000015439 -0.000000000 57 C : -0.000006694 0.000018210 0.000000001 58 C : -0.000000948 0.000019201 -0.000000000 59 C : 0.000004754 0.000018677 -0.000000001 60 C : 0.000010213 0.000016544 -0.000000000 61 C : -0.000019577 -0.000000008 0.000000000 62 C : 0.000019635 -0.000000017 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 ... 0.0001533558 RMS gradient ... 0.0000112446 MAX gradient ... 0.0000196347 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000014787 -0.000084941 0.000000137 2 C : -0.000040822 0.000085442 -0.000000521 3 C : 0.000110929 -0.000006134 0.000001936 4 C : -0.000089058 0.000009036 -0.000001045 5 C : 0.000070450 0.000007958 0.000000359 6 C : -0.000051356 0.000039614 0.000000411 7 C : 0.000064123 0.000000703 -0.000000753 8 C : -0.000074873 -0.000005251 0.000001256 9 C : 0.000085712 0.000013798 -0.000000815 10 C : -0.000013792 -0.000042744 0.000000631 11 C : 0.000087489 -0.000026340 -0.000000078 12 C : 0.000141474 0.000063670 0.000001334 13 C : 0.000004892 -0.000028136 -0.000000945 14 C : -0.000066939 -0.000059418 0.000001175 15 C : -0.000060651 0.000103638 -0.000000273 16 C : -0.000009391 0.000041871 -0.000000771 17 C : 0.000022906 -0.000009525 0.000000698 18 C : 0.000015662 -0.000068706 -0.000000916 19 C : 0.000081569 0.000046944 0.000000881 20 C : -0.000033830 -0.000041456 -0.000000325 21 C : 0.000022103 0.000109579 -0.000000214 22 C : 0.000021897 0.000050733 0.000000242 23 C : -0.000036696 -0.000047527 -0.000000461 24 C : 0.000120623 0.000011588 0.000000764 25 C : -0.000045895 0.000003651 -0.000000624 26 C : 0.000009428 -0.000016905 0.000000326 27 C : -0.000014278 0.000003910 -0.000000532 28 C : 0.000063070 0.000040243 -0.000000686 29 C : -0.000044311 -0.000017312 0.000001098 30 C : -0.000051458 -0.000069753 -0.000001873 31 C : -0.000097213 0.000017669 0.000000414 32 C : -0.000025908 0.000034669 -0.000000330 33 C : -0.000092991 -0.000016812 0.000001063 34 C : 0.000057615 0.000043232 -0.000000999 35 C : -0.000078005 0.000015008 0.000000839 36 C : 0.000066458 -0.000021054 -0.000001149 37 C : -0.000067010 0.000005135 -0.000000207 38 C : 0.000088549 -0.000001260 0.000001170 39 C : -0.000109297 -0.000002385 -0.000002020 40 C : 0.000071896 -0.000068632 0.000000485 41 C : -0.000087472 0.000046592 -0.000000957 42 C : 0.000013398 -0.000093728 0.000000462 43 C : 0.000009389 0.000053695 0.000000023 44 C : 0.000036780 0.000047050 0.000000435 45 C : -0.000104936 -0.000015973 -0.000000981 46 C : 0.000042090 -0.000005269 0.000000780 47 C : -0.000025427 0.000026729 -0.000000431 48 C : 0.000009602 -0.000026189 0.000001056 49 C : -0.000064023 -0.000094587 0.000000556 50 C : 0.000032262 0.000007113 -0.000001516 51 C : -0.000013011 0.000040602 0.000001592 52 C : 0.000043244 -0.000045230 -0.000000667 53 C : -0.000077432 0.000034543 -0.000000306 54 C : 0.000031165 0.000036813 -0.000000917 55 C : -0.000064775 -0.000044515 0.000000718 56 C : 0.000078720 -0.000004644 -0.000001256 57 C : -0.000064596 0.000012954 0.000001279 58 C : 0.000047793 -0.000018827 0.000000030 59 C : -0.000085547 0.000000415 -0.000000795 60 C : 0.000104645 0.000008698 0.000001212 61 C : 0.000034346 -0.000032947 0.000000266 62 C : -0.000014073 -0.000047096 -0.000000265 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000270 0.0000000133 -0.0000430442 Norm of the Cartesian gradient ... 0.0006127814 RMS gradient ... 0.0000449313 MAX gradient ... 0.0001414739 ------- TIMINGS ------- Total SCF gradient time .... 1.316 sec Densities .... 0.042 sec ( 3.2%) One electron gradient .... 0.086 sec ( 6.6%) RI-J Coulomb gradient .... 0.400 sec ( 30.4%) XC gradient .... 0.672 sec ( 51.0%) 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 .... 201 Current Energy .... -2360.420693325 Eh Current gradient norm .... 0.000612781 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 .... 0.999756357 Lowest eigenvalues of augmented Hessian: -0.000004474 0.007099813 0.010235929 0.010302810 0.011130380 Length of the computed step .... 0.022078606 The final length of the internal step .... 0.022078606 Converting the step to Cartesian space: Initial RMS(Int)= 0.0015573048 Transforming coordinates: Iter 0: RMS(Cart)= 0.0052947251 RMS(Int)= 0.0015572715 done Storing new coordinates .... done The predicted energy change is .... -0.000002238 Previously predicted energy change .... -0.000006892 Actually observed energy change .... -0.000009027 Ratio of predicted to observed change .... 1.309719294 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000090266 0.0000050000 NO RMS gradient 0.0000462720 0.0001000000 YES MAX gradient 0.0001661759 0.0003000000 YES RMS step 0.0015573048 0.0020000000 YES MAX step 0.0139732584 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0074 Max(Angles) 0.09 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 8,C 0) 23.6781 0.000010 -0.0003 23.6778 2. B(C 11,C 0) 24.9716 -0.000021 0.0015 24.9732 3. B(C 11,C 8) 12.2195 0.000016 -0.0006 12.2189 4. B(C 14,C 8) 20.6166 -0.000049 0.0039 20.6205 5. B(C 14,C 0) 20.6919 0.000056 -0.0026 20.6893 6. B(C 14,C 11) 11.0648 -0.000117 0.0074 11.0722 7. B(C 17,C 11) 19.9562 0.000000 0.0004 19.9566 8. B(C 17,C 8) 24.8982 0.000039 -0.0014 24.8968 9. B(C 17,C 14) 11.1249 0.000110 -0.0063 11.1186 10. B(C 17,C 0) 12.2123 0.000004 0.0006 12.2128 11. B(C 20,C 0) 1.2650 0.000088 0.0003 1.2653 12. B(C 21,C 19) 1.2650 0.000029 0.0003 1.2653 13. B(C 22,C 18) 1.2864 -0.000022 -0.0003 1.2861 14. B(C 23,C 17) 1.2651 0.000073 0.0003 1.2653 15. B(C 24,C 16) 1.2865 -0.000062 -0.0003 1.2861 16. B(C 25,C 15) 1.2650 -0.000053 0.0003 1.2653 17. B(C 26,C 14) 1.2864 -0.000062 -0.0003 1.2861 18. B(C 27,C 13) 1.2650 0.000128 0.0003 1.2653 19. B(C 28,C 12) 1.2864 0.000093 -0.0003 1.2861 20. B(C 29,C 11) 1.2650 0.000112 0.0003 1.2653 21. B(C 30,C 10) 1.2864 0.000012 -0.0003 1.2861 22. B(C 31,C 9) 1.2864 0.000012 -0.0003 1.2861 23. B(C 32,C 8) 1.2650 0.000068 0.0003 1.2653 24. B(C 33,C 7) 1.2864 -0.000006 -0.0003 1.2861 25. B(C 34,C 6) 1.2650 0.000050 0.0003 1.2653 26. B(C 35,C 5) 1.2864 -0.000009 -0.0003 1.2861 27. B(C 36,C 4) 1.2650 0.000062 0.0003 1.2653 28. B(C 37,C 3) 1.2864 -0.000008 -0.0003 1.2861 29. B(C 38,C 2) 1.2651 0.000076 0.0003 1.2654 30. B(C 39,C 1) 1.2864 -0.000013 -0.0003 1.2861 31. B(C 40,C 39) 1.2651 0.000084 0.0003 1.2653 32. B(C 40,C 2) 1.2864 -0.000009 -0.0003 1.2861 33. B(C 41,C 20) 1.2864 -0.000010 -0.0003 1.2861 34. B(C 41,C 1) 1.2651 0.000082 0.0003 1.2653 35. B(C 42,C 0) 1.2864 -0.000028 -0.0003 1.2861 36. B(C 43,C 22) 1.2650 0.000037 0.0003 1.2653 37. B(C 43,C 19) 1.2864 -0.000019 -0.0003 1.2861 38. B(C 44,C 23) 1.2864 -0.000015 -0.0003 1.2861 39. B(C 44,C 18) 1.2650 0.000060 0.0003 1.2653 40. B(C 45,C 24) 1.2650 -0.000026 0.0003 1.2653 41. B(C 45,C 17) 1.2865 -0.000057 -0.0003 1.2861 42. B(C 46,C 25) 1.2864 -0.000059 -0.0003 1.2861 43. B(C 46,C 16) 1.2650 -0.000045 0.0003 1.2653 44. B(C 47,C 26) 1.2650 -0.000049 0.0003 1.2653 45. B(C 47,C 15) 1.2865 -0.000056 -0.0003 1.2861 46. B(C 48,C 27) 1.2864 0.000084 -0.0003 1.2861 47. B(C 48,C 14) 1.2650 0.000126 0.0003 1.2653 48. B(C 49,C 28) 1.2649 0.000117 0.0003 1.2652 49. B(C 49,C 13) 1.2864 0.000092 -0.0003 1.2861 50. B(C 50,C 29) 1.2864 0.000080 -0.0003 1.2861 51. B(C 50,C 12) 1.2650 0.000118 0.0003 1.2653 52. B(C 51,C 30) 1.2650 0.000059 0.0003 1.2653 53. B(C 51,C 11) 1.2864 0.000004 -0.0003 1.2861 54. B(C 52,C 10) 1.2650 0.000055 0.0003 1.2653 55. B(C 53,C 32) 1.2864 0.000013 -0.0003 1.2861 56. B(C 53,C 9) 1.2650 0.000057 0.0003 1.2653 57. B(C 54,C 33) 1.2650 0.000066 0.0003 1.2653 58. B(C 54,C 8) 1.2864 -0.000006 -0.0003 1.2861 59. B(C 55,C 34) 1.2864 -0.000008 -0.0003 1.2861 60. B(C 55,C 7) 1.2651 0.000052 0.0003 1.2653 61. B(C 56,C 35) 1.2650 0.000050 0.0003 1.2653 62. B(C 56,C 6) 1.2864 -0.000007 -0.0003 1.2861 63. B(C 57,C 0) 16.4096 -0.000004 -0.0006 16.4090 64. B(C 57,C 36) 1.2864 -0.000004 -0.0003 1.2861 65. B(C 57,C 5) 1.2650 0.000036 0.0003 1.2653 66. B(C 57,C 17) 23.5599 0.000021 -0.0008 23.5591 67. B(C 57,C 14) 24.9705 -0.000009 0.0015 24.9720 68. B(C 57,C 11) 21.3609 0.000001 0.0007 21.3617 69. B(C 57,C 8) 12.2248 0.000011 0.0003 12.2251 70. B(C 58,C 37) 1.2650 0.000076 0.0003 1.2653 71. B(C 58,C 4) 1.2864 -0.000007 -0.0003 1.2861 72. B(C 59,C 38) 1.2864 -0.000009 -0.0003 1.2861 73. B(C 59,C 3) 1.2651 0.000075 0.0003 1.2653 74. B(C 60,C 52) 1.2864 0.000011 -0.0003 1.2861 75. B(C 60,C 31) 1.2650 0.000044 0.0003 1.2653 76. B(C 61,C 42) 1.2650 0.000024 0.0003 1.2653 77. B(C 61,C 21) 1.2864 -0.000023 -0.0003 1.2861 78. A(C 20,C 0,C 42) 174.14 0.000042 -0.01 174.13 79. A(C 39,C 1,C 41) 174.18 -0.000003 -0.00 174.18 80. A(C 38,C 2,C 40) 174.13 -0.000066 0.02 174.14 81. A(C 37,C 3,C 59) 174.25 0.000006 -0.01 174.25 82. A(C 36,C 4,C 58) 174.24 0.000010 -0.00 174.24 83. A(C 35,C 5,C 57) 174.21 -0.000020 0.01 174.22 84. A(C 34,C 6,C 56) 174.24 -0.000010 -0.00 174.24 85. A(C 33,C 7,C 55) 174.15 -0.000032 0.01 174.16 86. A(C 32,C 8,C 54) 174.26 0.000107 -0.02 174.24 87. A(C 31,C 9,C 53) 174.14 -0.000035 0.01 174.15 88. A(C 30,C 10,C 52) 174.27 0.000061 -0.04 174.24 89. A(C 29,C 11,C 51) 174.34 0.000166 -0.09 174.26 90. A(C 28,C 12,C 50) 174.04 -0.000061 0.05 174.09 91. A(C 27,C 13,C 49) 173.98 -0.000139 0.08 174.06 92. A(C 26,C 14,C 48) 174.35 0.000098 -0.03 174.33 93. A(C 25,C 15,C 47) 174.44 0.000086 -0.07 174.37 94. A(C 24,C 16,C 46) 174.32 0.000010 -0.03 174.29 95. A(C 23,C 17,C 45) 174.08 -0.000003 0.05 174.13 96. A(C 22,C 18,C 44) 174.06 -0.000049 0.02 174.09 97. A(C 21,C 19,C 43) 174.18 0.000024 -0.02 174.16 98. A(C 0,C 20,C 41) 174.13 -0.000030 0.02 174.15 99. A(C 19,C 21,C 61) 174.14 0.000007 -0.01 174.13 100. A(C 18,C 22,C 43) 174.15 -0.000016 0.01 174.15 101. A(C 17,C 23,C 44) 174.03 -0.000084 0.07 174.10 102. A(C 16,C 24,C 45) 174.30 0.000015 -0.01 174.29 103. A(C 15,C 25,C 46) 174.40 0.000045 -0.06 174.34 104. A(C 14,C 26,C 47) 174.35 0.000065 -0.05 174.30 105. A(C 13,C 27,C 48) 174.16 -0.000025 0.04 174.21 106. A(C 12,C 28,C 49) 174.01 -0.000108 0.08 174.09 107. A(C 11,C 29,C 50) 174.10 -0.000004 -0.02 174.08 108. A(C 10,C 30,C 51) 174.17 -0.000019 -0.02 174.14 109. A(C 9,C 31,C 60) 174.14 -0.000056 0.02 174.16 110. A(C 8,C 32,C 53) 174.11 -0.000042 0.02 174.13 111. A(C 7,C 33,C 54) 174.19 0.000025 -0.01 174.19 112. A(C 6,C 34,C 55) 174.16 -0.000057 0.02 174.18 113. A(C 5,C 35,C 56) 174.29 0.000020 -0.00 174.28 114. A(C 4,C 36,C 57) 174.28 0.000031 -0.01 174.28 115. A(C 3,C 37,C 58) 174.19 -0.000014 -0.00 174.19 116. A(C 2,C 38,C 59) 174.26 0.000026 -0.01 174.24 117. A(C 1,C 39,C 40) 174.15 -0.000017 0.00 174.15 118. A(C 2,C 40,C 39) 174.20 0.000006 -0.01 174.19 119. A(C 1,C 41,C 20) 174.18 0.000018 -0.00 174.18 120. A(C 0,C 42,C 61) 174.14 0.000017 -0.01 174.13 121. A(C 19,C 43,C 22) 174.13 -0.000020 0.00 174.13 122. A(C 18,C 44,C 23) 174.16 0.000029 0.01 174.17 123. A(C 17,C 45,C 24) 174.16 -0.000035 0.03 174.19 124. A(C 16,C 46,C 25) 174.43 0.000062 -0.06 174.37 125. A(C 15,C 47,C 26) 174.39 0.000037 -0.05 174.34 126. A(C 14,C 48,C 27) 174.09 -0.000079 0.04 174.13 127. A(C 13,C 49,C 28) 174.06 -0.000083 0.07 174.13 128. A(C 12,C 50,C 29) 174.14 -0.000000 0.02 174.15 129. A(C 11,C 51,C 30) 174.27 0.000103 -0.06 174.20 130. A(C 10,C 52,C 60) 174.11 -0.000061 0.01 174.12 131. A(C 9,C 53,C 32) 174.20 -0.000012 0.01 174.22 132. A(C 8,C 54,C 33) 174.16 0.000036 -0.01 174.15 133. A(C 7,C 55,C 34) 174.24 0.000021 -0.01 174.23 134. A(C 6,C 56,C 35) 174.17 -0.000033 0.01 174.18 135. A(C 5,C 57,C 36) 174.30 0.000050 -0.01 174.29 136. A(C 4,C 58,C 37) 174.29 0.000027 -0.01 174.28 137. A(C 3,C 59,C 38) 174.16 -0.000055 0.01 174.17 138. A(C 31,C 60,C 52) 174.17 -0.000014 0.00 174.18 139. A(C 21,C 61,C 42) 174.15 0.000029 -0.01 174.13 140. D(C 41,C 20,C 0,C 42) 0.00 0.000000 0.00 0.00 141. D(C 61,C 21,C 19,C 43) -0.00 -0.000000 0.00 -0.00 142. D(C 43,C 22,C 18,C 44) 0.01 -0.000000 0.00 0.01 143. D(C 44,C 23,C 17,C 45) -0.01 -0.000000 0.00 -0.01 144. D(C 45,C 24,C 16,C 46) 0.01 0.000000 -0.00 0.01 145. D(C 46,C 25,C 15,C 47) -0.01 -0.000000 0.00 -0.01 146. D(C 47,C 26,C 14,C 48) 0.00 -0.000000 0.00 0.00 147. D(C 48,C 27,C 13,C 49) 0.01 0.000000 -0.00 0.01 148. D(C 49,C 28,C 12,C 50) -0.02 0.000000 -0.00 -0.02 149. D(C 50,C 29,C 11,C 51) 0.03 0.000000 -0.00 0.03 150. D(C 51,C 30,C 10,C 52) -0.01 -0.000000 0.00 -0.00 151. D(C 60,C 31,C 9,C 53) 0.01 0.000000 -0.00 0.01 152. D(C 53,C 32,C 8,C 54) -0.02 -0.000000 0.00 -0.02 153. D(C 54,C 33,C 7,C 55) 0.02 -0.000000 -0.00 0.02 154. D(C 55,C 34,C 6,C 56) -0.01 -0.000000 0.00 -0.01 155. D(C 56,C 35,C 5,C 57) 0.01 -0.000000 0.00 0.01 156. D(C 57,C 36,C 4,C 58) 0.01 -0.000000 0.00 0.01 157. D(C 58,C 37,C 3,C 59) -0.02 -0.000000 0.00 -0.02 158. D(C 59,C 38,C 2,C 40) 0.03 0.000000 -0.00 0.03 159. D(C 40,C 39,C 1,C 41) -0.01 0.000000 -0.00 -0.01 160. D(C 2,C 40,C 39,C 1) 0.01 0.000000 -0.00 0.01 161. D(C 39,C 40,C 2,C 38) -0.02 0.000000 -0.00 -0.02 162. D(C 1,C 41,C 20,C 0) -0.01 0.000000 0.00 -0.01 163. D(C 20,C 41,C 1,C 39) 0.01 0.000000 -0.00 0.01 164. D(C 61,C 42,C 0,C 20) -0.00 -0.000000 0.00 -0.00 165. D(C 19,C 43,C 22,C 18) -0.01 -0.000000 0.00 -0.01 166. D(C 22,C 43,C 19,C 21) 0.01 -0.000000 -0.00 0.01 167. D(C 18,C 44,C 23,C 17) 0.01 -0.000000 0.00 0.01 168. D(C 23,C 44,C 18,C 22) -0.02 -0.000000 0.00 -0.02 169. D(C 17,C 45,C 24,C 16) -0.01 -0.000000 -0.00 -0.01 170. D(C 24,C 45,C 17,C 23) 0.01 0.000000 -0.00 0.01 171. D(C 16,C 46,C 25,C 15) 0.01 -0.000000 0.00 0.01 172. D(C 25,C 46,C 16,C 24) -0.01 -0.000000 0.00 -0.01 173. D(C 15,C 47,C 26,C 14) -0.01 -0.000000 0.00 -0.01 174. D(C 26,C 47,C 15,C 25) 0.02 0.000000 -0.00 0.01 175. D(C 14,C 48,C 27,C 13) -0.01 0.000000 0.00 -0.01 176. D(C 27,C 48,C 14,C 26) 0.01 0.000000 -0.00 0.01 177. D(C 13,C 49,C 28,C 12) 0.02 0.000000 -0.00 0.02 178. D(C 28,C 49,C 13,C 27) -0.02 -0.000000 0.00 -0.02 179. D(C 12,C 50,C 29,C 11) -0.03 -0.000000 0.00 -0.03 180. D(C 29,C 50,C 12,C 28) 0.02 0.000000 -0.00 0.02 181. D(C 11,C 51,C 30,C 10) 0.01 0.000000 0.00 0.01 182. D(C 30,C 51,C 11,C 29) -0.02 0.000000 0.00 -0.02 183. D(C 60,C 52,C 10,C 30) -0.00 -0.000000 0.00 -0.00 184. D(C 9,C 53,C 32,C 8) 0.02 0.000000 -0.00 0.02 185. D(C 32,C 53,C 9,C 31) -0.01 -0.000000 0.00 -0.01 186. D(C 8,C 54,C 33,C 7) -0.02 -0.000000 0.00 -0.02 187. D(C 33,C 54,C 8,C 32) 0.01 -0.000000 0.00 0.01 188. D(C 7,C 55,C 34,C 6) 0.02 0.000000 -0.00 0.02 189. D(C 34,C 55,C 7,C 33) -0.02 -0.000000 0.00 -0.02 190. D(C 6,C 56,C 35,C 5) -0.02 -0.000000 0.00 -0.02 191. D(C 35,C 56,C 6,C 34) 0.02 -0.000000 0.00 0.02 192. D(C 5,C 57,C 36,C 4) -0.00 -0.000000 0.00 -0.00 193. D(C 36,C 57,C 5,C 35) -0.00 -0.000000 0.00 -0.00 194. D(C 4,C 58,C 37,C 3) 0.02 0.000000 -0.00 0.02 195. D(C 37,C 58,C 4,C 36) -0.01 0.000000 0.00 -0.01 196. D(C 3,C 59,C 38,C 2) -0.03 0.000000 -0.00 -0.03 197. D(C 38,C 59,C 3,C 37) 0.02 0.000000 -0.00 0.02 198. D(C 31,C 60,C 52,C 10) 0.00 0.000000 -0.00 0.00 199. D(C 52,C 60,C 31,C 9) -0.00 0.000000 -0.00 -0.00 200. D(C 21,C 61,C 42,C 0) -0.00 -0.000000 0.00 -0.00 201. D(C 42,C 61,C 21,C 19) 0.00 0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.216 %) Internal coordinates : 0.000 s ( 0.438 %) B/P matrices and projection : 0.007 s (51.562 %) Hessian update/contruction : 0.001 s ( 5.447 %) Making the step : 0.004 s (24.696 %) Converting the step to Cartesian: 0.001 s ( 3.506 %) Storing new data : 0.000 s ( 0.285 %) Checking convergence : 0.000 s ( 0.717 %) Final printing : 0.002 s (13.120 %) Total time : 0.014 s Time for energy+gradient : 95.818 s Time for complete geometry iter : 108.692 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.378793 2.543923 0.000034 C 11.046793 6.106650 0.000014 C 8.692789 9.120424 -0.000008 C 5.559659 11.277413 -0.000057 C 1.906408 12.408745 -0.000064 C -1.897717 12.407624 -0.000055 C -5.549856 11.272739 -0.000029 C -8.680288 9.111900 0.000004 C -11.031080 6.095635 0.000028 C -12.362272 2.532582 0.000053 C -12.370005 -2.537079 0.000047 C -11.042133 -6.123289 0.000047 C -8.712565 -9.129653 0.000013 C -5.563265 -11.298456 -0.000010 C -1.924297 -12.404970 -0.000032 C 1.900568 -12.385265 -0.000030 C 5.533795 -11.256907 -0.000012 C 8.691389 -9.098937 -0.000015 C 11.039948 -6.107150 0.000023 C 12.379799 -2.525518 0.000034 C 12.058691 3.768037 0.000030 C 12.573652 -1.275134 0.000036 C 11.611070 -4.954829 0.000027 C 9.570503 -8.188866 -0.000001 C 6.662919 -10.641096 -0.000016 C 3.140005 -12.130826 -0.000023 C -0.643871 -12.525802 -0.000033 C -4.396291 -11.787428 -0.000024 C -7.733857 -9.964038 0.000009 C -10.373963 -7.197736 0.000024 C -12.048404 -3.782272 0.000050 C -12.559626 1.261701 0.000049 C -11.592281 4.961573 0.000046 C -9.569744 8.183015 0.000004 C -6.658554 10.662952 -0.000015 C -3.157932 12.150992 -0.000053 C 0.647355 12.534405 -0.000066 C 4.375720 11.779658 -0.000051 C 7.728097 9.939251 -0.000044 C 10.362299 7.195438 0.000009 C 9.583191 8.192459 -0.000008 C 11.608094 4.972612 0.000027 C 12.575266 1.272927 0.000034 C 12.054564 -3.769764 0.000036 C 10.364225 -7.176915 0.000001 C 7.707948 -9.927793 -0.000009 C 4.368172 -11.749191 -0.000022 C 0.621426 -12.519002 -0.000023 C -3.166025 -12.162139 -0.000023 C -6.691663 -10.681374 -0.000015 C -9.585799 -8.214014 0.000034 C -11.608626 -4.968703 0.000043 C -12.561781 -1.286397 0.000046 C -12.041785 3.756569 0.000043 C -10.347779 7.185178 0.000023 C -7.716710 9.932010 -0.000018 C -4.366458 11.776283 -0.000029 C -0.638728 12.533909 -0.000062 C 3.166860 12.153316 -0.000066 C 6.669106 10.668960 -0.000041 C -12.625493 -0.001884 0.000050 C 12.639744 0.009243 0.000032 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.392529 4.807318 0.000064 1 C 6.0000 0 12.011 20.875413 11.539897 0.000026 2 C 6.0000 0 12.011 16.426991 17.235103 -0.000015 3 C 6.0000 0 12.011 10.506232 21.311223 -0.000108 4 C 6.0000 0 12.011 3.602589 23.449129 -0.000120 5 C 6.0000 0 12.011 -3.586165 23.447011 -0.000104 6 C 6.0000 0 12.011 -10.487707 21.302390 -0.000055 7 C 6.0000 0 12.011 -16.403367 17.218995 0.000007 8 C 6.0000 0 12.011 -20.845720 11.519081 0.000052 9 C 6.0000 0 12.011 -23.361308 4.785886 0.000100 10 C 6.0000 0 12.011 -23.375923 -4.794385 0.000090 11 C 6.0000 0 12.011 -20.866607 -11.571339 0.000089 12 C 6.0000 0 12.011 -16.464363 -17.252545 0.000024 13 C 6.0000 0 12.011 -10.513048 -21.350987 -0.000018 14 C 6.0000 0 12.011 -3.636395 -23.441995 -0.000060 15 C 6.0000 0 12.011 3.591553 -23.404758 -0.000057 16 C 6.0000 0 12.011 10.457357 -21.272472 -0.000022 17 C 6.0000 0 12.011 16.424345 -17.194498 -0.000028 18 C 6.0000 0 12.011 20.862478 -11.540840 0.000044 19 C 6.0000 0 12.011 23.394430 -4.772537 0.000065 20 C 6.0000 0 12.011 22.787623 7.120559 0.000056 21 C 6.0000 0 12.011 23.760759 -2.409654 0.000068 22 C 6.0000 0 12.011 21.941742 -9.363270 0.000051 23 C 6.0000 0 12.011 18.085629 -15.474713 -0.000002 24 C 6.0000 0 12.011 12.591092 -20.108757 -0.000030 25 C 6.0000 0 12.011 5.933749 -22.923940 -0.000043 26 C 6.0000 0 12.011 -1.216739 -23.670336 -0.000062 27 C 6.0000 0 12.011 -8.307785 -22.275010 -0.000045 28 C 6.0000 0 12.011 -14.614871 -18.829304 0.000018 29 C 6.0000 0 12.011 -19.603949 -13.601751 0.000046 30 C 6.0000 0 12.011 -22.768183 -7.147459 0.000095 31 C 6.0000 0 12.011 -23.734254 2.384269 0.000092 32 C 6.0000 0 12.011 -21.906237 9.376014 0.000087 33 C 6.0000 0 12.011 -18.084196 15.463658 0.000007 34 C 6.0000 0 12.011 -12.582843 20.150059 -0.000029 35 C 6.0000 0 12.011 -5.967627 22.962047 -0.000101 36 C 6.0000 0 12.011 1.223323 23.686593 -0.000125 37 C 6.0000 0 12.011 8.268912 22.260328 -0.000096 38 C 6.0000 0 12.011 14.603987 18.782463 -0.000084 39 C 6.0000 0 12.011 19.581907 13.597407 0.000017 40 C 6.0000 0 12.011 18.109607 15.481505 -0.000014 41 C 6.0000 0 12.011 21.936119 9.396875 0.000051 42 C 6.0000 0 12.011 23.763808 2.405484 0.000064 43 C 6.0000 0 12.011 22.779825 -7.123822 0.000069 44 C 6.0000 0 12.011 19.585547 -13.562404 0.000002 45 C 6.0000 0 12.011 14.565910 -18.760810 -0.000017 46 C 6.0000 0 12.011 8.254650 -22.202753 -0.000041 47 C 6.0000 0 12.011 1.174325 -23.657485 -0.000043 48 C 6.0000 0 12.011 -5.982920 -22.983112 -0.000044 49 C 6.0000 0 12.011 -12.645410 -20.184872 -0.000028 50 C 6.0000 0 12.011 -18.114535 -15.522238 0.000064 51 C 6.0000 0 12.011 -21.937125 -9.389487 0.000082 52 C 6.0000 0 12.011 -23.738326 -2.430939 0.000087 53 C 6.0000 0 12.011 -22.755677 7.098886 0.000081 54 C 6.0000 0 12.011 -19.554468 13.578019 0.000043 55 C 6.0000 0 12.011 -14.582468 18.768780 -0.000034 56 C 6.0000 0 12.011 -8.251410 22.253951 -0.000055 57 C 6.0000 0 12.011 -1.207022 23.685656 -0.000118 58 C 6.0000 0 12.011 5.984497 22.966439 -0.000124 59 C 6.0000 0 12.011 12.602784 20.161412 -0.000077 60 C 6.0000 0 12.011 -23.858724 -0.003560 0.000094 61 C 6.0000 0 12.011 23.885654 0.017467 0.000061 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.803583718639 0.00000000 0.00000000 C 2 1 0 3.824155148745 162.50656435 0.00000000 C 3 2 1 3.803828839208 162.53803954 0.00000000 C 4 3 2 3.824415084675 162.66130703 0.00000000 C 5 4 3 3.804124525538 162.77652151 0.00000000 C 6 5 4 3.824406102330 162.75449851 0.00000000 C 7 6 5 3.803792280061 162.64628131 0.00000000 C 8 7 6 3.824143318021 162.54794634 0.00000000 C 9 8 7 3.803606819411 162.55433995 0.00000000 C 10 9 8 5.069666491115 159.60121491 0.00000000 C 11 10 9 3.824153200162 159.59442461 0.00000000 C 12 11 10 3.803302562162 162.54683671 0.00000000 C 13 12 11 3.823845506666 162.32503022 0.00000000 C 14 13 12 3.803480292298 162.35943880 0.00000000 C 15 14 13 3.824915937877 162.79169465 0.00000000 C 16 15 14 3.804409315219 163.04214738 0.00000000 C 17 16 15 3.824557076930 162.90344573 0.00000000 C 18 17 16 3.803487661798 162.48156836 0.00000000 C 19 18 17 3.824040767355 162.37830838 0.00000000 C 1 2 3 1.265275126556 5.84476184 180.00102086 C 20 19 18 1.265321220972 168.30238731 0.00000000 C 19 18 17 1.286088199747 168.23227724 0.00000000 C 18 17 16 1.265333781233 168.35831632 0.00000000 C 17 16 15 1.286135234277 168.64548071 0.00000000 C 16 15 14 1.265283248792 168.69435303 0.00000000 C 15 14 13 1.286115252827 168.47784411 0.00000000 C 14 13 12 1.265276069491 168.18039539 0.00000000 C 13 12 11 1.286106250679 168.22014019 0.00000000 C 12 11 10 1.265262042772 168.44181823 0.00000000 C 11 10 9 1.286053681773 165.43102339 0.00000000 C 10 9 8 1.286112766783 168.34074482 0.00000000 C 9 8 7 1.265324232599 168.39709688 0.00000000 C 8 7 6 1.286063253057 168.37391022 0.00000000 C 7 6 5 1.265326866629 168.45146858 0.00000000 C 6 5 4 1.286080692498 168.50649522 0.00000000 C 5 4 3 1.265308214175 168.49296397 0.00000000 C 4 3 2 1.286063836354 168.44210661 0.00000000 C 3 2 1 1.265349824292 168.31723092 0.00000000 C 2 1 21 1.286075609314 168.34273524 180.00158190 C 40 2 21 1.265330270420 174.15126711 0.00000000 C 2 1 21 1.265346711002 5.83415855 0.00000000 C 1 2 3 1.286091928390 168.28800037 0.00000000 C 23 19 24 1.265331955454 174.15342833 0.00000000 C 19 18 17 1.265306099962 5.85320874 180.00219079 C 25 17 26 1.265261450776 174.29135765 0.00000000 C 17 16 15 1.265314052639 5.64302640 180.00098912 C 27 15 28 1.265314804798 174.30110279 0.00000000 C 15 14 13 1.265248570287 5.84808410 179.99951256 C 29 13 30 1.265203105880 174.09061407 0.00000000 C 13 12 11 1.265279148425 5.87070844 179.99732571 C 31 11 32 1.265314635889 174.14320877 0.00000000 C 11 10 9 1.265299407566 8.80506792 180.00216147 C 10 9 8 1.265249254636 5.81336168 180.00075935 C 34 8 35 1.265312478921 174.18647134 0.00000000 C 8 7 6 1.265332134316 5.78531065 180.00469726 C 36 6 37 1.265282850758 174.28410340 0.00000000 C 6 5 4 1.265305902083 5.71113312 180.00118411 C 38 4 39 1.265292062346 174.18895219 0.00000000 C 4 3 2 1.265341634588 5.80363562 180.00127783 C 32 10 54 1.265300216836 174.15702321 0.00000000 C 43 1 21 1.265327893099 174.13361538 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.187731555669 0.00000000 0.00000000 C 2 1 0 7.226605924754 162.50656435 0.00000000 C 3 2 1 7.188194766415 162.53803954 0.00000000 C 4 3 2 7.227097132472 162.66130703 0.00000000 C 5 4 3 7.188753532600 162.77652151 0.00000000 C 6 5 4 7.227080158301 162.75449851 0.00000000 C 7 6 5 7.188125679638 162.64628131 0.00000000 C 8 7 6 7.226583567924 162.54794634 0.00000000 C 9 8 7 7.187775209801 162.55433995 0.00000000 C 10 9 8 9.580281258524 159.60121491 0.00000000 C 11 10 9 7.226602242465 159.59442461 0.00000000 C 12 11 10 7.187200246927 162.54683671 0.00000000 C 13 12 11 7.226020786024 162.32503022 0.00000000 C 14 13 12 7.187536108209 162.35943880 0.00000000 C 15 14 13 7.228043607858 162.79169465 0.00000000 C 16 15 14 7.189291707102 163.04214738 0.00000000 C 17 16 15 7.227365458948 162.90344573 0.00000000 C 18 17 16 7.187550034546 162.48156836 0.00000000 C 19 18 17 7.226389775251 162.37830838 0.00000000 C 1 2 3 2.391023473254 5.84476184 180.00102086 C 20 19 18 2.391110579076 168.30238731 0.00000000 C 19 18 17 2.430354481590 168.23227724 0.00000000 C 18 17 16 2.391134314530 168.35831632 0.00000000 C 17 16 15 2.430443363970 168.64548071 0.00000000 C 16 15 14 2.391038822055 168.69435303 0.00000000 C 15 14 13 2.430405604502 168.47784411 0.00000000 C 14 13 12 2.391025255142 168.18039539 0.00000000 C 13 12 11 2.430388592908 168.22014019 0.00000000 C 12 11 10 2.390998748485 168.44181823 0.00000000 C 11 10 9 2.430289252073 165.43102339 0.00000000 C 10 9 8 2.430400906560 168.34074482 0.00000000 C 9 8 7 2.391116270226 168.39709688 0.00000000 C 8 7 6 2.430307339178 168.37391022 0.00000000 C 7 6 5 2.391121247822 168.45146858 0.00000000 C 6 5 4 2.430340294945 168.50649522 0.00000000 C 5 4 3 2.391085999792 168.49296397 0.00000000 C 4 3 2 2.430308441450 168.44210661 0.00000000 C 3 2 1 2.391164631518 168.31723092 0.00000000 C 2 1 21 2.430330689119 168.34273524 180.00158190 C 40 2 21 2.391127680055 174.15126711 0.00000000 C 2 1 21 2.391158748253 5.83415855 0.00000000 C 1 2 3 2.430361527705 168.28800037 0.00000000 C 23 19 24 2.391130864308 174.15342833 0.00000000 C 19 18 17 2.391082004508 5.85320874 180.00219079 C 25 17 26 2.390997629774 174.29135765 0.00000000 C 17 16 15 2.391097032889 5.64302640 180.00098912 C 27 15 28 2.391098454265 174.30110279 0.00000000 C 15 14 13 2.390973289178 5.84808410 179.99951256 C 29 13 30 2.390887373899 174.09061407 0.00000000 C 13 12 11 2.391031073484 5.87070844 179.99732571 C 31 11 32 2.391098135072 174.14320877 0.00000000 C 11 10 9 2.391069357713 8.80506792 180.00216147 C 10 9 8 2.390974582410 5.81336168 180.00075935 C 34 8 35 2.391094058993 174.18647134 0.00000000 C 8 7 6 2.391131202307 5.78531065 180.00469726 C 36 6 37 2.391038069880 174.28410340 0.00000000 C 6 5 4 2.391081630571 5.71113312 180.00118411 C 38 4 39 2.391055477258 174.18895219 0.00000000 C 4 3 2 2.391149155219 5.80363562 180.00127783 C 32 10 54 2.391070887011 174.15702321 0.00000000 C 43 1 21 2.391123187568 174.13361538 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 ... 69542 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= 3935.860222283140 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.719e-10 Time for diagonalization ... 0.184 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.033e-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 ... 1.207 sec Total time needed ... 1.413 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 ... 375889 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 4.5 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 (C62a.en.tmp) **** Finished Guess after 12.3 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 -2360.3999912202098130 0.00e+00 1.33e-04 3.48e-04 4.18e-03 0.700 1.8 Warning: op=0 Small HOMO/LUMO gap ( 0.027) - 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 -2360.4000624907621386 -7.13e-05 3.82e-04 9.74e-04 2.95e-03 3.3 *** Restarting incremental Fock matrix formation *** 3 -2360.4002334048345801 -1.71e-04 1.21e-04 3.20e-04 6.91e-05 2.1 4 -2360.4002343739084608 -9.69e-07 1.40e-04 3.03e-04 5.69e-05 1.4 5 -2360.4002345156868614 -1.42e-07 8.89e-05 2.37e-04 6.86e-05 1.5 6 -2360.4002354406611630 -9.25e-07 2.20e-05 8.33e-05 1.40e-05 1.6 7 -2360.4002354000031119 4.07e-08 1.10e-05 5.44e-05 1.72e-05 1.7 8 -2360.4002354404756261 -4.05e-08 9.85e-06 3.69e-05 7.95e-06 1.7 9 -2360.4002354746307901 -3.42e-08 4.64e-06 1.94e-05 6.84e-06 2.0 10 -2360.4002354591048061 1.55e-08 3.82e-06 1.86e-05 2.75e-06 2.1 11 -2360.4002354399217438 1.92e-08 2.46e-06 1.31e-05 5.47e-06 4.8 12 -2360.4002354664389713 -2.65e-08 9.88e-06 2.92e-05 4.17e-07 2.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62a.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40023538641435 Eh -64229.75578 eV Components: Nuclear Repulsion : 3935.86022228313959 Eh 107100.20152 eV Electronic Energy : -6296.26045766955394 Eh -171329.95730 eV One Electron Energy: -10992.69135821054078 Eh -299126.33915 eV Two Electron Energy: 4696.43090054098684 Eh 127796.38185 eV Virial components: Potential Energy : -4711.04228316430817 Eh -128193.97778 eV Kinetic Energy : 2350.64204777789382 Eh 63964.22200 eV Virial Ratio : 2.00415128607852 DFT components: N(Alpha) : 186.000001020414 electrons N(Beta) : 186.000001020414 electrons N(Total) : 372.000002040829 electrons E(X) : -321.815774211396 Eh E(C) : -12.135469480257 Eh E(XC) : -333.951243691653 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.6517e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9232e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.8776e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9483e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.1744e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.9300e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 38 sec Finished LeanSCF after 38.2 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 ... C62a.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, -0.0001, -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: 68.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023686363 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225341 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420696408063 ------------------------- -------------------- ************************************************************ * 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 : 0.000019244 0.000003979 0.000000000 2 C : 0.000017063 0.000009569 0.000000000 3 C : 0.000013393 0.000014205 0.000000001 4 C : 0.000008444 0.000017448 -0.000000001 5 C : 0.000002887 0.000019042 -0.000000000 6 C : -0.000002904 0.000019064 -0.000000000 7 C : -0.000008471 0.000017455 -0.000000000 8 C : -0.000013399 0.000014178 0.000000000 9 C : -0.000017018 0.000009527 -0.000000000 10 C : -0.000019153 0.000003969 0.000000001 11 C : -0.000019104 -0.000003938 0.000000000 12 C : -0.000017064 -0.000009452 0.000000001 13 C : -0.000013574 -0.000014360 -0.000000000 14 C : -0.000008567 -0.000017766 0.000000000 15 C : -0.000002744 -0.000019038 -0.000000000 16 C : 0.000002881 -0.000018728 -0.000000000 17 C : 0.000008318 -0.000017215 0.000000000 18 C : 0.000013364 -0.000014317 -0.000000001 19 C : 0.000017196 -0.000009634 0.000000000 20 C : 0.000019232 -0.000004004 0.000000000 21 C : 0.000018700 0.000005934 0.000000000 22 C : 0.000019556 -0.000002000 0.000000000 23 C : 0.000018046 -0.000007835 0.000000000 24 C : 0.000014844 -0.000012916 -0.000000000 25 C : 0.000010037 -0.000016428 -0.000000000 26 C : 0.000004737 -0.000018357 0.000000000 27 C : -0.000000856 -0.000019088 -0.000000000 28 C : -0.000006628 -0.000018419 -0.000000000 29 C : -0.000012056 -0.000015684 0.000000000 30 C : -0.000016108 -0.000011229 -0.000000000 31 C : -0.000018619 -0.000005826 0.000000000 32 C : -0.000019467 0.000002026 0.000000000 33 C : -0.000017942 0.000007744 0.000000001 34 C : -0.000014755 0.000012773 -0.000000000 35 C : -0.000010238 0.000016538 0.000000000 36 C : -0.000004779 0.000018707 -0.000000001 37 C : 0.000000941 0.000019204 -0.000000000 38 C : 0.000006663 0.000018180 0.000000000 39 C : 0.000011822 0.000015449 -0.000000001 40 C : 0.000016017 0.000011232 0.000000000 41 C : 0.000014757 0.000012801 -0.000000000 42 C : 0.000017975 0.000007768 0.000000000 43 C : 0.000019562 0.000002019 0.000000000 44 C : 0.000018749 -0.000005927 0.000000001 45 C : 0.000016080 -0.000011350 -0.000000000 46 C : 0.000011775 -0.000015466 0.000000000 47 C : 0.000006507 -0.000017849 -0.000000000 48 C : 0.000001059 -0.000018972 0.000000000 49 C : -0.000004723 -0.000018877 -0.000000000 50 C : -0.000010343 -0.000016829 -0.000000001 51 C : -0.000014938 -0.000012827 0.000000001 52 C : -0.000017905 -0.000007692 0.000000000 53 C : -0.000019469 -0.000001958 -0.000000000 54 C : -0.000018611 0.000005906 0.000000000 55 C : -0.000016002 0.000011200 0.000000000 56 C : -0.000011842 0.000015438 -0.000000001 57 C : -0.000006689 0.000018196 0.000000000 58 C : -0.000000953 0.000019205 -0.000000000 59 C : 0.000004758 0.000018691 -0.000000001 60 C : 0.000010215 0.000016543 -0.000000000 61 C : -0.000019567 0.000000009 0.000000000 62 C : 0.000019666 -0.000000018 -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 ... 0.0001533528 RMS gradient ... 0.0000112444 MAX gradient ... 0.0000196662 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000020253 -0.000092405 0.000000131 2 C : -0.000045897 0.000096282 -0.000000528 3 C : 0.000114626 -0.000034297 0.000001935 4 C : -0.000104052 0.000022789 -0.000001036 5 C : 0.000091949 -0.000001309 0.000000360 6 C : -0.000091051 0.000021700 0.000000421 7 C : 0.000090968 0.000018985 -0.000000758 8 C : -0.000089139 -0.000037779 0.000001249 9 C : 0.000084616 0.000053109 -0.000000821 10 C : -0.000023562 -0.000074236 0.000000624 11 C : 0.000079087 -0.000063878 -0.000000065 12 C : 0.000076949 0.000084665 0.000001352 13 C : 0.000040085 -0.000061516 -0.000000956 14 C : -0.000093350 -0.000028652 0.000001154 15 C : -0.000001561 0.000080277 -0.000000268 16 C : -0.000064765 0.000020807 -0.000000776 17 C : 0.000061616 0.000007283 0.000000688 18 C : -0.000011574 -0.000067553 -0.000000892 19 C : 0.000080432 0.000059351 0.000000883 20 C : -0.000032102 -0.000083537 -0.000000322 21 C : 0.000003217 0.000103898 -0.000000215 22 C : 0.000020871 0.000089190 0.000000245 23 C : -0.000050166 -0.000079374 -0.000000469 24 C : 0.000100215 0.000041078 0.000000764 25 C : -0.000081656 -0.000024556 -0.000000618 26 C : 0.000059742 -0.000003860 0.000000339 27 C : -0.000062655 -0.000006506 -0.000000539 28 C : 0.000082003 0.000028236 -0.000000680 29 C : -0.000078045 0.000029879 0.000001099 30 C : -0.000030363 -0.000095626 -0.000001869 31 C : -0.000088237 0.000058540 0.000000400 32 C : -0.000016209 0.000078709 -0.000000323 33 C : -0.000087860 -0.000050862 0.000001048 34 C : 0.000069049 0.000059416 -0.000000991 35 C : -0.000098509 -0.000014363 0.000000827 36 C : 0.000092006 -0.000009895 -0.000001155 37 C : -0.000088410 0.000008964 -0.000000201 38 C : 0.000099821 -0.000008347 0.000001162 39 C : -0.000117687 0.000024162 -0.000002019 40 C : 0.000072833 -0.000076403 0.000000489 41 C : -0.000091080 0.000063836 -0.000000961 42 C : 0.000024988 -0.000107773 0.000000457 43 C : 0.000006050 0.000101609 0.000000029 44 C : 0.000045656 0.000087018 0.000000430 45 C : -0.000100322 -0.000046206 -0.000000975 46 C : 0.000082218 0.000033725 0.000000766 47 C : -0.000072418 0.000002593 -0.000000444 48 C : 0.000068640 -0.000011969 0.000001060 49 C : -0.000070646 -0.000074196 0.000000556 50 C : 0.000074858 -0.000020621 -0.000001483 51 C : -0.000026668 0.000067805 0.000001569 52 C : 0.000040308 -0.000072653 -0.000000678 53 C : -0.000064508 0.000068548 -0.000000298 54 C : 0.000045412 0.000069951 -0.000000905 55 C : -0.000074293 -0.000058135 0.000000723 56 C : 0.000094565 0.000023767 -0.000001245 57 C : -0.000091689 0.000000176 0.000001273 58 C : 0.000088665 -0.000010303 0.000000027 59 C : -0.000098966 0.000005529 -0.000000794 60 C : 0.000114817 -0.000015540 0.000001220 61 C : 0.000032534 -0.000081140 0.000000266 62 C : -0.000011607 -0.000098386 -0.000000263 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000349 0.0000000108 -0.0000290153 Norm of the Cartesian gradient ... 0.0007386091 RMS gradient ... 0.0000541574 MAX gradient ... 0.0001176871 ------- TIMINGS ------- Total SCF gradient time .... 1.337 sec Densities .... 0.043 sec ( 3.2%) One electron gradient .... 0.087 sec ( 6.5%) RI-J Coulomb gradient .... 0.407 sec ( 30.5%) XC gradient .... 0.675 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 .... 201 Current Energy .... -2360.420696408 Eh Current gradient norm .... 0.000738609 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 .... 0.999804177 Lowest eigenvalues of augmented Hessian: -0.000003220 0.004893406 0.010236920 0.010332294 0.011140694 Length of the computed step .... 0.019792944 The final length of the internal step .... 0.019792944 Converting the step to Cartesian space: Initial RMS(Int)= 0.0013960866 Transforming coordinates: Iter 0: RMS(Cart)= 0.0051524462 RMS(Int)= 0.0013960428 done Storing new coordinates .... done The predicted energy change is .... -0.000001611 Previously predicted energy change .... -0.000002238 Actually observed energy change .... -0.000003083 Ratio of predicted to observed change .... 1.377245098 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000030827 0.0000050000 YES RMS gradient 0.0000375603 0.0001000000 YES MAX gradient 0.0001256608 0.0003000000 YES RMS step 0.0013960866 0.0020000000 YES MAX step 0.0125519203 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0066 Max(Angles) 0.08 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 8,C 0) 23.6778 0.000008 -0.0007 23.6771 2. B(C 11,C 0) 24.9732 -0.000008 0.0007 24.9739 3. B(C 11,C 8) 12.2189 0.000016 -0.0011 12.2179 4. B(C 14,C 8) 20.6205 -0.000028 0.0033 20.6238 5. B(C 14,C 0) 20.6893 0.000035 -0.0025 20.6868 6. B(C 14,C 11) 11.0722 -0.000072 0.0066 11.0789 7. B(C 17,C 11) 19.9566 0.000004 -0.0001 19.9565 8. B(C 17,C 8) 24.8968 0.000026 -0.0016 24.8952 9. B(C 17,C 14) 11.1186 0.000069 -0.0059 11.1126 10. B(C 17,C 0) 12.2128 0.000001 0.0005 12.2134 11. B(C 20,C 0) 1.2653 0.000072 -0.0000 1.2652 12. B(C 21,C 19) 1.2653 0.000053 -0.0000 1.2653 13. B(C 22,C 18) 1.2861 -0.000032 -0.0000 1.2861 14. B(C 23,C 17) 1.2653 0.000060 -0.0000 1.2653 15. B(C 24,C 16) 1.2861 -0.000054 -0.0000 1.2861 16. B(C 25,C 15) 1.2653 -0.000004 0.0000 1.2653 17. B(C 26,C 14) 1.2861 -0.000059 -0.0000 1.2861 18. B(C 27,C 13) 1.2653 0.000104 -0.0000 1.2653 19. B(C 28,C 12) 1.2861 0.000026 -0.0000 1.2861 20. B(C 29,C 11) 1.2653 0.000095 0.0000 1.2653 21. B(C 30,C 10) 1.2861 -0.000023 -0.0000 1.2860 22. B(C 31,C 9) 1.2861 -0.000017 -0.0000 1.2861 23. B(C 32,C 8) 1.2653 0.000064 -0.0000 1.2653 24. B(C 33,C 7) 1.2861 -0.000030 -0.0000 1.2861 25. B(C 34,C 6) 1.2653 0.000062 -0.0000 1.2653 26. B(C 35,C 5) 1.2861 -0.000028 -0.0000 1.2861 27. B(C 36,C 4) 1.2653 0.000065 -0.0000 1.2653 28. B(C 37,C 3) 1.2861 -0.000027 0.0000 1.2861 29. B(C 38,C 2) 1.2653 0.000079 -0.0000 1.2653 30. B(C 39,C 1) 1.2861 -0.000024 0.0000 1.2861 31. B(C 40,C 39) 1.2653 0.000080 -0.0000 1.2653 32. B(C 40,C 2) 1.2861 -0.000028 0.0000 1.2861 33. B(C 41,C 20) 1.2861 -0.000026 0.0000 1.2861 34. B(C 41,C 1) 1.2653 0.000083 -0.0000 1.2653 35. B(C 42,C 0) 1.2861 -0.000039 -0.0000 1.2861 36. B(C 43,C 22) 1.2653 0.000061 -0.0000 1.2653 37. B(C 43,C 19) 1.2861 -0.000036 -0.0000 1.2860 38. B(C 44,C 23) 1.2861 -0.000036 -0.0000 1.2861 39. B(C 44,C 18) 1.2653 0.000060 -0.0000 1.2653 40. B(C 45,C 24) 1.2653 0.000028 -0.0000 1.2652 41. B(C 45,C 17) 1.2861 -0.000058 -0.0000 1.2861 42. B(C 46,C 25) 1.2861 -0.000061 -0.0000 1.2861 43. B(C 46,C 16) 1.2653 0.000005 -0.0000 1.2653 44. B(C 47,C 26) 1.2653 0.000003 -0.0000 1.2653 45. B(C 47,C 15) 1.2861 -0.000065 -0.0000 1.2861 46. B(C 48,C 27) 1.2861 0.000037 -0.0000 1.2861 47. B(C 48,C 14) 1.2652 0.000089 -0.0000 1.2652 48. B(C 49,C 28) 1.2652 0.000106 0.0000 1.2652 49. B(C 49,C 13) 1.2861 0.000031 -0.0000 1.2861 50. B(C 50,C 29) 1.2861 0.000031 -0.0000 1.2861 51. B(C 50,C 12) 1.2653 0.000099 0.0000 1.2653 52. B(C 51,C 30) 1.2653 0.000060 -0.0000 1.2653 53. B(C 51,C 11) 1.2861 -0.000020 -0.0000 1.2861 54. B(C 52,C 10) 1.2653 0.000055 -0.0000 1.2653 55. B(C 53,C 32) 1.2861 -0.000019 -0.0000 1.2861 56. B(C 53,C 9) 1.2652 0.000062 -0.0000 1.2652 57. B(C 54,C 33) 1.2653 0.000061 -0.0000 1.2653 58. B(C 54,C 8) 1.2861 -0.000029 -0.0000 1.2861 59. B(C 55,C 34) 1.2861 -0.000029 -0.0000 1.2861 60. B(C 55,C 7) 1.2653 0.000061 -0.0000 1.2653 61. B(C 56,C 35) 1.2653 0.000058 -0.0000 1.2653 62. B(C 56,C 6) 1.2861 -0.000028 -0.0000 1.2861 63. B(C 57,C 0) 16.4090 -0.000002 -0.0006 16.4084 64. B(C 57,C 36) 1.2861 -0.000024 -0.0000 1.2861 65. B(C 57,C 5) 1.2653 0.000059 -0.0000 1.2653 66. B(C 57,C 17) 23.5591 0.000012 -0.0007 23.5584 67. B(C 57,C 14) 24.9720 -0.000006 0.0013 24.9733 68. B(C 57,C 11) 21.3617 0.000005 0.0001 21.3618 69. B(C 57,C 8) 12.2251 0.000006 0.0002 12.2253 70. B(C 58,C 37) 1.2653 0.000070 -0.0000 1.2653 71. B(C 58,C 4) 1.2861 -0.000026 0.0000 1.2861 72. B(C 59,C 38) 1.2861 -0.000029 0.0000 1.2861 73. B(C 59,C 3) 1.2653 0.000077 -0.0000 1.2653 74. B(C 60,C 52) 1.2861 -0.000021 -0.0000 1.2861 75. B(C 60,C 31) 1.2653 0.000061 -0.0000 1.2653 76. B(C 61,C 42) 1.2653 0.000061 -0.0000 1.2653 77. B(C 61,C 21) 1.2861 -0.000038 -0.0000 1.2861 78. A(C 20,C 0,C 42) 174.13 0.000031 -0.00 174.13 79. A(C 39,C 1,C 41) 174.18 -0.000001 0.00 174.18 80. A(C 38,C 2,C 40) 174.14 -0.000048 0.01 174.15 81. A(C 37,C 3,C 59) 174.25 0.000004 -0.01 174.24 82. A(C 36,C 4,C 58) 174.24 0.000007 -0.00 174.24 83. A(C 35,C 5,C 57) 174.22 -0.000012 0.01 174.23 84. A(C 34,C 6,C 56) 174.24 -0.000004 -0.00 174.24 85. A(C 33,C 7,C 55) 174.16 -0.000024 0.01 174.17 86. A(C 32,C 8,C 54) 174.24 0.000077 -0.02 174.22 87. A(C 31,C 9,C 53) 174.15 -0.000025 0.01 174.16 88. A(C 30,C 10,C 52) 174.24 0.000047 -0.04 174.20 89. A(C 29,C 11,C 51) 174.26 0.000126 -0.08 174.18 90. A(C 28,C 12,C 50) 174.09 -0.000044 0.05 174.14 91. A(C 27,C 13,C 49) 174.06 -0.000098 0.08 174.14 92. A(C 26,C 14,C 48) 174.33 0.000081 -0.03 174.30 93. A(C 25,C 15,C 47) 174.37 0.000054 -0.07 174.30 94. A(C 24,C 16,C 46) 174.29 -0.000001 -0.03 174.26 95. A(C 23,C 17,C 45) 174.13 0.000002 0.05 174.19 96. A(C 22,C 18,C 44) 174.09 -0.000039 0.03 174.11 97. A(C 21,C 19,C 43) 174.16 0.000009 -0.02 174.15 98. A(C 0,C 20,C 41) 174.15 -0.000013 0.02 174.16 99. A(C 19,C 21,C 61) 174.13 0.000001 -0.01 174.12 100. A(C 18,C 22,C 43) 174.15 -0.000010 0.01 174.16 101. A(C 17,C 23,C 44) 174.10 -0.000043 0.06 174.16 102. A(C 16,C 24,C 45) 174.29 0.000013 -0.01 174.28 103. A(C 15,C 25,C 46) 174.34 0.000020 -0.06 174.28 104. A(C 14,C 26,C 47) 174.30 0.000037 -0.04 174.26 105. A(C 13,C 27,C 48) 174.21 -0.000006 0.04 174.24 106. A(C 12,C 28,C 49) 174.09 -0.000066 0.07 174.16 107. A(C 11,C 29,C 50) 174.08 -0.000023 -0.01 174.08 108. A(C 10,C 30,C 51) 174.14 -0.000023 -0.02 174.13 109. A(C 9,C 31,C 60) 174.16 -0.000038 0.01 174.17 110. A(C 8,C 32,C 53) 174.13 -0.000031 0.02 174.15 111. A(C 7,C 33,C 54) 174.19 0.000013 -0.00 174.18 112. A(C 6,C 34,C 55) 174.18 -0.000039 0.01 174.19 113. A(C 5,C 35,C 56) 174.28 0.000021 -0.01 174.28 114. A(C 4,C 36,C 57) 174.28 0.000019 -0.00 174.28 115. A(C 3,C 37,C 58) 174.19 -0.000017 0.00 174.19 116. A(C 2,C 38,C 59) 174.24 0.000022 -0.02 174.23 117. A(C 1,C 39,C 40) 174.15 -0.000014 0.00 174.15 118. A(C 2,C 40,C 39) 174.19 0.000005 -0.01 174.18 119. A(C 1,C 41,C 20) 174.18 0.000020 -0.00 174.17 120. A(C 0,C 42,C 61) 174.13 0.000007 -0.00 174.13 121. A(C 19,C 43,C 22) 174.13 -0.000020 0.00 174.13 122. A(C 18,C 44,C 23) 174.17 0.000027 0.01 174.18 123. A(C 17,C 45,C 24) 174.19 -0.000022 0.03 174.22 124. A(C 16,C 46,C 25) 174.37 0.000039 -0.06 174.31 125. A(C 15,C 47,C 26) 174.34 0.000023 -0.05 174.29 126. A(C 14,C 48,C 27) 174.13 -0.000062 0.04 174.17 127. A(C 13,C 49,C 28) 174.13 -0.000047 0.06 174.20 128. A(C 12,C 50,C 29) 174.15 0.000003 0.01 174.17 129. A(C 11,C 51,C 30) 174.20 0.000063 -0.06 174.15 130. A(C 10,C 52,C 60) 174.12 -0.000043 0.00 174.13 131. A(C 9,C 53,C 32) 174.22 0.000002 0.01 174.22 132. A(C 8,C 54,C 33) 174.15 0.000013 -0.00 174.15 133. A(C 7,C 55,C 34) 174.23 0.000017 -0.01 174.22 134. A(C 6,C 56,C 35) 174.18 -0.000028 0.01 174.18 135. A(C 5,C 57,C 36) 174.29 0.000036 -0.00 174.29 136. A(C 4,C 58,C 37) 174.28 0.000021 -0.01 174.27 137. A(C 3,C 59,C 38) 174.17 -0.000041 0.01 174.18 138. A(C 31,C 60,C 52) 174.18 0.000002 -0.01 174.17 139. A(C 21,C 61,C 42) 174.13 0.000019 -0.01 174.12 140. D(C 41,C 20,C 0,C 42) 0.00 0.000000 0.00 0.00 141. D(C 61,C 21,C 19,C 43) -0.00 -0.000000 0.00 -0.00 142. D(C 43,C 22,C 18,C 44) 0.01 -0.000000 0.00 0.01 143. D(C 44,C 23,C 17,C 45) -0.01 -0.000000 0.00 -0.01 144. D(C 45,C 24,C 16,C 46) 0.01 0.000000 -0.00 0.01 145. D(C 46,C 25,C 15,C 47) -0.01 -0.000000 0.00 -0.01 146. D(C 47,C 26,C 14,C 48) 0.00 -0.000000 0.00 0.00 147. D(C 48,C 27,C 13,C 49) 0.01 0.000000 -0.00 0.01 148. D(C 49,C 28,C 12,C 50) -0.02 0.000000 -0.00 -0.02 149. D(C 50,C 29,C 11,C 51) 0.03 0.000000 -0.00 0.03 150. D(C 51,C 30,C 10,C 52) -0.00 -0.000000 0.00 -0.00 151. D(C 60,C 31,C 9,C 53) 0.01 0.000000 -0.00 0.01 152. D(C 53,C 32,C 8,C 54) -0.02 -0.000000 0.00 -0.02 153. D(C 54,C 33,C 7,C 55) 0.02 -0.000000 -0.00 0.02 154. D(C 55,C 34,C 6,C 56) -0.01 -0.000000 0.00 -0.01 155. D(C 56,C 35,C 5,C 57) 0.01 -0.000000 0.00 0.01 156. D(C 57,C 36,C 4,C 58) 0.01 0.000000 -0.00 0.01 157. D(C 58,C 37,C 3,C 59) -0.02 -0.000000 0.00 -0.02 158. D(C 59,C 38,C 2,C 40) 0.03 0.000000 -0.00 0.03 159. D(C 40,C 39,C 1,C 41) -0.01 0.000000 -0.00 -0.01 160. D(C 2,C 40,C 39,C 1) 0.01 0.000000 -0.00 0.01 161. D(C 39,C 40,C 2,C 38) -0.02 0.000000 -0.00 -0.02 162. D(C 1,C 41,C 20,C 0) -0.01 0.000000 -0.00 -0.01 163. D(C 20,C 41,C 1,C 39) 0.01 0.000000 -0.00 0.01 164. D(C 61,C 42,C 0,C 20) -0.00 -0.000000 0.00 -0.00 165. D(C 19,C 43,C 22,C 18) -0.01 -0.000000 0.00 -0.01 166. D(C 22,C 43,C 19,C 21) 0.01 -0.000000 -0.00 0.01 167. D(C 18,C 44,C 23,C 17) 0.01 -0.000000 0.00 0.01 168. D(C 23,C 44,C 18,C 22) -0.02 -0.000000 0.00 -0.02 169. D(C 17,C 45,C 24,C 16) -0.01 -0.000000 -0.00 -0.01 170. D(C 24,C 45,C 17,C 23) 0.01 0.000000 -0.00 0.01 171. D(C 16,C 46,C 25,C 15) 0.01 -0.000000 0.00 0.01 172. D(C 25,C 46,C 16,C 24) -0.01 -0.000000 0.00 -0.01 173. D(C 15,C 47,C 26,C 14) -0.01 -0.000000 0.00 -0.01 174. D(C 26,C 47,C 15,C 25) 0.01 0.000000 -0.00 0.01 175. D(C 14,C 48,C 27,C 13) -0.01 0.000000 -0.00 -0.01 176. D(C 27,C 48,C 14,C 26) 0.01 0.000000 -0.00 0.01 177. D(C 13,C 49,C 28,C 12) 0.02 0.000000 -0.00 0.02 178. D(C 28,C 49,C 13,C 27) -0.02 -0.000000 0.00 -0.02 179. D(C 12,C 50,C 29,C 11) -0.03 -0.000000 0.00 -0.03 180. D(C 29,C 50,C 12,C 28) 0.02 0.000000 -0.00 0.02 181. D(C 11,C 51,C 30,C 10) 0.01 0.000000 -0.00 0.01 182. D(C 30,C 51,C 11,C 29) -0.02 0.000000 0.00 -0.02 183. D(C 60,C 52,C 10,C 30) -0.00 -0.000000 0.00 -0.00 184. D(C 9,C 53,C 32,C 8) 0.02 0.000000 -0.00 0.02 185. D(C 32,C 53,C 9,C 31) -0.01 -0.000000 0.00 -0.01 186. D(C 8,C 54,C 33,C 7) -0.02 -0.000000 0.00 -0.02 187. D(C 33,C 54,C 8,C 32) 0.01 -0.000000 0.00 0.01 188. D(C 7,C 55,C 34,C 6) 0.02 0.000000 -0.00 0.02 189. D(C 34,C 55,C 7,C 33) -0.02 -0.000000 0.00 -0.02 190. D(C 6,C 56,C 35,C 5) -0.02 -0.000000 0.00 -0.02 191. D(C 35,C 56,C 6,C 34) 0.02 -0.000000 0.00 0.02 192. D(C 5,C 57,C 36,C 4) -0.00 -0.000000 0.00 -0.00 193. D(C 36,C 57,C 5,C 35) -0.00 -0.000000 0.00 -0.00 194. D(C 4,C 58,C 37,C 3) 0.02 0.000000 -0.00 0.02 195. D(C 37,C 58,C 4,C 36) -0.01 0.000000 -0.00 -0.01 196. D(C 3,C 59,C 38,C 2) -0.03 0.000000 -0.00 -0.03 197. D(C 38,C 59,C 3,C 37) 0.02 0.000000 -0.00 0.02 198. D(C 31,C 60,C 52,C 10) 0.00 0.000000 -0.00 0.00 199. D(C 52,C 60,C 31,C 9) -0.00 0.000000 -0.00 -0.00 200. D(C 21,C 61,C 42,C 0) -0.00 -0.000000 0.00 -0.00 201. D(C 42,C 61,C 21,C 19) 0.00 0.000000 -0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.217 %) Internal coordinates : 0.000 s ( 0.454 %) B/P matrices and projection : 0.007 s (51.797 %) Hessian update/contruction : 0.001 s ( 5.586 %) Making the step : 0.004 s (24.741 %) Converting the step to Cartesian: 0.000 s ( 3.412 %) Storing new data : 0.000 s ( 0.280 %) Checking convergence : 0.000 s ( 0.720 %) Final printing : 0.002 s (12.794 %) Total time : 0.014 s Time for energy+gradient : 102.903 s Time for complete geometry iter : 115.605 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.377589 2.543752 0.000008 C 11.045845 6.106534 -0.000001 C 8.692170 9.120509 -0.000003 C 5.559396 11.277896 -0.000036 C 1.906176 12.409184 -0.000038 C -1.897894 12.407460 -0.000036 C -5.549950 11.272433 -0.000023 C -8.680459 9.111780 -0.000001 C -11.031571 6.095827 0.000014 C -12.363283 2.532940 0.000037 C -12.374275 -2.536683 0.000034 C -11.044639 -6.122025 0.000038 C -8.707226 -9.122319 0.000012 C -5.556603 -11.289712 0.000001 C -1.920560 -12.406355 -0.000014 C 1.904069 -12.395592 -0.000011 C 5.536144 -11.264585 0.000003 C 8.688533 -9.099148 -0.000009 C 11.035908 -6.106323 0.000014 C 12.377895 -2.525534 0.000012 C 12.057373 3.767799 0.000007 C 12.572223 -1.275242 0.000011 C 11.607635 -4.954323 0.000013 C 9.566515 -8.188040 0.000001 C 6.663756 -10.646105 -0.000004 C 3.143582 -12.141530 -0.000005 C -0.640548 -12.531117 -0.000014 C -4.390644 -11.781084 -0.000010 C -7.727117 -9.955046 0.000013 C -10.373645 -7.194717 0.000017 C -12.052697 -3.781870 0.000038 C -12.561324 1.262188 0.000033 C -11.592560 4.961678 0.000031 C -9.570067 8.183051 -0.000005 C -6.658608 10.662614 -0.000013 C -3.158096 12.150807 -0.000038 C 0.647132 12.534713 -0.000041 C 4.375470 11.780180 -0.000027 C 7.727714 9.939565 -0.000033 C 10.361486 7.195408 0.000000 C 9.582558 8.192524 -0.000010 C 11.606990 4.972457 0.000007 C 12.574136 1.272774 0.000008 C 12.051859 -3.769555 0.000018 C 10.360104 -7.175999 -0.000002 C 7.706896 -9.930084 0.000001 C 4.371424 -11.758977 -0.000006 C 0.624757 -12.527330 -0.000004 C -3.161424 -12.159169 -0.000008 C -6.684583 -10.671895 -0.000008 C -9.582726 -8.208841 0.000029 C -11.612585 -4.968166 0.000032 C -12.565197 -1.285879 0.000032 C -12.042339 3.756794 0.000026 C -10.348182 7.185307 0.000012 C -7.716890 9.931873 -0.000020 C -4.366558 11.775963 -0.000018 C -0.638948 12.534021 -0.000040 C 3.166657 12.153886 -0.000040 C 6.668711 10.669266 -0.000024 C -12.628115 -0.001342 0.000035 C 12.638608 0.009107 0.000007 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.390253 4.806995 0.000016 1 C 6.0000 0 12.011 20.873622 11.539676 -0.000002 2 C 6.0000 0 12.011 16.425821 17.235263 -0.000006 3 C 6.0000 0 12.011 10.505735 21.312135 -0.000069 4 C 6.0000 0 12.011 3.602150 23.449960 -0.000071 5 C 6.0000 0 12.011 -3.586501 23.446702 -0.000068 6 C 6.0000 0 12.011 -10.487886 21.301810 -0.000043 7 C 6.0000 0 12.011 -16.403690 17.218768 -0.000003 8 C 6.0000 0 12.011 -20.846648 11.519443 0.000026 9 C 6.0000 0 12.011 -23.363219 4.786563 0.000069 10 C 6.0000 0 12.011 -23.383990 -4.793635 0.000065 11 C 6.0000 0 12.011 -20.871342 -11.568952 0.000072 12 C 6.0000 0 12.011 -16.454273 -17.238685 0.000022 13 C 6.0000 0 12.011 -10.500459 -21.334464 0.000001 14 C 6.0000 0 12.011 -3.629333 -23.444612 -0.000027 15 C 6.0000 0 12.011 3.598169 -23.424275 -0.000022 16 C 6.0000 0 12.011 10.461796 -21.286980 0.000005 17 C 6.0000 0 12.011 16.418947 -17.194898 -0.000016 18 C 6.0000 0 12.011 20.854843 -11.539279 0.000027 19 C 6.0000 0 12.011 23.390831 -4.772569 0.000023 20 C 6.0000 0 12.011 22.785133 7.120109 0.000012 21 C 6.0000 0 12.011 23.758059 -2.409859 0.000022 22 C 6.0000 0 12.011 21.935251 -9.362313 0.000024 23 C 6.0000 0 12.011 18.078093 -15.473154 0.000001 24 C 6.0000 0 12.011 12.592674 -20.118223 -0.000007 25 C 6.0000 0 12.011 5.940510 -22.944167 -0.000009 26 C 6.0000 0 12.011 -1.210460 -23.680379 -0.000027 27 C 6.0000 0 12.011 -8.297114 -22.263023 -0.000019 28 C 6.0000 0 12.011 -14.602135 -18.812310 0.000024 29 C 6.0000 0 12.011 -19.603348 -13.596044 0.000032 30 C 6.0000 0 12.011 -22.776296 -7.146698 0.000071 31 C 6.0000 0 12.011 -23.737463 2.385189 0.000062 32 C 6.0000 0 12.011 -21.906764 9.376212 0.000058 33 C 6.0000 0 12.011 -18.084806 15.463725 -0.000009 34 C 6.0000 0 12.011 -12.582946 20.149421 -0.000025 35 C 6.0000 0 12.011 -5.967936 22.961697 -0.000072 36 C 6.0000 0 12.011 1.222903 23.687174 -0.000078 37 C 6.0000 0 12.011 8.268440 22.261314 -0.000052 38 C 6.0000 0 12.011 14.603263 18.783056 -0.000063 39 C 6.0000 0 12.011 19.580371 13.597350 0.000001 40 C 6.0000 0 12.011 18.108410 15.481627 -0.000019 41 C 6.0000 0 12.011 21.934032 9.396582 0.000014 42 C 6.0000 0 12.011 23.761674 2.405194 0.000014 43 C 6.0000 0 12.011 22.774713 -7.123427 0.000034 44 C 6.0000 0 12.011 19.577758 -13.560674 -0.000004 45 C 6.0000 0 12.011 14.563923 -18.765140 0.000001 46 C 6.0000 0 12.011 8.260793 -22.221246 -0.000011 47 C 6.0000 0 12.011 1.180620 -23.673224 -0.000007 48 C 6.0000 0 12.011 -5.974226 -22.977499 -0.000015 49 C 6.0000 0 12.011 -12.632031 -20.166959 -0.000015 50 C 6.0000 0 12.011 -18.108727 -15.512461 0.000055 51 C 6.0000 0 12.011 -21.944605 -9.388472 0.000061 52 C 6.0000 0 12.011 -23.744780 -2.429959 0.000060 53 C 6.0000 0 12.011 -22.756722 7.099311 0.000050 54 C 6.0000 0 12.011 -19.555230 13.578262 0.000022 55 C 6.0000 0 12.011 -14.582809 18.768519 -0.000037 56 C 6.0000 0 12.011 -8.251599 22.253345 -0.000035 57 C 6.0000 0 12.011 -1.207437 23.685868 -0.000075 58 C 6.0000 0 12.011 5.984114 22.967515 -0.000076 59 C 6.0000 0 12.011 12.602037 20.161991 -0.000046 60 C 6.0000 0 12.011 -23.863679 -0.002537 0.000066 61 C 6.0000 0 12.011 23.883509 0.017209 0.000012 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.803544663877 0.00000000 0.00000000 C 2 1 0 3.824111711412 162.50839658 0.00000000 C 3 2 1 3.803760883349 162.54027928 0.00000000 C 4 3 2 3.824373244612 162.65285294 0.00000000 C 5 4 3 3.804070371591 162.76790875 0.00000000 C 6 5 4 3.824369211438 162.76117188 0.00000000 C 7 6 5 3.803748904892 162.65165777 0.00000000 C 8 7 6 3.824094396022 162.55164387 0.00000000 C 9 8 7 3.803632603492 162.55589362 0.00000000 C 10 9 8 5.069634341802 159.62982839 0.00000000 C 11 10 9 3.823952836819 159.52831282 0.00000000 C 12 11 10 3.803322229200 162.42669106 0.00000000 C 13 12 11 3.824135971266 162.44582486 0.00000000 C 14 13 12 3.803643170083 162.54686470 0.00000000 C 15 14 13 3.824644307114 162.76685570 0.00000000 C 16 15 14 3.804095952175 162.86492768 0.00000000 C 17 16 15 3.824483087082 162.81037320 0.00000000 C 18 17 16 3.803573155611 162.59422877 0.00000000 C 19 18 17 3.824000304394 162.43639220 0.00000000 C 1 2 3 1.265238902514 5.83512637 180.00088596 C 20 19 18 1.265303824646 168.28990986 0.00000000 C 19 18 17 1.286070533525 168.28647896 0.00000000 C 18 17 16 1.265294410281 168.42520423 0.00000000 C 17 16 15 1.286089569678 168.55214449 0.00000000 C 16 15 14 1.265283034839 168.57777512 0.00000000 C 15 14 13 1.286078138196 168.49509766 0.00000000 C 14 13 12 1.265270449599 168.32704549 0.00000000 C 13 12 11 1.286097742045 168.27285803 0.00000000 C 12 11 10 1.265266362771 168.32051154 0.00000000 C 11 10 9 1.286041904383 165.39515298 0.00000000 C 10 9 8 1.286091442108 168.36365205 0.00000000 C 9 8 7 1.265307423595 168.38008014 0.00000000 C 8 7 6 1.286056054740 168.38064124 0.00000000 C 7 6 5 1.265306462327 168.45177030 0.00000000 C 6 5 4 1.286070744603 168.51450567 0.00000000 C 5 4 3 1.265285401141 168.48752498 0.00000000 C 4 3 2 1.286067529158 168.43594721 0.00000000 C 3 2 1 1.265318214733 168.32630909 0.00000000 C 2 1 21 1.286077029000 168.34598134 180.00154065 C 40 2 21 1.265294486208 174.15313997 0.00000000 C 2 1 21 1.265311473865 5.83093912 0.00000000 C 1 2 3 1.286086105094 168.29531780 0.00000000 C 23 19 24 1.265309932296 174.15855390 0.00000000 C 19 18 17 1.265273894515 5.82426775 180.00229279 C 25 17 26 1.265238115348 174.27809340 0.00000000 C 17 16 15 1.265304998221 5.70360439 180.00106523 C 27 15 28 1.265311014624 174.26152146 0.00000000 C 15 14 13 1.265244643216 5.80582609 179.99945679 C 29 13 30 1.265207626453 174.16043728 0.00000000 C 13 12 11 1.265283211824 5.86304440 179.99749079 C 31 11 32 1.265304659687 174.12594382 0.00000000 C 11 10 9 1.265291055288 8.80283427 180.00198052 C 10 9 8 1.265236509294 5.80000732 180.00075889 C 34 8 35 1.265288765548 174.18225903 0.00000000 C 8 7 6 1.265313180398 5.78795642 180.00467517 C 36 6 37 1.265262452257 174.27849172 0.00000000 C 6 5 4 1.265291603778 5.71465855 180.00124961 C 38 4 39 1.265260956602 174.18982882 0.00000000 C 4 3 2 1.265310486587 5.80172611 180.00095690 C 32 10 54 1.265294310281 174.16781581 0.00000000 C 43 1 21 1.265310797121 174.12997000 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.187657752864 0.00000000 0.00000000 C 2 1 0 7.226523840090 162.50839658 0.00000000 C 3 2 1 7.188066348452 162.54027928 0.00000000 C 4 3 2 7.227018066213 162.65285294 0.00000000 C 5 4 3 7.188651196470 162.76790875 0.00000000 C 6 5 4 7.227010444618 162.76117188 0.00000000 C 7 6 5 7.188043712449 162.65165777 0.00000000 C 8 7 6 7.226491118745 162.55164387 0.00000000 C 9 8 7 7.187823934654 162.55589362 0.00000000 C 10 9 8 9.580220505128 159.62982839 0.00000000 C 11 10 9 7.226223610618 159.52831282 0.00000000 C 12 11 10 7.187237412243 162.42669106 0.00000000 C 13 12 11 7.226569684570 162.44582486 0.00000000 C 14 13 12 7.187843902617 162.54686470 0.00000000 C 15 14 13 7.227530300107 162.76685570 0.00000000 C 16 15 14 7.188699536769 162.86492768 0.00000000 C 17 16 15 7.227225638398 162.81037320 0.00000000 C 18 17 16 7.187711594440 162.59422877 0.00000000 C 19 18 17 7.226313311336 162.43639220 0.00000000 C 1 2 3 2.390955019734 5.83512637 180.00088596 C 20 19 18 2.391077704785 168.28990986 0.00000000 C 19 18 17 2.430321097269 168.28647896 0.00000000 C 18 17 16 2.391059914213 168.42520423 0.00000000 C 17 16 15 2.430357070384 168.55214449 0.00000000 C 16 15 14 2.391038417742 168.57777512 0.00000000 C 15 14 13 2.430335468015 168.49509766 0.00000000 C 14 13 12 2.391014635085 168.32704549 0.00000000 C 13 12 11 2.430372513920 168.27285803 0.00000000 C 12 11 10 2.391006912099 168.32051154 0.00000000 C 11 10 9 2.430266996031 165.39515298 0.00000000 C 10 9 8 2.430360608764 168.36365205 0.00000000 C 9 8 7 2.391084505812 168.38008014 0.00000000 C 8 7 6 2.430293736329 168.38064124 0.00000000 C 7 6 5 2.391082689279 168.45177030 0.00000000 C 6 5 4 2.430321496147 168.51450567 0.00000000 C 5 4 3 2.391042889405 168.48752498 0.00000000 C 4 3 2 2.430315419837 168.43594721 0.00000000 C 3 2 1 2.391104898108 168.32630909 0.00000000 C 2 1 21 2.430333371938 168.34598134 180.00154065 C 40 2 21 2.391060057693 174.15313997 0.00000000 C 2 1 21 2.391092159714 5.83093912 0.00000000 C 1 2 3 2.430350523268 168.29531780 0.00000000 C 23 19 24 2.391089246570 174.15855390 0.00000000 C 19 18 17 2.391021145034 5.82426775 180.00229279 C 25 17 26 2.390953532206 174.27809340 0.00000000 C 17 16 15 2.391079922519 5.70360439 180.00106523 C 27 15 28 2.391091291873 174.26152146 0.00000000 C 15 14 13 2.390965868089 5.80582609 179.99945679 C 29 13 30 2.390895916544 174.16043728 0.00000000 C 13 12 11 2.391038752195 5.86304440 179.99749079 C 31 11 32 2.391079282782 174.12594382 0.00000000 C 11 10 9 2.391053574194 8.80283427 180.00198052 C 10 9 8 2.390950497205 5.80000732 180.00075889 C 34 8 35 2.391049247214 174.18225903 0.00000000 C 8 7 6 2.391095384593 5.78795642 180.00467517 C 36 6 37 2.390999522300 174.27849172 0.00000000 C 6 5 4 2.391054610690 5.71465855 180.00124961 C 38 4 39 2.390996695922 174.18982882 0.00000000 C 4 3 2 2.391090294028 5.80172611 180.00095690 C 32 10 54 2.391059725240 174.16781581 0.00000000 C 43 1 21 2.391090880853 174.12997000 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 ... 69562 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 = 47.90 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= 3935.903448082823 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.549e-10 Time for diagonalization ... 0.185 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.033e-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 ... 0.441 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 ... 375888 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 (C62a.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 -2360.4000242141173658 0.00e+00 8.39e-05 2.80e-04 3.99e-03 0.700 1.8 Warning: op=0 Small HOMO/LUMO gap ( 0.027) - 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 -2360.4000871989001098 -6.30e-05 2.44e-04 8.70e-04 2.82e-03 3.4 *** Restarting incremental Fock matrix formation *** 3 -2360.4002373829198405 -1.50e-04 3.40e-05 1.69e-04 1.63e-05 1.5 4 -2360.4002371587330344 2.24e-07 1.18e-05 4.43e-05 5.32e-05 1.4 5 -2360.4002374071906161 -2.48e-07 8.44e-06 3.07e-05 3.04e-06 1.5 6 -2360.4002374626606979 -5.55e-08 2.36e-06 8.07e-06 3.62e-06 1.7 7 -2360.4002374825331572 -1.99e-08 4.67e-06 1.79e-05 2.89e-06 2.5 8 -2360.4002374701058216 1.24e-08 2.74e-06 7.27e-06 2.32e-06 1.8 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62a.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40023741703226 Eh -64229.75584 eV Components: Nuclear Repulsion : 3935.90344808282316 Eh 107101.37775 eV Electronic Energy : -6296.30368549985542 Eh -171331.13359 eV One Electron Energy: -10992.77777599523688 Eh -299128.69069 eV Two Electron Energy: 4696.47409049538146 Eh 127797.55710 eV Virial components: Potential Energy : -4711.04573087177596 Eh -128194.07160 eV Kinetic Energy : 2350.64549345474416 Eh 63964.31576 eV Virial Ratio : 2.00414981501441 DFT components: N(Alpha) : 186.000001017594 electrons N(Beta) : 186.000001017594 electrons N(Total) : 372.000002035187 electrons E(X) : -321.816494515746 Eh E(C) : -12.135495938179 Eh E(XC) : -333.951990453925 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.2427e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2669e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.7419e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8165e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3183e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.5278e-06 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: 66.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62a.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, -0.0001, -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 -0.023686700 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225346 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420698771376 ------------------------- -------------------- ************************************************************ * 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 : 0.000019246 0.000003981 0.000000000 2 C : 0.000017062 0.000009566 -0.000000000 3 C : 0.000013393 0.000014201 0.000000001 4 C : 0.000008449 0.000017456 -0.000000000 5 C : 0.000002886 0.000019051 -0.000000000 6 C : -0.000002905 0.000019056 -0.000000000 7 C : -0.000008468 0.000017449 -0.000000000 8 C : -0.000013395 0.000014177 0.000000000 9 C : -0.000017016 0.000009526 -0.000000000 10 C : -0.000019124 0.000003971 0.000000000 11 C : -0.000019189 -0.000003945 0.000000000 12 C : -0.000017164 -0.000009549 0.000000001 13 C : -0.000013451 -0.000014296 -0.000000000 14 C : -0.000008502 -0.000017565 0.000000000 15 C : -0.000002811 -0.000019058 -0.000000000 16 C : 0.000002895 -0.000018931 -0.000000000 17 C : 0.000008400 -0.000017289 0.000000000 18 C : 0.000013304 -0.000014207 -0.000000001 19 C : 0.000017131 -0.000009609 0.000000000 20 C : 0.000019254 -0.000004018 0.000000000 21 C : 0.000018690 0.000005930 0.000000000 22 C : 0.000019587 -0.000002008 0.000000000 23 C : 0.000018014 -0.000007836 0.000000000 24 C : 0.000014752 -0.000012815 -0.000000000 25 C : 0.000010091 -0.000016422 -0.000000000 26 C : 0.000004791 -0.000018548 0.000000000 27 C : -0.000000917 -0.000019194 -0.000000000 28 C : -0.000006624 -0.000018262 -0.000000000 29 C : -0.000011919 -0.000015544 0.000000000 30 C : -0.000016119 -0.000011297 -0.000000000 31 C : -0.000018728 -0.000005862 0.000000000 32 C : -0.000019448 0.000002037 0.000000000 33 C : -0.000017916 0.000007734 0.000000001 34 C : -0.000014758 0.000012777 -0.000000000 35 C : -0.000010232 0.000016530 0.000000000 36 C : -0.000004780 0.000018702 -0.000000000 37 C : 0.000000938 0.000019210 -0.000000000 38 C : 0.000006667 0.000018188 0.000000000 39 C : 0.000011828 0.000015454 -0.000000001 40 C : 0.000016018 0.000011230 0.000000000 41 C : 0.000014761 0.000012801 -0.000000000 42 C : 0.000017971 0.000007765 0.000000000 43 C : 0.000019577 0.000002022 -0.000000000 44 C : 0.000018745 -0.000005938 0.000000000 45 C : 0.000016000 -0.000011293 -0.000000000 46 C : 0.000011771 -0.000015388 0.000000000 47 C : 0.000006590 -0.000017998 -0.000000000 48 C : 0.000001028 -0.000019140 0.000000000 49 C : -0.000004764 -0.000018786 -0.000000000 50 C : -0.000010231 -0.000016645 -0.000000001 51 C : -0.000014872 -0.000012841 0.000000001 52 C : -0.000018031 -0.000007767 0.000000000 53 C : -0.000019506 -0.000001947 -0.000000000 54 C : -0.000018580 0.000005899 0.000000000 55 C : -0.000016004 0.000011201 0.000000000 56 C : -0.000011840 0.000015439 -0.000000001 57 C : -0.000006686 0.000018187 0.000000000 58 C : -0.000000956 0.000019206 -0.000000000 59 C : 0.000004761 0.000018704 -0.000000000 60 C : 0.000010217 0.000016542 0.000000000 61 C : -0.000019576 0.000000024 0.000000000 62 C : 0.000019695 -0.000000018 -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 ... 0.0001533528 RMS gradient ... 0.0000112444 MAX gradient ... 0.0000196953 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000015946 -0.000071687 0.000000124 2 C : -0.000034128 0.000070938 -0.000000536 3 C : 0.000085803 -0.000032821 0.000001933 4 C : -0.000086224 0.000018669 -0.000001027 5 C : 0.000080246 -0.000005597 0.000000363 6 C : -0.000097813 0.000006970 0.000000431 7 C : 0.000087158 0.000019963 -0.000000763 8 C : -0.000074176 -0.000040697 0.000001246 9 C : 0.000064973 0.000053149 -0.000000828 10 C : -0.000022781 -0.000079027 0.000000616 11 C : 0.000062946 -0.000069139 -0.000000053 12 C : 0.000025136 0.000084490 0.000001367 13 C : 0.000042593 -0.000059065 -0.000000971 14 C : -0.000076998 -0.000013207 0.000001134 15 C : 0.000033877 0.000060294 -0.000000264 16 C : -0.000089862 0.000004615 -0.000000775 17 C : 0.000087420 0.000023105 0.000000680 18 C : -0.000024236 -0.000045581 -0.000000871 19 C : 0.000062308 0.000049871 0.000000888 20 C : -0.000026813 -0.000091182 -0.000000321 21 C : -0.000005791 0.000071072 -0.000000218 22 C : 0.000017225 0.000093565 0.000000246 23 C : -0.000048885 -0.000075228 -0.000000484 24 C : 0.000053412 0.000034173 0.000000774 25 C : -0.000096541 -0.000037680 -0.000000616 26 C : 0.000090411 0.000006266 0.000000354 27 C : -0.000090745 -0.000013009 -0.000000543 28 C : 0.000078331 0.000022800 -0.000000676 29 C : -0.000071880 0.000042253 0.000001105 30 C : -0.000014120 -0.000094798 -0.000001861 31 C : -0.000063211 0.000064573 0.000000388 32 C : -0.000006688 0.000090562 -0.000000317 33 C : -0.000066082 -0.000057673 0.000001034 34 C : 0.000059709 0.000047628 -0.000000984 35 C : -0.000087137 -0.000024113 0.000000818 36 C : 0.000087735 -0.000003882 -0.000001158 37 C : -0.000082187 0.000008813 -0.000000195 38 C : 0.000078973 -0.000007376 0.000001152 39 C : -0.000091782 0.000023843 -0.000002015 40 C : 0.000055051 -0.000059859 0.000000496 41 C : -0.000068448 0.000047396 -0.000000967 42 C : 0.000017757 -0.000078669 0.000000453 43 C : 0.000004287 0.000101012 0.000000034 44 C : 0.000039679 0.000087170 0.000000423 45 C : -0.000068015 -0.000038731 -0.000000977 46 C : 0.000083464 0.000045878 0.000000755 47 C : -0.000088795 -0.000010200 -0.000000458 48 C : 0.000092263 0.000000490 0.000001058 49 C : -0.000065656 -0.000049208 0.000000559 50 C : 0.000081357 -0.000026487 -0.000001451 51 C : -0.000026721 0.000075187 0.000001544 52 C : 0.000032021 -0.000077732 -0.000000689 53 C : -0.000047805 0.000073038 -0.000000287 54 C : 0.000046196 0.000070025 -0.000000896 55 C : -0.000063651 -0.000046986 0.000000730 56 C : 0.000085107 0.000031234 -0.000001234 57 C : -0.000088412 -0.000005908 0.000001267 58 C : 0.000092121 -0.000006945 0.000000025 59 C : -0.000077409 0.000004002 -0.000000795 60 C : 0.000090359 -0.000018851 0.000001229 61 C : 0.000028931 -0.000086633 0.000000262 62 C : -0.000009802 -0.000105078 -0.000000260 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000415 0.0000000095 -0.0000159892 Norm of the Cartesian gradient ... 0.0006800076 RMS gradient ... 0.0000498606 MAX gradient ... 0.0001050777 ------- TIMINGS ------- Total SCF gradient time .... 1.330 sec Densities .... 0.042 sec ( 3.1%) One electron gradient .... 0.085 sec ( 6.4%) RI-J Coulomb gradient .... 0.404 sec ( 30.4%) XC gradient .... 0.674 sec ( 50.7%) 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 .... 201 Current Energy .... -2360.420698771 Eh Current gradient norm .... 0.000680008 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 .... 0.999869905 Lowest eigenvalues of augmented Hessian: -0.000002605 0.004256335 0.010236999 0.010414172 0.011172202 Length of the computed step .... 0.016131953 The final length of the internal step .... 0.016131953 Converting the step to Cartesian space: Initial RMS(Int)= 0.0011378602 Transforming coordinates: Iter 0: RMS(Cart)= 0.0042862431 RMS(Int)= 0.0011378283 done Storing new coordinates .... done The predicted energy change is .... -0.000001303 Previously predicted energy change .... -0.000001611 Actually observed energy change .... -0.000002363 Ratio of predicted to observed change .... 1.467352099 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000023633 0.0000050000 YES RMS gradient 0.0000268396 0.0001000000 YES MAX gradient 0.0000737969 0.0003000000 YES RMS step 0.0011378602 0.0020000000 YES MAX step 0.0094188956 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0050 Max(Angles) 0.07 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The gradient convergence is overachieved with reasonable convergence on the displacements Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 8,C 0) 23.6771 0.000005 -0.0009 23.6762 2. B(C 11,C 0) 24.9739 0.000001 -0.0002 24.9737 3. B(C 11,C 8) 12.2179 0.000012 -0.0014 12.2164 4. B(C 14,C 8) 20.6238 -0.000013 0.0024 20.6262 5. B(C 14,C 0) 20.6868 0.000011 -0.0020 20.6848 6. B(C 14,C 11) 11.0789 -0.000032 0.0050 11.0839 7. B(C 17,C 11) 19.9565 0.000002 -0.0006 19.9559 8. B(C 17,C 8) 24.8952 0.000010 -0.0015 24.8937 9. B(C 17,C 14) 11.1126 0.000028 -0.0046 11.1080 10. B(C 17,C 0) 12.2134 -0.000003 0.0005 12.2139 11. B(C 20,C 0) 1.2652 0.000036 -0.0003 1.2649 12. B(C 21,C 19) 1.2653 0.000053 -0.0003 1.2650 13. B(C 22,C 18) 1.2861 -0.000036 0.0003 1.2864 14. B(C 23,C 17) 1.2653 0.000028 -0.0003 1.2650 15. B(C 24,C 16) 1.2861 -0.000058 0.0003 1.2864 16. B(C 25,C 15) 1.2653 0.000034 -0.0003 1.2650 17. B(C 26,C 14) 1.2861 -0.000052 0.0003 1.2864 18. B(C 27,C 13) 1.2653 0.000054 -0.0003 1.2650 19. B(C 28,C 12) 1.2861 -0.000009 0.0003 1.2864 20. B(C 29,C 11) 1.2653 0.000059 -0.0003 1.2650 21. B(C 30,C 10) 1.2860 -0.000041 0.0003 1.2863 22. B(C 31,C 9) 1.2861 -0.000041 0.0003 1.2864 23. B(C 32,C 8) 1.2653 0.000040 -0.0003 1.2650 24. B(C 33,C 7) 1.2861 -0.000035 0.0003 1.2864 25. B(C 34,C 6) 1.2653 0.000047 -0.0003 1.2650 26. B(C 35,C 5) 1.2861 -0.000039 0.0003 1.2864 27. B(C 36,C 4) 1.2653 0.000047 -0.0003 1.2650 28. B(C 37,C 3) 1.2861 -0.000034 0.0003 1.2864 29. B(C 38,C 2) 1.2653 0.000052 -0.0003 1.2650 30. B(C 39,C 1) 1.2861 -0.000033 0.0003 1.2864 31. B(C 40,C 39) 1.2653 0.000048 -0.0003 1.2650 32. B(C 40,C 2) 1.2861 -0.000033 0.0003 1.2864 33. B(C 41,C 20) 1.2861 -0.000033 0.0003 1.2864 34. B(C 41,C 1) 1.2653 0.000046 -0.0003 1.2650 35. B(C 42,C 0) 1.2861 -0.000037 0.0003 1.2864 36. B(C 43,C 22) 1.2653 0.000053 -0.0003 1.2650 37. B(C 43,C 19) 1.2860 -0.000042 0.0003 1.2863 38. B(C 44,C 23) 1.2861 -0.000032 0.0003 1.2864 39. B(C 44,C 18) 1.2653 0.000039 -0.0003 1.2650 40. B(C 45,C 24) 1.2652 0.000044 -0.0003 1.2649 41. B(C 45,C 17) 1.2861 -0.000051 0.0003 1.2864 42. B(C 46,C 25) 1.2861 -0.000056 0.0003 1.2863 43. B(C 46,C 16) 1.2653 0.000031 -0.0003 1.2650 44. B(C 47,C 26) 1.2653 0.000037 -0.0003 1.2650 45. B(C 47,C 15) 1.2861 -0.000055 0.0003 1.2864 46. B(C 48,C 27) 1.2861 -0.000012 0.0003 1.2864 47. B(C 48,C 14) 1.2652 0.000041 -0.0003 1.2650 48. B(C 49,C 28) 1.2652 0.000074 -0.0003 1.2649 49. B(C 49,C 13) 1.2861 -0.000010 0.0003 1.2864 50. B(C 50,C 29) 1.2861 -0.000012 0.0003 1.2864 51. B(C 50,C 12) 1.2653 0.000063 -0.0003 1.2650 52. B(C 51,C 30) 1.2653 0.000040 -0.0003 1.2650 53. B(C 51,C 11) 1.2861 -0.000043 0.0003 1.2864 54. B(C 52,C 10) 1.2653 0.000040 -0.0003 1.2650 55. B(C 53,C 32) 1.2861 -0.000040 0.0003 1.2864 56. B(C 53,C 9) 1.2652 0.000041 -0.0003 1.2649 57. B(C 54,C 33) 1.2653 0.000040 -0.0003 1.2650 58. B(C 54,C 8) 1.2861 -0.000034 0.0003 1.2864 59. B(C 55,C 34) 1.2861 -0.000040 0.0003 1.2864 60. B(C 55,C 7) 1.2653 0.000047 -0.0003 1.2650 61. B(C 56,C 35) 1.2653 0.000045 -0.0003 1.2650 62. B(C 56,C 6) 1.2861 -0.000040 0.0003 1.2864 63. B(C 57,C 0) 16.4084 0.000003 -0.0007 16.4077 64. B(C 57,C 36) 1.2861 -0.000036 0.0003 1.2864 65. B(C 57,C 5) 1.2653 0.000057 -0.0003 1.2650 66. B(C 57,C 17) 23.5584 0.000003 -0.0005 23.5579 67. B(C 57,C 14) 24.9733 -0.000007 0.0011 24.9744 68. B(C 57,C 11) 21.3618 0.000005 -0.0005 21.3613 69. B(C 57,C 8) 12.2253 -0.000000 0.0001 12.2254 70. B(C 58,C 37) 1.2653 0.000042 -0.0003 1.2650 71. B(C 58,C 4) 1.2861 -0.000033 0.0003 1.2864 72. B(C 59,C 38) 1.2861 -0.000035 0.0003 1.2864 73. B(C 59,C 3) 1.2653 0.000051 -0.0003 1.2650 74. B(C 60,C 52) 1.2861 -0.000038 0.0003 1.2864 75. B(C 60,C 31) 1.2653 0.000049 -0.0003 1.2650 76. B(C 61,C 42) 1.2653 0.000063 -0.0003 1.2650 77. B(C 61,C 21) 1.2861 -0.000042 0.0003 1.2864 78. A(C 20,C 0,C 42) 174.13 0.000011 0.00 174.13 79. A(C 39,C 1,C 41) 174.18 -0.000001 0.00 174.18 80. A(C 38,C 2,C 40) 174.15 -0.000025 0.01 174.17 81. A(C 37,C 3,C 59) 174.24 0.000008 -0.01 174.23 82. A(C 36,C 4,C 58) 174.24 -0.000000 0.00 174.24 83. A(C 35,C 5,C 57) 174.23 -0.000009 0.01 174.24 84. A(C 34,C 6,C 56) 174.24 0.000007 -0.00 174.23 85. A(C 33,C 7,C 55) 174.17 -0.000015 0.01 174.18 86. A(C 32,C 8,C 54) 174.22 0.000032 -0.01 174.21 87. A(C 31,C 9,C 53) 174.16 -0.000008 0.01 174.17 88. A(C 30,C 10,C 52) 174.20 0.000036 -0.04 174.16 89. A(C 29,C 11,C 51) 174.18 0.000064 -0.06 174.12 90. A(C 28,C 12,C 50) 174.14 -0.000020 0.04 174.17 91. A(C 27,C 13,C 49) 174.14 -0.000049 0.07 174.21 92. A(C 26,C 14,C 48) 174.30 0.000044 -0.02 174.28 93. A(C 25,C 15,C 47) 174.30 0.000028 -0.06 174.24 94. A(C 24,C 16,C 46) 174.26 -0.000005 -0.03 174.23 95. A(C 23,C 17,C 45) 174.19 -0.000006 0.05 174.23 96. A(C 22,C 18,C 44) 174.11 -0.000025 0.02 174.13 97. A(C 21,C 19,C 43) 174.15 0.000004 -0.01 174.14 98. A(C 0,C 20,C 41) 174.16 -0.000006 0.01 174.17 99. A(C 19,C 21,C 61) 174.12 -0.000002 -0.01 174.12 100. A(C 18,C 22,C 43) 174.16 0.000001 0.00 174.16 101. A(C 17,C 23,C 44) 174.16 -0.000014 0.05 174.21 102. A(C 16,C 24,C 45) 174.28 0.000012 -0.01 174.27 103. A(C 15,C 25,C 46) 174.28 0.000005 -0.05 174.23 104. A(C 14,C 26,C 47) 174.26 0.000006 -0.03 174.23 105. A(C 13,C 27,C 48) 174.24 0.000013 0.03 174.27 106. A(C 12,C 28,C 49) 174.16 -0.000022 0.05 174.21 107. A(C 11,C 29,C 50) 174.08 -0.000040 0.01 174.09 108. A(C 10,C 30,C 51) 174.13 -0.000022 -0.01 174.12 109. A(C 9,C 31,C 60) 174.17 -0.000013 0.00 174.17 110. A(C 8,C 32,C 53) 174.15 -0.000023 0.02 174.18 111. A(C 7,C 33,C 54) 174.18 0.000004 0.00 174.18 112. A(C 6,C 34,C 55) 174.19 -0.000018 0.01 174.20 113. A(C 5,C 35,C 56) 174.28 0.000018 -0.01 174.27 114. A(C 4,C 36,C 57) 174.28 0.000001 0.00 174.28 115. A(C 3,C 37,C 58) 174.19 -0.000014 0.00 174.19 116. A(C 2,C 38,C 59) 174.23 0.000022 -0.02 174.21 117. A(C 1,C 39,C 40) 174.15 -0.000008 0.00 174.15 118. A(C 2,C 40,C 39) 174.18 0.000009 -0.01 174.17 119. A(C 1,C 41,C 20) 174.17 0.000015 -0.00 174.17 120. A(C 0,C 42,C 61) 174.13 -0.000006 0.00 174.13 121. A(C 19,C 43,C 22) 174.13 -0.000011 0.00 174.13 122. A(C 18,C 44,C 23) 174.18 0.000021 0.01 174.19 123. A(C 17,C 45,C 24) 174.22 -0.000015 0.02 174.24 124. A(C 16,C 46,C 25) 174.31 0.000024 -0.05 174.25 125. A(C 15,C 47,C 26) 174.29 0.000011 -0.04 174.25 126. A(C 14,C 48,C 27) 174.17 -0.000047 0.04 174.21 127. A(C 13,C 49,C 28) 174.20 -0.000008 0.05 174.24 128. A(C 12,C 50,C 29) 174.17 0.000008 0.01 174.18 129. A(C 11,C 51,C 30) 174.15 0.000019 -0.04 174.11 130. A(C 10,C 52,C 60) 174.13 -0.000021 -0.00 174.12 131. A(C 9,C 53,C 32) 174.22 0.000012 0.00 174.23 132. A(C 8,C 54,C 33) 174.15 -0.000012 0.01 174.16 133. A(C 7,C 55,C 34) 174.22 0.000017 -0.01 174.21 134. A(C 6,C 56,C 35) 174.18 -0.000017 0.01 174.19 135. A(C 5,C 57,C 36) 174.29 0.000013 -0.00 174.29 136. A(C 4,C 58,C 37) 174.27 0.000012 -0.01 174.26 137. A(C 3,C 59,C 38) 174.18 -0.000022 0.01 174.19 138. A(C 31,C 60,C 52) 174.17 0.000019 -0.02 174.15 139. A(C 21,C 61,C 42) 174.12 0.000009 -0.01 174.11 140. D(C 41,C 20,C 0,C 42) 0.00 -0.000000 0.00 0.00 141. D(C 61,C 21,C 19,C 43) -0.00 0.000000 -0.00 -0.00 142. D(C 43,C 22,C 18,C 44) 0.01 -0.000000 0.00 0.01 143. D(C 44,C 23,C 17,C 45) -0.01 -0.000000 0.00 -0.01 144. D(C 45,C 24,C 16,C 46) 0.01 0.000000 -0.00 0.01 145. D(C 46,C 25,C 15,C 47) -0.01 -0.000000 0.00 -0.01 146. D(C 47,C 26,C 14,C 48) 0.00 -0.000000 0.00 0.00 147. D(C 48,C 27,C 13,C 49) 0.01 0.000000 -0.00 0.01 148. D(C 49,C 28,C 12,C 50) -0.02 0.000000 -0.00 -0.02 149. D(C 50,C 29,C 11,C 51) 0.03 0.000000 -0.00 0.03 150. D(C 51,C 30,C 10,C 52) -0.00 -0.000000 0.00 -0.00 151. D(C 60,C 31,C 9,C 53) 0.01 0.000000 -0.00 0.01 152. D(C 53,C 32,C 8,C 54) -0.02 -0.000000 0.00 -0.02 153. D(C 54,C 33,C 7,C 55) 0.02 0.000000 0.00 0.02 154. D(C 55,C 34,C 6,C 56) -0.01 -0.000000 0.00 -0.01 155. D(C 56,C 35,C 5,C 57) 0.01 0.000000 0.00 0.01 156. D(C 57,C 36,C 4,C 58) 0.01 0.000000 -0.00 0.01 157. D(C 58,C 37,C 3,C 59) -0.02 -0.000000 0.00 -0.02 158. D(C 59,C 38,C 2,C 40) 0.03 0.000000 -0.00 0.03 159. D(C 40,C 39,C 1,C 41) -0.01 0.000000 -0.00 -0.01 160. D(C 2,C 40,C 39,C 1) 0.01 0.000000 -0.00 0.01 161. D(C 39,C 40,C 2,C 38) -0.02 -0.000000 -0.00 -0.02 162. D(C 1,C 41,C 20,C 0) -0.01 -0.000000 -0.00 -0.01 163. D(C 20,C 41,C 1,C 39) 0.01 0.000000 -0.00 0.01 164. D(C 61,C 42,C 0,C 20) -0.00 -0.000000 0.00 -0.00 165. D(C 19,C 43,C 22,C 18) -0.01 -0.000000 0.00 -0.01 166. D(C 22,C 43,C 19,C 21) 0.01 0.000000 -0.00 0.01 167. D(C 18,C 44,C 23,C 17) 0.01 -0.000000 0.00 0.01 168. D(C 23,C 44,C 18,C 22) -0.02 -0.000000 0.00 -0.02 169. D(C 17,C 45,C 24,C 16) -0.01 -0.000000 -0.00 -0.01 170. D(C 24,C 45,C 17,C 23) 0.01 0.000000 -0.00 0.01 171. D(C 16,C 46,C 25,C 15) 0.01 -0.000000 0.00 0.01 172. D(C 25,C 46,C 16,C 24) -0.01 -0.000000 0.00 -0.01 173. D(C 15,C 47,C 26,C 14) -0.01 -0.000000 0.00 -0.01 174. D(C 26,C 47,C 15,C 25) 0.01 0.000000 -0.00 0.01 175. D(C 14,C 48,C 27,C 13) -0.01 -0.000000 -0.00 -0.01 176. D(C 27,C 48,C 14,C 26) 0.01 0.000000 -0.00 0.01 177. D(C 13,C 49,C 28,C 12) 0.02 0.000000 -0.00 0.02 178. D(C 28,C 49,C 13,C 27) -0.02 -0.000000 0.00 -0.02 179. D(C 12,C 50,C 29,C 11) -0.03 -0.000000 0.00 -0.03 180. D(C 29,C 50,C 12,C 28) 0.02 0.000000 -0.00 0.02 181. D(C 11,C 51,C 30,C 10) 0.01 0.000000 -0.00 0.01 182. D(C 30,C 51,C 11,C 29) -0.02 -0.000000 0.00 -0.02 183. D(C 60,C 52,C 10,C 30) -0.00 -0.000000 0.00 -0.00 184. D(C 9,C 53,C 32,C 8) 0.02 0.000000 -0.00 0.02 185. D(C 32,C 53,C 9,C 31) -0.01 -0.000000 0.00 -0.01 186. D(C 8,C 54,C 33,C 7) -0.02 -0.000000 0.00 -0.01 187. D(C 33,C 54,C 8,C 32) 0.01 -0.000000 0.00 0.01 188. D(C 7,C 55,C 34,C 6) 0.02 0.000000 -0.00 0.02 189. D(C 34,C 55,C 7,C 33) -0.02 -0.000000 0.00 -0.02 190. D(C 6,C 56,C 35,C 5) -0.02 -0.000000 0.00 -0.02 191. D(C 35,C 56,C 6,C 34) 0.02 0.000000 0.00 0.02 192. D(C 5,C 57,C 36,C 4) -0.00 -0.000000 0.00 -0.00 193. D(C 36,C 57,C 5,C 35) -0.00 -0.000000 0.00 -0.00 194. D(C 4,C 58,C 37,C 3) 0.02 0.000000 -0.00 0.02 195. D(C 37,C 58,C 4,C 36) -0.01 0.000000 -0.00 -0.01 196. D(C 3,C 59,C 38,C 2) -0.03 -0.000000 -0.00 -0.03 197. D(C 38,C 59,C 3,C 37) 0.02 0.000000 -0.00 0.02 198. D(C 31,C 60,C 52,C 10) 0.00 0.000000 -0.00 0.00 199. D(C 52,C 60,C 31,C 9) -0.00 0.000000 -0.00 -0.00 200. D(C 21,C 61,C 42,C 0) -0.00 -0.000000 0.00 -0.00 201. D(C 42,C 61,C 21,C 19) 0.00 0.000000 -0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.229 %) Internal coordinates : 0.000 s ( 0.444 %) B/P matrices and projection : 0.007 s (50.621 %) Hessian update/contruction : 0.001 s ( 5.307 %) Making the step : 0.004 s (25.175 %) Converting the step to Cartesian: 0.001 s ( 4.273 %) Storing new data : 0.000 s ( 0.277 %) Checking convergence : 0.000 s ( 0.867 %) Final printing : 0.002 s (12.792 %) Total time : 0.014 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 12 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 12.376365 2.543773 -0.000013 C 11.045218 6.106464 -0.000013 C 8.691767 9.120975 0.000000 C 5.559458 11.278454 -0.000019 C 1.905890 12.409606 -0.000016 C -1.897883 12.407400 -0.000019 C -5.550215 11.272277 -0.000016 C -8.680407 9.111708 -0.000005 C -11.031893 6.095663 0.000001 C -12.364646 2.533426 0.000021 C -12.378076 -2.536118 0.000023 C -11.046059 -6.120777 0.000031 C -8.702780 -9.116209 0.000010 C -5.551076 -11.282923 0.000008 C -1.917619 -12.407562 -0.000000 C 1.907125 -12.404249 0.000005 C 5.538011 -11.271218 0.000017 C 8.686306 -9.099372 -0.000002 C 11.032486 -6.105870 0.000007 C 12.376208 -2.525424 -0.000008 C 12.056248 3.767524 -0.000013 C 12.570868 -1.275494 -0.000011 C 11.604819 -4.953846 -0.000000 C 9.563192 -8.187640 0.000004 C 6.664648 -10.650386 0.000009 C 3.146426 -12.150598 0.000012 C -0.637648 -12.535546 0.000001 C -4.386194 -11.776111 -0.000000 C -7.721484 -9.947986 0.000014 C -10.372869 -7.191754 0.000011 C -12.056038 -3.781492 0.000028 C -12.563453 1.262498 0.000018 C -11.592780 4.961799 0.000016 C -9.570236 8.182779 -0.000011 C -6.658572 10.662542 -0.000010 C -3.158395 12.150763 -0.000024 C 0.647133 12.534933 -0.000020 C 4.375225 11.780809 -0.000008 C 7.727739 9.940048 -0.000024 C 10.360873 7.195714 -0.000007 C 9.582322 8.192722 -0.000012 C 11.606044 4.972581 -0.000009 C 12.572978 1.272501 -0.000015 C 12.049482 -3.769574 0.000001 C 10.356832 -7.175272 -0.000004 C 7.705959 -9.932255 0.000011 C 4.374305 -11.767241 0.000010 C 0.627368 -12.534303 0.000013 C -3.157497 -12.156890 0.000004 C -6.678987 -10.664379 -0.000003 C -9.579737 -8.204526 0.000025 C -11.615468 -4.967301 0.000023 C -12.568551 -1.285544 0.000019 C -12.043201 3.756841 0.000011 C -10.348188 7.185296 0.000002 C -7.717159 9.931710 -0.000020 C -4.366533 11.775898 -0.000008 C -0.639255 12.534088 -0.000020 C 3.166711 12.154433 -0.000019 C 6.668444 10.669878 -0.000011 C -12.631024 -0.000696 0.000021 C 12.637469 0.009145 -0.000016 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 23.387940 4.807035 -0.000025 1 C 6.0000 0 12.011 20.872437 11.539545 -0.000025 2 C 6.0000 0 12.011 16.425060 17.236145 0.000000 3 C 6.0000 0 12.011 10.505853 21.313189 -0.000037 4 C 6.0000 0 12.011 3.601611 23.450757 -0.000031 5 C 6.0000 0 12.011 -3.586479 23.446589 -0.000036 6 C 6.0000 0 12.011 -10.488386 21.301517 -0.000030 7 C 6.0000 0 12.011 -16.403592 17.218633 -0.000009 8 C 6.0000 0 12.011 -20.847256 11.519135 0.000002 9 C 6.0000 0 12.011 -23.365795 4.787481 0.000040 10 C 6.0000 0 12.011 -23.391173 -4.792568 0.000043 11 C 6.0000 0 12.011 -20.874027 -11.566591 0.000058 12 C 6.0000 0 12.011 -16.445870 -17.227139 0.000020 13 C 6.0000 0 12.011 -10.490013 -21.321634 0.000016 14 C 6.0000 0 12.011 -3.623775 -23.446894 -0.000001 15 C 6.0000 0 12.011 3.603944 -23.440633 0.000010 16 C 6.0000 0 12.011 10.465324 -21.299515 0.000032 17 C 6.0000 0 12.011 16.414739 -17.195322 -0.000003 18 C 6.0000 0 12.011 20.848377 -11.538422 0.000013 19 C 6.0000 0 12.011 23.387644 -4.772360 -0.000015 20 C 6.0000 0 12.011 22.783006 7.119589 -0.000025 21 C 6.0000 0 12.011 23.755498 -2.410335 -0.000020 22 C 6.0000 0 12.011 21.929929 -9.361411 -0.000000 23 C 6.0000 0 12.011 18.071814 -15.472397 0.000007 24 C 6.0000 0 12.011 12.594359 -20.126313 0.000017 25 C 6.0000 0 12.011 5.945884 -22.961302 0.000022 26 C 6.0000 0 12.011 -1.204981 -23.688748 0.000002 27 C 6.0000 0 12.011 -8.288706 -22.253625 -0.000001 28 C 6.0000 0 12.011 -14.591491 -18.798968 0.000027 29 C 6.0000 0 12.011 -19.601882 -13.590446 0.000021 30 C 6.0000 0 12.011 -22.782610 -7.145984 0.000052 31 C 6.0000 0 12.011 -23.741486 2.385775 0.000035 32 C 6.0000 0 12.011 -21.907179 9.376442 0.000031 33 C 6.0000 0 12.011 -18.085125 15.463212 -0.000021 34 C 6.0000 0 12.011 -12.582877 20.149284 -0.000019 35 C 6.0000 0 12.011 -5.968501 22.961615 -0.000046 36 C 6.0000 0 12.011 1.222904 23.687591 -0.000038 37 C 6.0000 0 12.011 8.267978 22.262503 -0.000015 38 C 6.0000 0 12.011 14.603310 18.783969 -0.000046 39 C 6.0000 0 12.011 19.579213 13.597929 -0.000013 40 C 6.0000 0 12.011 18.107965 15.482000 -0.000022 41 C 6.0000 0 12.011 21.932244 9.396816 -0.000017 42 C 6.0000 0 12.011 23.759485 2.404679 -0.000029 43 C 6.0000 0 12.011 22.770222 -7.123462 0.000001 44 C 6.0000 0 12.011 19.571576 -13.559300 -0.000008 45 C 6.0000 0 12.011 14.562152 -18.769242 0.000020 46 C 6.0000 0 12.011 8.266239 -22.236863 0.000019 47 C 6.0000 0 12.011 1.185554 -23.686401 0.000024 48 C 6.0000 0 12.011 -5.966804 -22.973192 0.000008 49 C 6.0000 0 12.011 -12.621455 -20.152755 -0.000005 50 C 6.0000 0 12.011 -18.103079 -15.504307 0.000048 51 C 6.0000 0 12.011 -21.950053 -9.386839 0.000044 52 C 6.0000 0 12.011 -23.751120 -2.429326 0.000037 53 C 6.0000 0 12.011 -22.758352 7.099401 0.000021 54 C 6.0000 0 12.011 -19.555240 13.578241 0.000004 55 C 6.0000 0 12.011 -14.583318 18.768212 -0.000037 56 C 6.0000 0 12.011 -8.251551 22.253222 -0.000015 57 C 6.0000 0 12.011 -1.208017 23.685994 -0.000038 58 C 6.0000 0 12.011 5.984217 22.968550 -0.000036 59 C 6.0000 0 12.011 12.601533 20.163148 -0.000020 60 C 6.0000 0 12.011 -23.869176 -0.001315 0.000040 61 C 6.0000 0 12.011 23.881355 0.017282 -0.000031 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.803250949201 0.00000000 0.00000000 C 2 1 0 3.824396078370 162.50804993 0.00000000 C 3 2 1 3.803429816536 162.53779170 0.00000000 C 4 3 2 3.824664828692 162.64425919 0.00000000 C 5 4 3 3.803774076999 162.76413614 0.00000000 C 6 5 4 3.824660969927 162.76829386 0.00000000 C 7 6 5 3.803441075347 162.65012362 0.00000000 C 8 7 6 3.824396601852 162.55688503 0.00000000 C 9 8 7 3.803388757245 162.57044055 0.00000000 C 10 9 8 5.069561622838 159.63926669 0.00000000 C 11 10 9 3.824139831487 159.46375562 0.00000000 C 12 11 10 3.803101063527 162.34894980 0.00000000 C 13 12 11 3.824641455469 162.54301205 0.00000000 C 14 13 12 3.803527541713 162.69101358 0.00000000 C 15 14 13 3.824745982939 162.75185070 0.00000000 C 16 15 14 3.803562743081 162.71892219 0.00000000 C 17 16 15 3.824744789151 162.73092663 0.00000000 C 18 17 16 3.803369217459 162.68763380 0.00000000 C 19 18 17 3.824288465880 162.48299835 0.00000000 C 1 2 3 1.264927093710 5.82811428 180.00075736 C 20 19 18 1.264997216183 168.28109849 0.00000000 C 19 18 17 1.286361393751 168.33062024 0.00000000 C 18 17 16 1.264984592553 168.48367951 0.00000000 C 17 16 15 1.286367958906 168.47381005 0.00000000 C 16 15 14 1.264992518378 168.48251491 0.00000000 C 15 14 13 1.286353552525 168.51148638 0.00000000 C 14 13 12 1.264983879796 168.43935769 0.00000000 C 13 12 11 1.286387211150 168.32115721 0.00000000 C 12 11 10 1.264981647903 168.23201456 0.00000000 C 11 10 9 1.286337569474 165.34984623 0.00000000 C 10 9 8 1.286383723999 168.37802943 0.00000000 C 9 8 7 1.265006571240 168.37808027 0.00000000 C 8 7 6 1.286352811050 168.38323623 0.00000000 C 7 6 5 1.265002795943 168.44861779 0.00000000 C 6 5 4 1.286371801408 168.52523071 0.00000000 C 5 4 3 1.264980918194 168.48323057 0.00000000 C 4 3 2 1.286377501534 168.42844230 0.00000000 C 3 2 1 1.265002654322 168.33182573 0.00000000 C 2 1 21 1.286387541149 168.34750990 180.00149239 C 40 2 21 1.264976509664 174.15409696 0.00000000 C 2 1 21 1.264996808581 5.82982130 0.00000000 C 1 2 3 1.286386446284 168.30417030 0.00000000 C 23 19 24 1.265000405611 174.16139533 0.00000000 C 19 18 17 1.264962257316 5.80291969 180.00243294 C 25 17 26 1.264927475397 174.26515899 0.00000000 C 17 16 15 1.265010053207 5.75514119 180.00109418 C 27 15 28 1.265016860322 174.23373431 0.00000000 C 15 14 13 1.264963752178 5.76879543 179.99943596 C 29 13 30 1.264919340845 174.21077746 0.00000000 C 13 12 11 1.264998223754 5.85223628 179.99767663 C 31 11 32 1.265008749337 174.11656482 0.00000000 C 11 10 9 1.264996556704 8.81197089 180.00175654 C 10 9 8 1.264939383300 5.79115470 180.00080732 C 34 8 35 1.264983212428 174.18275298 0.00000000 C 8 7 6 1.265009752130 5.79256588 180.00462129 C 36 6 37 1.264959224998 174.26973527 0.00000000 C 6 5 4 1.264988213562 5.71454908 180.00126852 C 38 4 39 1.264951226775 174.19267674 0.00000000 C 4 3 2 1.264996090287 5.80181860 180.00070203 C 32 10 54 1.264999325070 174.17139763 0.00000000 C 43 1 21 1.265000562082 174.13060233 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.187102712566 0.00000000 0.00000000 C 2 1 0 7.227061215762 162.50804993 0.00000000 C 3 2 1 7.187440722844 162.53779170 0.00000000 C 4 3 2 7.227569080268 162.64425919 0.00000000 C 5 4 3 7.188091280838 162.76413614 0.00000000 C 6 5 4 7.227561788260 162.76829386 0.00000000 C 7 6 5 7.187461998913 162.65012362 0.00000000 C 8 7 6 7.227062205000 162.55688503 0.00000000 C 9 8 7 7.187363132029 162.57044055 0.00000000 C 10 9 8 9.580083086201 159.63926669 0.00000000 C 11 10 9 7.226576979331 159.46375562 0.00000000 C 12 11 10 7.186819469691 162.34894980 0.00000000 C 13 12 11 7.227524911278 162.54301205 0.00000000 C 14 13 12 7.187625396664 162.69101358 0.00000000 C 15 14 13 7.227722439570 162.75185070 0.00000000 C 16 15 14 7.187691917609 162.71892219 0.00000000 C 17 16 15 7.227720183638 162.73092663 0.00000000 C 18 17 16 7.187326207185 162.68763380 0.00000000 C 19 18 17 7.226857857628 162.48299835 0.00000000 C 1 2 3 2.390365786490 5.82811428 180.00075736 C 20 19 18 2.390498298758 168.28109849 0.00000000 C 19 18 17 2.430870743438 168.33062024 0.00000000 C 18 17 16 2.390474443555 168.48367951 0.00000000 C 17 16 15 2.430883149783 168.47381005 0.00000000 C 16 15 14 2.390489421193 168.48251491 0.00000000 C 15 14 13 2.430855925669 168.51148638 0.00000000 C 14 13 12 2.390473096640 168.43935769 0.00000000 C 13 12 11 2.430919531253 168.32115721 0.00000000 C 12 11 10 2.390468878974 168.23201456 0.00000000 C 11 10 9 2.430825722081 165.34984623 0.00000000 C 10 9 8 2.430912941491 168.37802943 0.00000000 C 9 8 7 2.390515977255 168.37808027 0.00000000 C 8 7 6 2.430854524484 168.38323623 0.00000000 C 7 6 5 2.390508842977 168.44861779 0.00000000 C 6 5 4 2.430890411060 168.52523071 0.00000000 C 5 4 3 2.390467500023 168.48323057 0.00000000 C 4 3 2 2.430901182737 168.42844230 0.00000000 C 3 2 1 2.390508575352 168.33182573 0.00000000 C 2 1 21 2.430920154860 168.34750990 180.00149239 C 40 2 21 2.390459169109 174.15409696 0.00000000 C 2 1 21 2.390497528502 5.82982130 0.00000000 C 1 2 3 2.430918085865 168.30417030 0.00000000 C 23 19 24 2.390504325905 174.16139533 0.00000000 C 19 18 17 2.390432236074 5.80291969 180.00243294 C 25 17 26 2.390366507773 174.26515899 0.00000000 C 17 16 15 2.390522557218 5.75514119 180.00109418 C 27 15 28 2.390535420802 174.23373431 0.00000000 C 15 14 13 2.390435060953 5.76879543 179.99943596 C 29 13 30 2.390351135698 174.21077746 0.00000000 C 13 12 11 2.390500202791 5.85223628 179.99767663 C 31 11 32 2.390520093261 174.11656482 0.00000000 C 11 10 9 2.390497052525 8.81197089 180.00175654 C 10 9 8 2.390389010448 5.79115470 180.00080732 C 34 8 35 2.390471835497 174.18275298 0.00000000 C 8 7 6 2.390521988266 5.79256588 180.00462129 C 36 6 37 2.390426505824 174.26973527 0.00000000 C 6 5 4 2.390481286270 5.71454908 180.00126852 C 38 4 39 2.390411391372 174.19267674 0.00000000 C 4 3 2 2.390496171123 5.80181860 180.00070203 C 32 10 54 2.390502283978 174.17139763 0.00000000 C 43 1 21 2.390504621592 174.13060233 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 ... 69564 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 = 47.90 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= 3935.915206428840 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.632e-10 Time for diagonalization ... 0.178 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.032e-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 ... 0.425 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 ... 375893 Total number of batches ... 5890 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.5 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 * ************************************************************ ------------------------------------------------------------------------------- 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 .... C62a Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 372 Basis Dimension Dim .... 1178 Nuclear Repulsion ENuc .... 3935.9152064288 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: C62a.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 ( 1.8 sec) ------------------ **** ENERGY FILE WAS UPDATED (C62a.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 * ************************************************************ ------------------------------------------------------------------------------------------- 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 -2360.4000897533073839 0.00e+00 3.98e-04 8.06e-04 1.82e-04 2.5 *** Restarting incremental Fock matrix formation *** 2 -2360.4002332320055757 -1.43e-04 1.18e-04 2.37e-04 1.82e-04 1.5 3 -2360.4002374744900408 -4.24e-06 1.14e-04 2.47e-04 6.62e-05 1.4 4 -2360.4002362131036534 1.26e-06 3.84e-05 1.25e-04 1.45e-04 1.9 5 -2360.4002388118829003 -2.60e-06 1.64e-05 5.45e-05 2.81e-05 1.6 6 -2360.4002389420425061 -1.30e-07 3.11e-05 8.85e-05 1.83e-05 1.7 7 -2360.4002388963822341 4.57e-08 1.60e-05 5.29e-05 2.53e-05 2.0 8 -2360.4002390296559497 -1.33e-07 8.40e-06 3.61e-05 4.84e-06 1.8 9 -2360.4002389830397988 4.66e-08 5.15e-06 2.25e-05 9.84e-06 1.9 10 -2360.4002390092332462 -2.62e-08 4.16e-06 1.08e-05 1.40e-06 2.5 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C62a.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2360.40023901317954 Eh -64229.75588 eV Components: Nuclear Repulsion : 3935.91520642883961 Eh 107101.69771 eV Electronic Energy : -6296.31544544201915 Eh -171331.45359 eV One Electron Energy: -10992.80289322860699 Eh -299129.37417 eV Two Electron Energy: 4696.48744778658784 Eh 127797.92058 eV Virial components: Potential Energy : -4711.04923856118876 Eh -128194.16705 eV Kinetic Energy : 2350.64899954800876 Eh 63964.41117 eV Virial Ratio : 2.00414831796114 DFT components: N(Alpha) : 186.000001101694 electrons N(Beta) : 186.000001101694 electrons N(Total) : 372.000002203388 electrons E(X) : -321.817361536817 Eh E(C) : -12.135458296905 Eh E(XC) : -333.952819833721 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.6193e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0770e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.1589e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2101e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3965e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6353e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.105104 -274.9739 1 2.0000 -10.105098 -274.9737 2 2.0000 -10.105085 -274.9733 3 2.0000 -10.105082 -274.9733 4 2.0000 -10.105065 -274.9728 5 2.0000 -10.105055 -274.9725 6 2.0000 -10.105050 -274.9724 7 2.0000 -10.105013 -274.9714 8 2.0000 -10.105009 -274.9713 9 2.0000 -10.104958 -274.9699 10 2.0000 -10.104957 -274.9699 11 2.0000 -10.104893 -274.9681 12 2.0000 -10.104893 -274.9681 13 2.0000 -10.104819 -274.9661 14 2.0000 -10.104816 -274.9660 15 2.0000 -10.104734 -274.9638 16 2.0000 -10.104731 -274.9637 17 2.0000 -10.104640 -274.9612 18 2.0000 -10.104639 -274.9612 19 2.0000 -10.104540 -274.9585 20 2.0000 -10.104538 -274.9585 21 2.0000 -10.104432 -274.9556 22 2.0000 -10.104432 -274.9556 23 2.0000 -10.104322 -274.9526 24 2.0000 -10.104321 -274.9526 25 2.0000 -10.104211 -274.9496 26 2.0000 -10.104207 -274.9495 27 2.0000 -10.104100 -274.9465 28 2.0000 -10.104099 -274.9465 29 2.0000 -10.104014 -274.9442 30 2.0000 -10.104011 -274.9441 31 2.0000 -10.103755 -274.9371 32 2.0000 -10.103752 -274.9371 33 2.0000 -10.103667 -274.9348 34 2.0000 -10.103666 -274.9347 35 2.0000 -10.103560 -274.9318 36 2.0000 -10.103556 -274.9317 37 2.0000 -10.103446 -274.9287 38 2.0000 -10.103444 -274.9287 39 2.0000 -10.103334 -274.9257 40 2.0000 -10.103334 -274.9257 41 2.0000 -10.103228 -274.9228 42 2.0000 -10.103226 -274.9228 43 2.0000 -10.103127 -274.9201 44 2.0000 -10.103126 -274.9200 45 2.0000 -10.103036 -274.9176 46 2.0000 -10.103033 -274.9175 47 2.0000 -10.102953 -274.9153 48 2.0000 -10.102951 -274.9153 49 2.0000 -10.102881 -274.9134 50 2.0000 -10.102880 -274.9133 51 2.0000 -10.102821 -274.9117 52 2.0000 -10.102819 -274.9117 53 2.0000 -10.102772 -274.9104 54 2.0000 -10.102768 -274.9103 55 2.0000 -10.102734 -274.9094 56 2.0000 -10.102729 -274.9092 57 2.0000 -10.102705 -274.9086 58 2.0000 -10.102702 -274.9085 59 2.0000 -10.102690 -274.9082 60 2.0000 -10.102685 -274.9080 61 2.0000 -10.102680 -274.9079 62 2.0000 -0.837682 -22.7945 63 2.0000 -0.837154 -22.7801 64 2.0000 -0.837139 -22.7797 65 2.0000 -0.835517 -22.7356 66 2.0000 -0.835515 -22.7355 67 2.0000 -0.832807 -22.6618 68 2.0000 -0.832802 -22.6617 69 2.0000 -0.829024 -22.5589 70 2.0000 -0.829023 -22.5589 71 2.0000 -0.824191 -22.4274 72 2.0000 -0.824187 -22.4273 73 2.0000 -0.818323 -22.2677 74 2.0000 -0.818321 -22.2676 75 2.0000 -0.811447 -22.0806 76 2.0000 -0.811446 -22.0806 77 2.0000 -0.803597 -21.8670 78 2.0000 -0.803593 -21.8669 79 2.0000 -0.794803 -21.6277 80 2.0000 -0.794802 -21.6277 81 2.0000 -0.785113 -21.3640 82 2.0000 -0.785112 -21.3640 83 2.0000 -0.774573 -21.0772 84 2.0000 -0.774572 -21.0772 85 2.0000 -0.763240 -20.7688 86 2.0000 -0.763238 -20.7688 87 2.0000 -0.751181 -20.4407 88 2.0000 -0.751177 -20.4406 89 2.0000 -0.738477 -20.0950 90 2.0000 -0.738476 -20.0950 91 2.0000 -0.725343 -19.7376 92 2.0000 -0.725341 -19.7375 93 2.0000 -0.710928 -19.3453 94 2.0000 -0.710927 -19.3453 95 2.0000 -0.696900 -18.9636 96 2.0000 -0.696899 -18.9636 97 2.0000 -0.682436 -18.5700 98 2.0000 -0.682430 -18.5699 99 2.0000 -0.667788 -18.1714 100 2.0000 -0.667785 -18.1714 101 2.0000 -0.653120 -17.7723 102 2.0000 -0.653119 -17.7723 103 2.0000 -0.638596 -17.3771 104 2.0000 -0.638595 -17.3771 105 2.0000 -0.624398 -16.9907 106 2.0000 -0.624397 -16.9907 107 2.0000 -0.610727 -16.6187 108 2.0000 -0.610723 -16.6186 109 2.0000 -0.597798 -16.2669 110 2.0000 -0.597797 -16.2669 111 2.0000 -0.585854 -15.9419 112 2.0000 -0.585852 -15.9418 113 2.0000 -0.575143 -15.6504 114 2.0000 -0.575142 -15.6504 115 2.0000 -0.565921 -15.3995 116 2.0000 -0.565919 -15.3994 117 2.0000 -0.558435 -15.1958 118 2.0000 -0.558429 -15.1956 119 2.0000 -0.552902 -15.0452 120 2.0000 -0.552900 -15.0452 121 2.0000 -0.549507 -14.9529 122 2.0000 -0.549501 -14.9527 123 2.0000 -0.548358 -14.9216 124 2.0000 -0.403445 -10.9783 125 2.0000 -0.403391 -10.9768 126 2.0000 -0.402570 -10.9545 127 2.0000 -0.402561 -10.9542 128 2.0000 -0.402517 -10.9530 129 2.0000 -0.402509 -10.9528 130 2.0000 -0.399923 -10.8825 131 2.0000 -0.399922 -10.8824 132 2.0000 -0.399878 -10.8812 133 2.0000 -0.399877 -10.8812 134 2.0000 -0.395520 -10.7626 135 2.0000 -0.395516 -10.7625 136 2.0000 -0.395488 -10.7618 137 2.0000 -0.395483 -10.7617 138 2.0000 -0.389351 -10.5948 139 2.0000 -0.389349 -10.5947 140 2.0000 -0.389337 -10.5944 141 2.0000 -0.389335 -10.5944 142 2.0000 -0.381430 -10.3792 143 2.0000 -0.381428 -10.3792 144 2.0000 -0.381420 -10.3790 145 2.0000 -0.381418 -10.3789 146 2.0000 -0.371766 -10.1163 147 2.0000 -0.371763 -10.1162 148 2.0000 -0.371727 -10.1152 149 2.0000 -0.371725 -10.1152 150 2.0000 -0.360347 -9.8055 151 2.0000 -0.360346 -9.8055 152 2.0000 -0.360275 -9.8036 153 2.0000 -0.360274 -9.8035 154 2.0000 -0.347181 -9.4473 155 2.0000 -0.347176 -9.4471 156 2.0000 -0.347071 -9.4443 157 2.0000 -0.347065 -9.4441 158 2.0000 -0.332269 -9.0415 159 2.0000 -0.332268 -9.0415 160 2.0000 -0.332117 -9.0374 161 2.0000 -0.332116 -9.0373 162 2.0000 -0.315626 -8.5886 163 2.0000 -0.315624 -8.5886 164 2.0000 -0.315432 -8.5833 165 2.0000 -0.315429 -8.5833 166 2.0000 -0.297264 -8.0890 167 2.0000 -0.297264 -8.0890 168 2.0000 -0.297027 -8.0825 169 2.0000 -0.297027 -8.0825 170 2.0000 -0.277205 -7.5431 171 2.0000 -0.277202 -7.5430 172 2.0000 -0.276931 -7.5357 173 2.0000 -0.276928 -7.5356 174 2.0000 -0.255475 -6.9518 175 2.0000 -0.255469 -6.9517 176 2.0000 -0.255174 -6.9436 177 2.0000 -0.255168 -6.9435 178 2.0000 -0.232125 -6.3164 179 2.0000 -0.232125 -6.3164 180 2.0000 -0.231816 -6.3080 181 2.0000 -0.231814 -6.3080 182 2.0000 -0.207458 -5.6452 183 2.0000 -0.207457 -5.6452 184 2.0000 -0.207170 -5.6374 185 2.0000 -0.207167 -5.6373 186 0.0000 -0.179624 -4.8878 187 0.0000 -0.179621 -4.8877 188 0.0000 -0.179396 -4.8816 189 0.0000 -0.179395 -4.8816 190 0.0000 -0.151816 -4.1311 191 0.0000 -0.151815 -4.1311 192 0.0000 -0.151722 -4.1286 193 0.0000 -0.151718 -4.1285 194 0.0000 -0.122353 -3.3294 195 0.0000 -0.122341 -3.3291 196 0.0000 -0.122217 -3.3257 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.000063 1 C : 0.000268 2 C : -0.000277 3 C : 0.000484 4 C : -0.000211 5 C : -0.000427 6 C : 0.000534 7 C : -0.000323 8 C : 0.000630 9 C : -0.000261 10 C : 0.000236 11 C : 0.000308 12 C : -0.000247 13 C : -0.000383 14 C : 0.000521 15 C : -0.000115 16 C : -0.000191 17 C : 0.000122 18 C : -0.000198 19 C : 0.000102 20 C : 0.000114 21 C : 0.000046 22 C : 0.000288 23 C : -0.000036 24 C : 0.000167 25 C : -0.000114 26 C : -0.000489 27 C : 0.000590 28 C : -0.000013 29 C : -0.000495 30 C : -0.000192 31 C : 0.000125 32 C : -0.000593 33 C : 0.000406 34 C : -0.000422 35 C : 0.000484 36 C : -0.000094 37 C : -0.000426 38 C : 0.000338 39 C : -0.000263 40 C : 0.000268 41 C : -0.000230 42 C : 0.000116 43 C : -0.000190 44 C : 0.000079 45 C : -0.000244 46 C : 0.000184 47 C : 0.000254 48 C : -0.000647 49 C : 0.000227 50 C : 0.000570 51 C : -0.000026 52 C : -0.000174 53 C : 0.000407 54 C : -0.000530 55 C : 0.000364 56 C : -0.000517 57 C : 0.000128 58 C : 0.000301 59 C : -0.000410 60 C : 0.000136 61 C : 0.000003 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.425588 s : 3.425588 pz : 0.985715 p : 2.532822 px : 0.968285 py : 0.578822 dz2 : 0.003282 d : 0.041652 dxz : 0.000631 dyz : 0.013631 dx2y2 : 0.010593 dxy : 0.013515 1 C s : 3.425627 s : 3.425627 pz : 0.985760 p : 2.532454 px : 0.884204 py : 0.662490 dz2 : 0.003282 d : 0.041651 dxz : 0.003405 dyz : 0.010856 dx2y2 : 0.013004 dxy : 0.011103 2 C s : 3.426089 s : 3.426089 pz : 0.985730 p : 2.532537 px : 0.760939 py : 0.785868 dz2 : 0.003282 d : 0.041651 dxz : 0.007576 dyz : 0.006685 dx2y2 : 0.014217 dxy : 0.009891 3 C s : 3.425919 s : 3.425919 pz : 0.985768 p : 2.531945 px : 0.641318 py : 0.904859 dz2 : 0.003283 d : 0.041652 dxz : 0.011509 dyz : 0.002752 dx2y2 : 0.012605 dxy : 0.011503 4 C s : 3.426914 s : 3.426914 pz : 0.985721 p : 2.531645 px : 0.569793 py : 0.976131 dz2 : 0.003283 d : 0.041652 dxz : 0.013914 dyz : 0.000346 dx2y2 : 0.010225 dxy : 0.013884 5 C s : 3.427093 s : 3.427093 pz : 0.985715 p : 2.531681 px : 0.569963 py : 0.976003 dz2 : 0.003283 d : 0.041652 dxz : 0.013910 dyz : 0.000351 dx2y2 : 0.010230 dxy : 0.013878 6 C s : 3.425894 s : 3.425894 pz : 0.985773 p : 2.531920 px : 0.641650 py : 0.904497 dz2 : 0.003283 d : 0.041652 dxz : 0.011497 dyz : 0.002764 dx2y2 : 0.012615 dxy : 0.011495 7 C s : 3.426236 s : 3.426236 pz : 0.985725 p : 2.532436 px : 0.761244 py : 0.785468 dz2 : 0.003282 d : 0.041651 dxz : 0.007564 dyz : 0.006697 dx2y2 : 0.014218 dxy : 0.009890 8 C s : 3.425639 s : 3.425639 pz : 0.985769 p : 2.532079 px : 0.884195 py : 0.662115 dz2 : 0.003283 d : 0.041652 dxz : 0.003402 dyz : 0.010859 dx2y2 : 0.013003 dxy : 0.011105 9 C s : 3.426205 s : 3.426205 pz : 0.985716 p : 2.532403 px : 0.968062 py : 0.578625 dz2 : 0.003282 d : 0.041653 dxz : 0.000639 dyz : 0.013623 dx2y2 : 0.010602 dxy : 0.013506 10 C s : 3.425518 s : 3.425518 pz : 0.985746 p : 2.532596 px : 0.968413 py : 0.578437 dz2 : 0.003282 d : 0.041651 dxz : 0.000603 dyz : 0.013659 dx2y2 : 0.010514 dxy : 0.013594 11 C s : 3.424878 s : 3.424878 pz : 0.985762 p : 2.533162 px : 0.884908 py : 0.662492 dz2 : 0.003282 d : 0.041651 dxz : 0.003432 dyz : 0.010829 dx2y2 : 0.013079 dxy : 0.011029 12 C s : 3.426203 s : 3.426203 pz : 0.985714 p : 2.532394 px : 0.759802 py : 0.786878 dz2 : 0.003282 d : 0.041650 dxz : 0.007558 dyz : 0.006702 dx2y2 : 0.014226 dxy : 0.009882 13 C s : 3.426750 s : 3.426750 pz : 0.985702 p : 2.531981 px : 0.641689 py : 0.904590 dz2 : 0.003283 d : 0.041652 dxz : 0.011541 dyz : 0.002719 dx2y2 : 0.012518 dxy : 0.011591 14 C s : 3.426465 s : 3.426465 pz : 0.985769 p : 2.531359 px : 0.569314 py : 0.976276 dz2 : 0.003283 d : 0.041655 dxz : 0.013905 dyz : 0.000356 dx2y2 : 0.010273 dxy : 0.013838 15 C s : 3.426641 s : 3.426641 pz : 0.985728 p : 2.531821 px : 0.570029 py : 0.976064 dz2 : 0.003283 d : 0.041653 dxz : 0.013895 dyz : 0.000366 dx2y2 : 0.010283 dxy : 0.013826 16 C s : 3.426748 s : 3.426748 pz : 0.985710 p : 2.531791 px : 0.642217 py : 0.903864 dz2 : 0.003283 d : 0.041652 dxz : 0.011516 dyz : 0.002744 dx2y2 : 0.012537 dxy : 0.011571 17 C s : 3.426435 s : 3.426435 pz : 0.985744 p : 2.531791 px : 0.759732 py : 0.786315 dz2 : 0.003283 d : 0.041652 dxz : 0.007550 dyz : 0.006711 dx2y2 : 0.014228 dxy : 0.009881 18 C s : 3.425657 s : 3.425657 pz : 0.985721 p : 2.532889 px : 0.884103 py : 0.663065 dz2 : 0.003282 d : 0.041653 dxz : 0.003462 dyz : 0.010800 dx2y2 : 0.013098 dxy : 0.011010 19 C s : 3.425396 s : 3.425396 pz : 0.985743 p : 2.532850 px : 0.967861 py : 0.579246 dz2 : 0.003282 d : 0.041651 dxz : 0.000623 dyz : 0.013639 dx2y2 : 0.010536 dxy : 0.013572 20 C s : 3.425800 s : 3.425800 pz : 0.985749 p : 2.532434 px : 0.946815 py : 0.599870 dz2 : 0.003282 d : 0.041652 dxz : 0.001321 dyz : 0.012941 dx2y2 : 0.011276 dxy : 0.012832 21 C s : 3.425204 s : 3.425204 pz : 0.985730 p : 2.533101 px : 0.981213 py : 0.566158 dz2 : 0.003282 d : 0.041649 dxz : 0.000192 dyz : 0.014068 dx2y2 : 0.010070 dxy : 0.014037 22 C s : 3.425388 s : 3.425388 pz : 0.985758 p : 2.532673 px : 0.918045 py : 0.628870 dz2 : 0.003282 d : 0.041651 dxz : 0.002280 dyz : 0.011981 dx2y2 : 0.012163 dxy : 0.011945 23 C s : 3.426374 s : 3.426374 pz : 0.985725 p : 2.532009 px : 0.803194 py : 0.743089 dz2 : 0.003283 d : 0.041652 dxz : 0.006158 dyz : 0.008103 dx2y2 : 0.014165 dxy : 0.009943 24 C s : 3.426726 s : 3.426726 pz : 0.985758 p : 2.531451 px : 0.677461 py : 0.868231 dz2 : 0.003283 d : 0.041656 dxz : 0.010287 dyz : 0.003975 dx2y2 : 0.013402 dxy : 0.010709 25 C s : 3.426609 s : 3.426609 pz : 0.985733 p : 2.531851 px : 0.587088 py : 0.959029 dz2 : 0.003283 d : 0.041654 dxz : 0.013349 dyz : 0.000912 dx2y2 : 0.010855 dxy : 0.013254 26 C s : 3.427058 s : 3.427058 pz : 0.985710 p : 2.531779 px : 0.561455 py : 0.984614 dz2 : 0.003283 d : 0.041652 dxz : 0.014191 dyz : 0.000070 dx2y2 : 0.009904 dxy : 0.014204 27 C s : 3.426268 s : 3.426268 pz : 0.985783 p : 2.531488 px : 0.610089 py : 0.935616 dz2 : 0.003283 d : 0.041654 dxz : 0.012541 dyz : 0.001720 dx2y2 : 0.011730 dxy : 0.012381 28 C s : 3.426382 s : 3.426382 pz : 0.985741 p : 2.531978 px : 0.717735 py : 0.828501 dz2 : 0.003282 d : 0.041654 dxz : 0.009010 dyz : 0.005252 dx2y2 : 0.013917 dxy : 0.010193 29 C s : 3.425384 s : 3.425384 pz : 0.985714 p : 2.533462 px : 0.845289 py : 0.702459 dz2 : 0.003282 d : 0.041649 dxz : 0.004713 dyz : 0.009548 dx2y2 : 0.013709 dxy : 0.010397 30 C s : 3.425459 s : 3.425459 pz : 0.985742 p : 2.533082 px : 0.947730 py : 0.599610 dz2 : 0.003282 d : 0.041650 dxz : 0.001323 dyz : 0.012939 dx2y2 : 0.011338 dxy : 0.012769 31 C s : 3.425727 s : 3.425727 pz : 0.985749 p : 2.532498 px : 0.981010 py : 0.565740 dz2 : 0.003282 d : 0.041650 dxz : 0.000188 dyz : 0.014072 dx2y2 : 0.010039 dxy : 0.014069 32 C s : 3.426537 s : 3.426537 pz : 0.985717 p : 2.532406 px : 0.918910 py : 0.627778 dz2 : 0.003282 d : 0.041650 dxz : 0.002289 dyz : 0.011971 dx2y2 : 0.012235 dxy : 0.011872 33 C s : 3.425528 s : 3.425528 pz : 0.985762 p : 2.532413 px : 0.803651 py : 0.743000 dz2 : 0.003282 d : 0.041653 dxz : 0.006092 dyz : 0.008170 dx2y2 : 0.014137 dxy : 0.009972 34 C s : 3.426573 s : 3.426573 pz : 0.985713 p : 2.532199 px : 0.678598 py : 0.867887 dz2 : 0.003282 d : 0.041650 dxz : 0.010318 dyz : 0.003943 dx2y2 : 0.013330 dxy : 0.010777 35 C s : 3.426397 s : 3.426397 pz : 0.985772 p : 2.531465 px : 0.586188 py : 0.959505 dz2 : 0.003283 d : 0.041654 dxz : 0.013342 dyz : 0.000919 dx2y2 : 0.010916 dxy : 0.013194 36 C s : 3.427094 s : 3.427094 pz : 0.985740 p : 2.531347 px : 0.560937 py : 0.984670 dz2 : 0.003283 d : 0.041653 dxz : 0.014188 dyz : 0.000073 dx2y2 : 0.009921 dxy : 0.014189 37 C s : 3.426573 s : 3.426573 pz : 0.985704 p : 2.532200 px : 0.611181 py : 0.935315 dz2 : 0.003282 d : 0.041653 dxz : 0.012563 dyz : 0.001699 dx2y2 : 0.011645 dxy : 0.012464 38 C s : 3.425921 s : 3.425921 pz : 0.985760 p : 2.532090 px : 0.717661 py : 0.828669 dz2 : 0.003282 d : 0.041651 dxz : 0.008959 dyz : 0.005301 dx2y2 : 0.013964 dxy : 0.010144 39 C s : 3.425925 s : 3.425925 pz : 0.985721 p : 2.532688 px : 0.845938 py : 0.701029 dz2 : 0.003282 d : 0.041650 dxz : 0.004736 dyz : 0.009525 dx2y2 : 0.013761 dxy : 0.010346 40 C s : 3.425573 s : 3.425573 pz : 0.985758 p : 2.532507 px : 0.803405 py : 0.743344 dz2 : 0.003282 d : 0.041652 dxz : 0.006102 dyz : 0.008160 dx2y2 : 0.014138 dxy : 0.009970 41 C s : 3.426060 s : 3.426060 pz : 0.985741 p : 2.532521 px : 0.918932 py : 0.627848 dz2 : 0.003282 d : 0.041649 dxz : 0.002288 dyz : 0.011972 dx2y2 : 0.012234 dxy : 0.011873 42 C s : 3.425233 s : 3.425233 pz : 0.985752 p : 2.533002 px : 0.981195 py : 0.566055 dz2 : 0.003282 d : 0.041649 dxz : 0.000182 dyz : 0.014078 dx2y2 : 0.010032 dxy : 0.014075 43 C s : 3.425701 s : 3.425701 pz : 0.985740 p : 2.532837 px : 0.946879 py : 0.600218 dz2 : 0.003282 d : 0.041651 dxz : 0.001352 dyz : 0.012910 dx2y2 : 0.011368 dxy : 0.012739 44 C s : 3.425909 s : 3.425909 pz : 0.985756 p : 2.532359 px : 0.844412 py : 0.702191 dz2 : 0.003282 d : 0.041652 dxz : 0.004732 dyz : 0.009529 dx2y2 : 0.013720 dxy : 0.010389 45 C s : 3.426944 s : 3.426944 pz : 0.985726 p : 2.531646 px : 0.718068 py : 0.827852 dz2 : 0.003283 d : 0.041655 dxz : 0.008991 dyz : 0.005271 dx2y2 : 0.013924 dxy : 0.010186 46 C s : 3.426485 s : 3.426485 pz : 0.985764 p : 2.531678 px : 0.610841 py : 0.935072 dz2 : 0.003283 d : 0.041654 dxz : 0.012520 dyz : 0.001741 dx2y2 : 0.011749 dxy : 0.012361 47 C s : 3.426439 s : 3.426439 pz : 0.985756 p : 2.531654 px : 0.561368 py : 0.984531 dz2 : 0.003283 d : 0.041653 dxz : 0.014189 dyz : 0.000072 dx2y2 : 0.009907 dxy : 0.014202 48 C s : 3.427068 s : 3.427068 pz : 0.985693 p : 2.531926 px : 0.586761 py : 0.959471 dz2 : 0.003283 d : 0.041654 dxz : 0.013364 dyz : 0.000897 dx2y2 : 0.010839 dxy : 0.013271 49 C s : 3.426463 s : 3.426463 pz : 0.985745 p : 2.531655 px : 0.676964 py : 0.868947 dz2 : 0.003283 d : 0.041655 dxz : 0.010310 dyz : 0.003952 dx2y2 : 0.013389 dxy : 0.010721 50 C s : 3.425287 s : 3.425287 pz : 0.985770 p : 2.532492 px : 0.803416 py : 0.743307 dz2 : 0.003282 d : 0.041650 dxz : 0.006154 dyz : 0.008106 dx2y2 : 0.014165 dxy : 0.009943 51 C s : 3.425140 s : 3.425140 pz : 0.985734 p : 2.533237 px : 0.918992 py : 0.628511 dz2 : 0.003282 d : 0.041649 dxz : 0.002250 dyz : 0.012011 dx2y2 : 0.012137 dxy : 0.011970 52 C s : 3.425556 s : 3.425556 pz : 0.985720 p : 2.532968 px : 0.981508 py : 0.565741 dz2 : 0.003282 d : 0.041650 dxz : 0.000183 dyz : 0.014078 dx2y2 : 0.010058 dxy : 0.014049 53 C s : 3.426047 s : 3.426047 pz : 0.985767 p : 2.531892 px : 0.946604 py : 0.599521 dz2 : 0.003282 d : 0.041654 dxz : 0.001325 dyz : 0.012936 dx2y2 : 0.011282 dxy : 0.012827 54 C s : 3.426199 s : 3.426199 pz : 0.985709 p : 2.532681 px : 0.846182 py : 0.700790 dz2 : 0.003282 d : 0.041650 dxz : 0.004728 dyz : 0.009533 dx2y2 : 0.013757 dxy : 0.010350 55 C s : 3.425922 s : 3.425922 pz : 0.985752 p : 2.532063 px : 0.718034 py : 0.828277 dz2 : 0.003282 d : 0.041651 dxz : 0.008946 dyz : 0.005314 dx2y2 : 0.013969 dxy : 0.010140 56 C s : 3.426632 s : 3.426632 pz : 0.985701 p : 2.532231 px : 0.611503 py : 0.935027 dz2 : 0.003282 d : 0.041653 dxz : 0.012553 dyz : 0.001709 dx2y2 : 0.011654 dxy : 0.012454 57 C s : 3.426995 s : 3.426995 pz : 0.985757 p : 2.531223 px : 0.560863 py : 0.984604 dz2 : 0.003283 d : 0.041653 dxz : 0.014186 dyz : 0.000074 dx2y2 : 0.009923 dxy : 0.014187 58 C s : 3.426479 s : 3.426479 pz : 0.985768 p : 2.531567 px : 0.586045 py : 0.959754 dz2 : 0.003283 d : 0.041653 dxz : 0.013350 dyz : 0.000912 dx2y2 : 0.010908 dxy : 0.013201 59 C s : 3.426528 s : 3.426528 pz : 0.985712 p : 2.532231 px : 0.678252 py : 0.868267 dz2 : 0.003282 d : 0.041650 dxz : 0.010330 dyz : 0.003930 dx2y2 : 0.013323 dxy : 0.010784 60 C s : 3.425522 s : 3.425522 pz : 0.985745 p : 2.532692 px : 0.985665 py : 0.561282 dz2 : 0.003282 d : 0.041650 dxz : 0.000038 dyz : 0.014223 dx2y2 : 0.009870 dxy : 0.014238 61 C s : 3.425177 s : 3.425177 pz : 0.985735 p : 2.533170 px : 0.985663 py : 0.561773 dz2 : 0.003282 d : 0.041650 dxz : 0.000039 dyz : 0.014222 dx2y2 : 0.009869 dxy : 0.014238 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.000013 1 C : -0.000008 2 C : -0.000023 3 C : 0.000025 4 C : -0.000011 5 C : -0.000041 6 C : 0.000027 7 C : -0.000021 8 C : 0.000029 9 C : -0.000027 10 C : 0.000031 11 C : 0.000021 12 C : 0.000011 13 C : -0.000013 14 C : 0.000014 15 C : 0.000002 16 C : 0.000014 17 C : 0.000005 18 C : -0.000014 19 C : 0.000016 20 C : 0.000015 21 C : 0.000026 22 C : 0.000019 23 C : 0.000001 24 C : -0.000022 25 C : -0.000009 26 C : -0.000015 27 C : 0.000006 28 C : -0.000019 29 C : -0.000013 30 C : -0.000009 31 C : 0.000013 32 C : -0.000043 33 C : 0.000024 34 C : -0.000022 35 C : 0.000031 36 C : -0.000013 37 C : -0.000015 38 C : 0.000018 39 C : 0.000002 40 C : 0.000009 41 C : -0.000022 42 C : 0.000015 43 C : -0.000025 44 C : 0.000009 45 C : -0.000010 46 C : -0.000020 47 C : -0.000001 48 C : -0.000025 49 C : 0.000015 50 C : 0.000014 51 C : 0.000011 52 C : 0.000008 53 C : 0.000019 54 C : -0.000019 55 C : 0.000035 56 C : -0.000033 57 C : 0.000001 58 C : 0.000008 59 C : -0.000013 60 C : -0.000004 61 C : 0.000004 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.871159 s : 2.871159 pz : 0.973576 p : 3.051692 px : 0.978845 py : 1.099271 dz2 : 0.006041 d : 0.077137 dxz : 0.001150 dyz : 0.025263 dx2y2 : 0.019443 dxy : 0.025238 1 C s : 2.871176 s : 2.871176 pz : 0.973600 p : 3.051704 px : 1.004286 py : 1.073819 dz2 : 0.006041 d : 0.077128 dxz : 0.006303 dyz : 0.020108 dx2y2 : 0.024247 dxy : 0.020429 2 C s : 2.871171 s : 2.871171 pz : 0.973592 p : 3.051724 px : 1.043437 py : 1.034695 dz2 : 0.006041 d : 0.077128 dxz : 0.014025 dyz : 0.012386 dx2y2 : 0.026569 dxy : 0.018107 3 C s : 2.871171 s : 2.871171 pz : 0.973593 p : 3.051679 px : 1.079483 py : 0.998603 dz2 : 0.006041 d : 0.077125 dxz : 0.021330 dyz : 0.005081 dx2y2 : 0.023355 dxy : 0.021319 4 C s : 2.871164 s : 2.871164 pz : 0.973584 p : 3.051721 px : 1.102054 py : 0.976083 dz2 : 0.006041 d : 0.077125 dxz : 0.025784 dyz : 0.000627 dx2y2 : 0.018799 dxy : 0.025874 5 C s : 2.871165 s : 2.871165 pz : 0.973587 p : 3.051751 px : 1.102013 py : 0.976151 dz2 : 0.006041 d : 0.077125 dxz : 0.025776 dyz : 0.000636 dx2y2 : 0.018810 dxy : 0.025863 6 C s : 2.871170 s : 2.871170 pz : 0.973596 p : 3.051677 px : 1.079374 py : 0.998707 dz2 : 0.006041 d : 0.077127 dxz : 0.021308 dyz : 0.005103 dx2y2 : 0.023373 dxy : 0.021303 7 C s : 2.871169 s : 2.871169 pz : 0.973587 p : 3.051725 px : 1.043326 py : 1.034812 dz2 : 0.006041 d : 0.077127 dxz : 0.014003 dyz : 0.012409 dx2y2 : 0.026570 dxy : 0.018105 8 C s : 2.871172 s : 2.871172 pz : 0.973595 p : 3.051671 px : 1.004236 py : 1.073841 dz2 : 0.006041 d : 0.077128 dxz : 0.006297 dyz : 0.020114 dx2y2 : 0.024243 dxy : 0.020434 9 C s : 2.871160 s : 2.871160 pz : 0.973582 p : 3.051733 px : 0.978953 py : 1.099197 dz2 : 0.006041 d : 0.077134 dxz : 0.001164 dyz : 0.025249 dx2y2 : 0.019460 dxy : 0.025219 10 C s : 2.871163 s : 2.871163 pz : 0.973583 p : 3.051673 px : 0.978370 py : 1.099720 dz2 : 0.006041 d : 0.077133 dxz : 0.001103 dyz : 0.025310 dx2y2 : 0.019375 dxy : 0.025305 11 C s : 2.871170 s : 2.871170 pz : 0.973594 p : 3.051674 px : 1.004921 py : 1.073158 dz2 : 0.006041 d : 0.077135 dxz : 0.006342 dyz : 0.020070 dx2y2 : 0.024292 dxy : 0.020389 12 C s : 2.871171 s : 2.871171 pz : 0.973579 p : 3.051692 px : 1.042792 py : 1.035322 dz2 : 0.006041 d : 0.077126 dxz : 0.014005 dyz : 0.012405 dx2y2 : 0.026571 dxy : 0.018104 13 C s : 2.871165 s : 2.871165 pz : 0.973579 p : 3.051723 px : 1.080163 py : 0.997981 dz2 : 0.006041 d : 0.077125 dxz : 0.021380 dyz : 0.005031 dx2y2 : 0.023300 dxy : 0.021374 14 C s : 2.871157 s : 2.871157 pz : 0.973590 p : 3.051697 px : 1.101832 py : 0.976275 dz2 : 0.006041 d : 0.077131 dxz : 0.025771 dyz : 0.000643 dx2y2 : 0.018830 dxy : 0.025847 15 C s : 2.871160 s : 2.871160 pz : 0.973581 p : 3.051710 px : 1.101741 py : 0.976388 dz2 : 0.006041 d : 0.077128 dxz : 0.025753 dyz : 0.000659 dx2y2 : 0.018848 dxy : 0.025827 16 C s : 2.871165 s : 2.871165 pz : 0.973577 p : 3.051697 px : 1.079928 py : 0.998192 dz2 : 0.006041 d : 0.077124 dxz : 0.021334 dyz : 0.005076 dx2y2 : 0.023336 dxy : 0.021337 17 C s : 2.871167 s : 2.871167 pz : 0.973589 p : 3.051702 px : 1.042717 py : 1.035397 dz2 : 0.006041 d : 0.077126 dxz : 0.013990 dyz : 0.012421 dx2y2 : 0.026571 dxy : 0.018103 18 C s : 2.871162 s : 2.871162 pz : 0.973584 p : 3.051716 px : 1.005231 py : 1.072901 dz2 : 0.006041 d : 0.077135 dxz : 0.006396 dyz : 0.020017 dx2y2 : 0.024327 dxy : 0.020354 19 C s : 2.871165 s : 2.871165 pz : 0.973587 p : 3.051685 px : 0.978560 py : 1.099539 dz2 : 0.006041 d : 0.077134 dxz : 0.001140 dyz : 0.025273 dx2y2 : 0.019419 dxy : 0.025261 20 C s : 2.871164 s : 2.871164 pz : 0.973591 p : 3.051688 px : 0.984999 py : 1.093098 dz2 : 0.006041 d : 0.077133 dxz : 0.002435 dyz : 0.023977 dx2y2 : 0.020877 dxy : 0.023802 21 C s : 2.871170 s : 2.871170 pz : 0.973582 p : 3.051673 px : 0.974711 py : 1.103381 dz2 : 0.006041 d : 0.077130 dxz : 0.000338 dyz : 0.026073 dx2y2 : 0.018440 dxy : 0.026239 22 C s : 2.871170 s : 2.871170 pz : 0.973594 p : 3.051680 px : 0.993860 py : 1.084225 dz2 : 0.006041 d : 0.077131 dxz : 0.004216 dyz : 0.022196 dx2y2 : 0.022612 dxy : 0.022066 23 C s : 2.871164 s : 2.871164 pz : 0.973584 p : 3.051707 px : 1.030276 py : 1.047847 dz2 : 0.006041 d : 0.077128 dxz : 0.011396 dyz : 0.015016 dx2y2 : 0.026443 dxy : 0.018233 24 C s : 2.871154 s : 2.871154 pz : 0.973594 p : 3.051733 px : 1.068134 py : 1.010005 dz2 : 0.006041 d : 0.077134 dxz : 0.019065 dyz : 0.007349 dx2y2 : 0.024919 dxy : 0.019760 25 C s : 2.871158 s : 2.871158 pz : 0.973587 p : 3.051719 px : 1.096860 py : 0.981273 dz2 : 0.006041 d : 0.077131 dxz : 0.024735 dyz : 0.001678 dx2y2 : 0.020046 dxy : 0.024631 26 C s : 2.871165 s : 2.871165 pz : 0.973580 p : 3.051726 px : 1.104571 py : 0.973574 dz2 : 0.006041 d : 0.077124 dxz : 0.026298 dyz : 0.000113 dx2y2 : 0.018152 dxy : 0.026521 27 C s : 2.871162 s : 2.871162 pz : 0.973597 p : 3.051702 px : 1.089095 py : 0.989010 dz2 : 0.006041 d : 0.077130 dxz : 0.023244 dyz : 0.003170 dx2y2 : 0.021646 dxy : 0.023031 28 C s : 2.871157 s : 2.871157 pz : 0.973589 p : 3.051728 px : 1.056722 py : 1.021417 dz2 : 0.006041 d : 0.077134 dxz : 0.016685 dyz : 0.009729 dx2y2 : 0.026005 dxy : 0.018674 29 C s : 2.871172 s : 2.871172 pz : 0.973583 p : 3.051709 px : 1.016411 py : 1.061715 dz2 : 0.006041 d : 0.077132 dxz : 0.008729 dyz : 0.017682 dx2y2 : 0.025614 dxy : 0.019065 30 C s : 2.871171 s : 2.871171 pz : 0.973596 p : 3.051706 px : 0.985302 py : 1.092808 dz2 : 0.006041 d : 0.077133 dxz : 0.002432 dyz : 0.023980 dx2y2 : 0.020888 dxy : 0.023792 31 C s : 2.871174 s : 2.871174 pz : 0.973592 p : 3.051686 px : 0.974584 py : 1.103510 dz2 : 0.006041 d : 0.077127 dxz : 0.000332 dyz : 0.026077 dx2y2 : 0.018429 dxy : 0.026248 32 C s : 2.871176 s : 2.871176 pz : 0.973591 p : 3.051744 px : 0.994359 py : 1.083793 dz2 : 0.006041 d : 0.077123 dxz : 0.004223 dyz : 0.022186 dx2y2 : 0.022631 dxy : 0.022042 33 C s : 2.871166 s : 2.871166 pz : 0.973591 p : 3.051676 px : 1.029163 py : 1.048922 dz2 : 0.006041 d : 0.077133 dxz : 0.011286 dyz : 0.015127 dx2y2 : 0.026422 dxy : 0.018258 34 C s : 2.871166 s : 2.871166 pz : 0.973582 p : 3.051729 px : 1.068846 py : 1.009301 dz2 : 0.006041 d : 0.077126 dxz : 0.019111 dyz : 0.007300 dx2y2 : 0.024876 dxy : 0.019798 35 C s : 2.871159 s : 2.871159 pz : 0.973592 p : 3.051680 px : 1.096565 py : 0.981523 dz2 : 0.006041 d : 0.077130 dxz : 0.024728 dyz : 0.001685 dx2y2 : 0.020068 dxy : 0.024608 36 C s : 2.871165 s : 2.871165 pz : 0.973590 p : 3.051724 px : 1.104498 py : 0.973636 dz2 : 0.006041 d : 0.077124 dxz : 0.026294 dyz : 0.000117 dx2y2 : 0.018162 dxy : 0.026510 37 C s : 2.871159 s : 2.871159 pz : 0.973579 p : 3.051724 px : 1.089605 py : 0.988540 dz2 : 0.006041 d : 0.077131 dxz : 0.023275 dyz : 0.003138 dx2y2 : 0.021598 dxy : 0.023079 38 C s : 2.871171 s : 2.871171 pz : 0.973595 p : 3.051684 px : 1.055785 py : 1.022305 dz2 : 0.006041 d : 0.077126 dxz : 0.016603 dyz : 0.009808 dx2y2 : 0.026037 dxy : 0.018638 39 C s : 2.871168 s : 2.871168 pz : 0.973584 p : 3.051701 px : 1.017066 py : 1.061051 dz2 : 0.006041 d : 0.077129 dxz : 0.008759 dyz : 0.017652 dx2y2 : 0.025634 dxy : 0.019043 40 C s : 2.871168 s : 2.871168 pz : 0.973593 p : 3.051691 px : 1.029261 py : 1.048836 dz2 : 0.006041 d : 0.077132 dxz : 0.011304 dyz : 0.015108 dx2y2 : 0.026425 dxy : 0.018254 41 C s : 2.871179 s : 2.871179 pz : 0.973598 p : 3.051718 px : 0.994321 py : 1.083799 dz2 : 0.006041 d : 0.077125 dxz : 0.004221 dyz : 0.022188 dx2y2 : 0.022630 dxy : 0.022044 42 C s : 2.871178 s : 2.871178 pz : 0.973592 p : 3.051680 px : 0.974521 py : 1.103567 dz2 : 0.006041 d : 0.077127 dxz : 0.000322 dyz : 0.026087 dx2y2 : 0.018414 dxy : 0.026263 43 C s : 2.871167 s : 2.871167 pz : 0.973597 p : 3.051724 px : 0.985589 py : 1.092539 dz2 : 0.006041 d : 0.077134 dxz : 0.002486 dyz : 0.023927 dx2y2 : 0.020945 dxy : 0.023735 44 C s : 2.871164 s : 2.871164 pz : 0.973591 p : 3.051695 px : 1.016573 py : 1.061531 dz2 : 0.006041 d : 0.077132 dxz : 0.008764 dyz : 0.017648 dx2y2 : 0.025627 dxy : 0.019051 45 C s : 2.871153 s : 2.871153 pz : 0.973581 p : 3.051724 px : 1.056547 py : 1.021596 dz2 : 0.006041 d : 0.077133 dxz : 0.016650 dyz : 0.009764 dx2y2 : 0.026015 dxy : 0.018663 46 C s : 2.871164 s : 2.871164 pz : 0.973599 p : 3.051727 px : 1.088900 py : 0.989229 dz2 : 0.006041 d : 0.077129 dxz : 0.023204 dyz : 0.003208 dx2y2 : 0.021684 dxy : 0.022991 47 C s : 2.871167 s : 2.871167 pz : 0.973593 p : 3.051708 px : 1.104556 py : 0.973559 dz2 : 0.006041 d : 0.077126 dxz : 0.026294 dyz : 0.000117 dx2y2 : 0.018158 dxy : 0.026516 48 C s : 2.871153 s : 2.871153 pz : 0.973575 p : 3.051741 px : 1.097001 py : 0.981165 dz2 : 0.006041 d : 0.077132 dxz : 0.024763 dyz : 0.001650 dx2y2 : 0.020014 dxy : 0.024663 49 C s : 2.871153 s : 2.871153 pz : 0.973580 p : 3.051698 px : 1.068343 py : 1.009775 dz2 : 0.006041 d : 0.077134 dxz : 0.019108 dyz : 0.007306 dx2y2 : 0.024894 dxy : 0.019786 50 C s : 2.871174 s : 2.871174 pz : 0.973599 p : 3.051684 px : 1.030223 py : 1.047862 dz2 : 0.006041 d : 0.077129 dxz : 0.011389 dyz : 0.015021 dx2y2 : 0.026444 dxy : 0.018233 51 C s : 2.871174 s : 2.871174 pz : 0.973589 p : 3.051685 px : 0.993579 py : 1.084516 dz2 : 0.006041 d : 0.077130 dxz : 0.004159 dyz : 0.022252 dx2y2 : 0.022559 dxy : 0.022119 52 C s : 2.871170 s : 2.871170 pz : 0.973583 p : 3.051691 px : 0.974639 py : 1.103469 dz2 : 0.006041 d : 0.077130 dxz : 0.000320 dyz : 0.026090 dx2y2 : 0.018417 dxy : 0.026261 53 C s : 2.871162 s : 2.871162 pz : 0.973595 p : 3.051686 px : 0.985042 py : 1.093048 dz2 : 0.006041 d : 0.077133 dxz : 0.002444 dyz : 0.023969 dx2y2 : 0.020888 dxy : 0.023791 54 C s : 2.871167 s : 2.871167 pz : 0.973581 p : 3.051724 px : 1.017011 py : 1.061132 dz2 : 0.006041 d : 0.077128 dxz : 0.008744 dyz : 0.017667 dx2y2 : 0.025627 dxy : 0.019049 55 C s : 2.871169 s : 2.871169 pz : 0.973589 p : 3.051669 px : 1.055660 py : 1.022420 dz2 : 0.006041 d : 0.077127 dxz : 0.016578 dyz : 0.009832 dx2y2 : 0.026045 dxy : 0.018630 56 C s : 2.871159 s : 2.871159 pz : 0.973580 p : 3.051743 px : 1.089519 py : 0.988644 dz2 : 0.006041 d : 0.077131 dxz : 0.023258 dyz : 0.003155 dx2y2 : 0.021616 dxy : 0.023061 57 C s : 2.871167 s : 2.871167 pz : 0.973594 p : 3.051709 px : 1.104480 py : 0.973634 dz2 : 0.006041 d : 0.077124 dxz : 0.026291 dyz : 0.000120 dx2y2 : 0.018166 dxy : 0.026506 58 C s : 2.871162 s : 2.871162 pz : 0.973594 p : 3.051702 px : 1.096636 py : 0.981471 dz2 : 0.006041 d : 0.077129 dxz : 0.024742 dyz : 0.001671 dx2y2 : 0.020052 dxy : 0.024623 59 C s : 2.871167 s : 2.871167 pz : 0.973583 p : 3.051720 px : 1.068960 py : 1.009177 dz2 : 0.006041 d : 0.077126 dxz : 0.019134 dyz : 0.007277 dx2y2 : 0.024863 dxy : 0.019812 60 C s : 2.871171 s : 2.871171 pz : 0.973589 p : 3.051703 px : 0.973257 py : 1.104857 dz2 : 0.006041 d : 0.077130 dxz : 0.000053 dyz : 0.026358 dx2y2 : 0.018073 dxy : 0.026605 61 C s : 2.871173 s : 2.871173 pz : 0.973587 p : 3.051691 px : 0.973244 py : 1.104860 dz2 : 0.006041 d : 0.077132 dxz : 0.000054 dyz : 0.026357 dx2y2 : 0.018072 dxy : 0.026607 ***************************** * 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 6.0001 6.0000 -0.0001 3.3952 3.3952 0.0000 1 C 5.9997 6.0000 0.0003 3.3946 3.3946 0.0000 2 C 6.0003 6.0000 -0.0003 3.3939 3.3939 0.0000 3 C 5.9995 6.0000 0.0005 3.3932 3.3932 -0.0000 4 C 6.0002 6.0000 -0.0002 3.3909 3.3909 -0.0000 5 C 6.0004 6.0000 -0.0004 3.3906 3.3906 -0.0000 6 C 5.9995 6.0000 0.0005 3.3932 3.3932 0.0000 7 C 6.0003 6.0000 -0.0003 3.3936 3.3936 -0.0000 8 C 5.9994 6.0000 0.0006 3.3940 3.3940 -0.0000 9 C 6.0003 6.0000 -0.0003 3.3934 3.3934 0.0000 10 C 5.9998 6.0000 0.0002 3.3956 3.3956 -0.0000 11 C 5.9997 6.0000 0.0003 3.3972 3.3972 -0.0000 12 C 6.0002 6.0000 -0.0002 3.3938 3.3938 -0.0000 13 C 6.0004 6.0000 -0.0004 3.3917 3.3917 -0.0000 14 C 5.9995 6.0000 0.0005 3.3915 3.3915 -0.0000 15 C 6.0001 6.0000 -0.0001 3.3918 3.3918 0.0000 16 C 6.0002 6.0000 -0.0002 3.3914 3.3914 -0.0000 17 C 5.9999 6.0000 0.0001 3.3921 3.3921 0.0000 18 C 6.0002 6.0000 -0.0002 3.3949 3.3949 -0.0000 19 C 5.9999 6.0000 0.0001 3.3959 3.3959 -0.0000 20 C 5.9999 6.0000 0.0001 3.3947 3.3947 -0.0000 21 C 6.0000 6.0000 0.0000 3.3964 3.3964 0.0000 22 C 5.9997 6.0000 0.0003 3.3956 3.3956 0.0000 23 C 6.0000 6.0000 -0.0000 3.3927 3.3927 0.0000 24 C 5.9998 6.0000 0.0002 3.3912 3.3912 -0.0000 25 C 6.0001 6.0000 -0.0001 3.3919 3.3919 0.0000 26 C 6.0005 6.0000 -0.0005 3.3912 3.3912 -0.0000 27 C 5.9994 6.0000 0.0006 3.3920 3.3920 -0.0000 28 C 6.0000 6.0000 -0.0000 3.3925 3.3925 -0.0000 29 C 6.0005 6.0000 -0.0005 3.3965 3.3965 -0.0000 30 C 6.0002 6.0000 -0.0002 3.3961 3.3961 0.0000 31 C 5.9999 6.0000 0.0001 3.3946 3.3946 0.0000 32 C 6.0006 6.0000 -0.0006 3.3930 3.3930 -0.0000 33 C 5.9996 6.0000 0.0004 3.3945 3.3945 0.0000 34 C 6.0004 6.0000 -0.0004 3.3927 3.3927 -0.0000 35 C 5.9995 6.0000 0.0005 3.3919 3.3919 -0.0000 36 C 6.0001 6.0000 -0.0001 3.3904 3.3904 -0.0000 37 C 6.0004 6.0000 -0.0004 3.3923 3.3923 0.0000 38 C 5.9997 6.0000 0.0003 3.3937 3.3937 0.0000 39 C 6.0003 6.0000 -0.0003 3.3945 3.3945 0.0000 40 C 5.9997 6.0000 0.0003 3.3947 3.3947 0.0000 41 C 6.0002 6.0000 -0.0002 3.3941 3.3941 0.0000 42 C 5.9999 6.0000 0.0001 3.3963 3.3963 0.0000 43 C 6.0002 6.0000 -0.0002 3.3953 3.3953 -0.0000 44 C 5.9999 6.0000 0.0001 3.3942 3.3942 -0.0000 45 C 6.0002 6.0000 -0.0002 3.3912 3.3912 -0.0000 46 C 5.9998 6.0000 0.0002 3.3919 3.3919 -0.0000 47 C 5.9997 6.0000 0.0003 3.3918 3.3918 0.0000 48 C 6.0006 6.0000 -0.0006 3.3912 3.3912 0.0000 49 C 5.9998 6.0000 0.0002 3.3922 3.3922 -0.0000 50 C 5.9994 6.0000 0.0006 3.3953 3.3953 -0.0000 51 C 6.0000 6.0000 -0.0000 3.3968 3.3968 -0.0000 52 C 6.0002 6.0000 -0.0002 3.3955 3.3955 -0.0000 53 C 5.9996 6.0000 0.0004 3.3934 3.3934 -0.0000 54 C 6.0005 6.0000 -0.0005 3.3940 3.3940 -0.0000 55 C 5.9996 6.0000 0.0004 3.3936 3.3936 -0.0000 56 C 6.0005 6.0000 -0.0005 3.3922 3.3922 0.0000 57 C 5.9999 6.0000 0.0001 3.3905 3.3905 -0.0000 58 C 5.9997 6.0000 0.0003 3.3919 3.3919 0.0000 59 C 6.0004 6.0000 -0.0004 3.3928 3.3928 -0.0000 60 C 5.9999 6.0000 0.0001 3.3951 3.3951 0.0000 61 C 6.0000 6.0000 0.0000 3.3966 3.3966 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.1421 B( 0-C , 20-C ) : 1.7974 B( 0-C , 41-C ) : -0.3100 B( 0-C , 42-C ) : 1.7553 B( 0-C , 61-C ) : -0.3097 B( 1-C , 20-C ) : -0.3098 B( 1-C , 39-C ) : 1.7549 B( 1-C , 40-C ) : -0.3098 B( 1-C , 41-C ) : 1.7971 B( 2-C , 3-C ) : 0.1423 B( 2-C , 38-C ) : 1.7969 B( 2-C , 39-C ) : -0.3100 B( 2-C , 40-C ) : 1.7549 B( 2-C , 59-C ) : -0.3103 B( 3-C , 37-C ) : 1.7545 B( 3-C , 38-C ) : -0.3101 B( 3-C , 58-C ) : -0.3101 B( 3-C , 59-C ) : 1.7965 B( 4-C , 5-C ) : 0.1427 B( 4-C , 36-C ) : 1.7955 B( 4-C , 37-C ) : -0.3106 B( 4-C , 57-C ) : -0.3106 B( 4-C , 58-C ) : 1.7539 B( 5-C , 35-C ) : 1.7538 B( 5-C , 36-C ) : -0.3107 B( 5-C , 56-C ) : -0.3107 B( 5-C , 57-C ) : 1.7954 B( 6-C , 7-C ) : 0.1423 B( 6-C , 34-C ) : 1.7965 B( 6-C , 35-C ) : -0.3101 B( 6-C , 55-C ) : -0.3101 B( 6-C , 56-C ) : 1.7545 B( 7-C , 33-C ) : 1.7548 B( 7-C , 34-C ) : -0.3103 B( 7-C , 54-C ) : -0.3101 B( 7-C , 55-C ) : 1.7968 B( 8-C , 9-C ) : 0.1423 B( 8-C , 32-C ) : 1.7967 B( 8-C , 33-C ) : -0.3098 B( 8-C , 53-C ) : -0.3099 B( 8-C , 54-C ) : 1.7548 B( 9-C , 31-C ) : 1.7548 B( 9-C , 32-C ) : -0.3103 B( 9-C , 53-C ) : 1.7966 B( 9-C , 60-C ) : -0.3100 B( 10-C , 30-C ) : 1.7552 B( 10-C , 31-C ) : 0.1419 B( 10-C , 51-C ) : -0.3096 B( 10-C , 52-C ) : 1.7977 B( 10-C , 60-C ) : -0.3096 B( 11-C , 12-C ) : 0.1419 B( 11-C , 29-C ) : 1.7984 B( 11-C , 30-C ) : -0.3095 B( 11-C , 50-C ) : -0.3094 B( 11-C , 51-C ) : 1.7558 B( 12-C , 28-C ) : 1.7545 B( 12-C , 29-C ) : -0.3099 B( 12-C , 49-C ) : -0.3102 B( 12-C , 50-C ) : 1.7972 B( 13-C , 14-C ) : 0.1425 B( 13-C , 27-C ) : 1.7960 B( 13-C , 28-C ) : -0.3105 B( 13-C , 48-C ) : -0.3107 B( 13-C , 49-C ) : 1.7542 B( 14-C , 26-C ) : 1.7539 B( 14-C , 27-C ) : -0.3103 B( 14-C , 47-C ) : -0.3104 B( 14-C , 48-C ) : 1.7958 B( 15-C , 16-C ) : 0.1425 B( 15-C , 25-C ) : 1.7961 B( 15-C , 26-C ) : -0.3105 B( 15-C , 46-C ) : -0.3104 B( 15-C , 47-C ) : 1.7541 B( 16-C , 24-C ) : 1.7539 B( 16-C , 25-C ) : -0.3105 B( 16-C , 45-C ) : -0.3107 B( 16-C , 46-C ) : 1.7960 B( 17-C , 18-C ) : 0.1423 B( 17-C , 23-C ) : 1.7962 B( 17-C , 24-C ) : -0.3105 B( 17-C , 44-C ) : -0.3102 B( 17-C , 45-C ) : 1.7540 B( 18-C , 22-C ) : 1.7553 B( 18-C , 23-C ) : -0.3102 B( 18-C , 43-C ) : -0.3099 B( 18-C , 44-C ) : 1.7973 B( 19-C , 21-C ) : 1.7980 B( 19-C , 22-C ) : -0.3097 B( 19-C , 42-C ) : 0.1418 B( 19-C , 43-C ) : 1.7552 B( 19-C , 61-C ) : -0.3096 B( 20-C , 41-C ) : 1.7548 B( 20-C , 42-C ) : -0.3097 B( 20-C , 61-C ) : 0.1419 B( 21-C , 22-C ) : 0.1419 B( 21-C , 42-C ) : -0.3095 B( 21-C , 43-C ) : -0.3098 B( 21-C , 61-C ) : 1.7556 B( 22-C , 43-C ) : 1.7976 B( 22-C , 44-C ) : -0.3097 B( 23-C , 24-C ) : 0.1425 B( 23-C , 44-C ) : 1.7546 B( 23-C , 45-C ) : -0.3104 B( 24-C , 45-C ) : 1.7956 B( 24-C , 46-C ) : -0.3104 B( 25-C , 26-C ) : 0.1425 B( 25-C , 46-C ) : 1.7541 B( 25-C , 47-C ) : -0.3104 B( 26-C , 47-C ) : 1.7959 B( 26-C , 48-C ) : -0.3108 B( 27-C , 28-C ) : 0.1424 B( 27-C , 48-C ) : 1.7541 B( 27-C , 49-C ) : -0.3102 B( 28-C , 49-C ) : 1.7961 B( 28-C , 50-C ) : -0.3100 B( 29-C , 30-C ) : 0.1418 B( 29-C , 50-C ) : 1.7555 B( 29-C , 51-C ) : -0.3096 B( 30-C , 51-C ) : 1.7982 B( 30-C , 52-C ) : -0.3099 B( 31-C , 52-C ) : -0.3098 B( 31-C , 53-C ) : -0.3099 B( 31-C , 60-C ) : 1.7974 B( 32-C , 33-C ) : 0.1422 B( 32-C , 53-C ) : 1.7544 B( 32-C , 54-C ) : -0.3102 B( 33-C , 54-C ) : 1.7972 B( 33-C , 55-C ) : -0.3099 B( 34-C , 35-C ) : 0.1423 B( 34-C , 55-C ) : 1.7545 B( 34-C , 56-C ) : -0.3104 B( 35-C , 56-C ) : 1.7962 B( 35-C , 57-C ) : -0.3104 B( 36-C , 37-C ) : 0.1426 B( 36-C , 57-C ) : 1.7534 B( 36-C , 58-C ) : -0.3104 B( 37-C , 58-C ) : 1.7962 B( 37-C , 59-C ) : -0.3104 B( 38-C , 39-C ) : 0.1421 B( 38-C , 40-C ) : -0.3099 B( 38-C , 59-C ) : 1.7545 B( 39-C , 40-C ) : 1.7973 B( 39-C , 41-C ) : -0.3100 B( 40-C , 41-C ) : 0.1421 B( 42-C , 61-C ) : 1.7982 B( 43-C , 44-C ) : 0.1420 B( 45-C , 46-C ) : 0.1425 B( 47-C , 48-C ) : 0.1426 B( 49-C , 50-C ) : 0.1422 B( 51-C , 52-C ) : 0.1419 B( 52-C , 60-C ) : 1.7552 B( 53-C , 60-C ) : 0.1421 B( 54-C , 55-C ) : 0.1422 B( 56-C , 57-C ) : 0.1426 B( 58-C , 59-C ) : 0.1423 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 31 sec Total time .... 31.192 sec Sum of individual times .... 29.349 sec ( 94.1%) SCF preparation .... 9.839 sec ( 31.5%) Fock matrix formation .... 7.755 sec ( 24.9%) Startup .... 0.472 sec ( 6.1% of F) Split-RI-J .... 2.357 sec ( 30.4% of F) XC integration .... 2.443 sec ( 31.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.145 sec ( 5.9% of XC) Density eval. .... 0.254 sec ( 10.4% of XC) XC-Functional eval. .... 0.088 sec ( 3.6% of XC) XC-Potential eval. .... 0.221 sec ( 9.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.502 sec ( 4.8%) Total Energy calculation .... 0.807 sec ( 2.6%) Population analysis .... 0.741 sec ( 2.4%) Orbital Transformation .... 0.734 sec ( 2.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.729 sec ( 2.3%) SOSCF solution .... 7.241 sec ( 23.2%) Finished LeanSCF after 31.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 67.9 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C62a.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, -0.0001, -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 ( 9.7 sec) => Making and storing internal U-coefficients ... done ( 0.2 sec) => RI-J derivative integrals ... done ( 30.1 sec) => RI-J response operators ... done ( 8.1 sec) => XC derivative integrals ... done ( 27.1 sec) => XC response operators ... done ( 17.0 sec) => Completing and storing right hand sides ... done ( 0.1 sec) => Total time for right hand sides = 110.5 sec geometrical perturbations done (110.5 sec) Property integrals calculated in 110.8 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 -0.023686767 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.003225328 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2360.420700452216 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... C62a.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 -0.000131 -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 ... (C62a.grid_cpscf.tmp) Recalculating density on grid ... (C62a.grho_cpscf0.tmp) done Calculating the xc-kernel ... (C62a.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 = 1.5512e+00 ( 87.9 sec 0/186 done) ITERATION 1: ||err||_max = 4.1541e-01 ( 88.8 sec 0/186 done) ITERATION 2: ||err||_max = 1.8199e-01 ( 85.9 sec 0/186 done) ITERATION 3: ||err||_max = 8.7400e-02 ( 89.7 sec 0/186 done) ITERATION 4: ||err||_max = 5.0225e-02 ( 87.8 sec 1/186 done) ITERATION 5: ||err||_max = 2.8395e-02 ( 87.2 sec 9/186 done) ITERATION 6: ||err||_max = 1.2581e-02 ( 84.0 sec 62/186 done) ITERATION 7: ||err||_max = 5.9759e-03 ( 58.6 sec 62/186 done) ITERATION 8: ||err||_max = 3.9349e-03 ( 58.6 sec 62/186 done) ITERATION 9: ||err||_max = 2.0839e-03 ( 61.4 sec 62/186 done) ITERATION 10: ||err||_max = 1.1272e-03 ( 58.3 sec 62/186 done) ITERATION 11: ||err||_max = 4.7500e-04 ( 58.4 sec 64/186 done) ITERATION 12: ||err||_max = 2.6278e-04 ( 56.6 sec 76/186 done) ITERATION 13: ||err||_max = 1.3633e-04 ( 51.6 sec 117/186 done) ITERATION 14: ||err||_max = 5.3040e-05 ( 32.6 sec 186/186 done) CP-SCF equations solved in 1049.4 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 ... C62a.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 -0.000131 -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 : -2360.4002390131795437 Eh Basis : AO X Y Z Electronic contribution: -0.000076837 0.000021034 -0.000000014 Nuclear contribution : -0.000000000 -0.000000000 0.000000000 ----------------------------------------- Total Dipole Moment : -0.000076837 0.000021034 -0.000000014 ----------------------------------------- Magnitude (a.u.) : 0.000079664 Magnitude (Debye) : 0.000202489 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.000287 0.000284 0.000143 Rotational constants in MHz : 8.602297 8.515353 4.279302 Dipole components along the rotational axes: x,y,z [a.u.] : -0.000074 -0.000030 -0.000000 x,y,z [Debye]: -0.000188 -0.000075 -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 ( 1.4 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 6.0 sec) => RI-J Hessian ... done ( 10.6 sec) => XC-Hessian ... done ( 3.7 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: 5.01 cm**-1 7: 5.27 cm**-1 8: 7.11 cm**-1 9: 7.12 cm**-1 10: 15.12 cm**-1 11: 15.16 cm**-1 12: 15.19 cm**-1 13: 15.24 cm**-1 14: 27.84 cm**-1 15: 27.97 cm**-1 16: 28.70 cm**-1 17: 28.77 cm**-1 18: 44.61 cm**-1 19: 44.67 cm**-1 20: 45.83 cm**-1 21: 45.92 cm**-1 22: 64.92 cm**-1 23: 65.04 cm**-1 24: 66.42 cm**-1 25: 66.47 cm**-1 26: 88.58 cm**-1 27: 88.60 cm**-1 28: 90.17 cm**-1 29: 90.24 cm**-1 30: 114.97 cm**-1 31: 115.27 cm**-1 32: 116.40 cm**-1 33: 117.31 cm**-1 34: 133.26 cm**-1 35: 144.13 cm**-1 36: 144.17 cm**-1 37: 145.93 cm**-1 38: 146.00 cm**-1 39: 174.90 cm**-1 40: 175.44 cm**-1 41: 176.56 cm**-1 42: 177.51 cm**-1 43: 191.28 cm**-1 44: 192.27 cm**-1 45: 207.51 cm**-1 46: 207.61 cm**-1 47: 209.34 cm**-1 48: 209.56 cm**-1 49: 240.53 cm**-1 50: 240.67 cm**-1 51: 242.42 cm**-1 52: 242.54 cm**-1 53: 273.10 cm**-1 54: 273.92 cm**-1 55: 275.33 cm**-1 56: 275.35 cm**-1 57: 302.80 cm**-1 58: 302.90 cm**-1 59: 305.33 cm**-1 60: 305.50 cm**-1 61: 307.16 cm**-1 62: 307.19 cm**-1 63: 334.94 cm**-1 64: 334.97 cm**-1 65: 336.48 cm**-1 66: 336.75 cm**-1 67: 365.31 cm**-1 68: 365.41 cm**-1 69: 366.91 cm**-1 70: 367.27 cm**-1 71: 389.59 cm**-1 72: 389.77 cm**-1 73: 391.30 cm**-1 74: 391.32 cm**-1 75: 410.96 cm**-1 76: 411.84 cm**-1 77: 413.00 cm**-1 78: 413.00 cm**-1 79: 427.20 cm**-1 80: 427.21 cm**-1 81: 429.73 cm**-1 82: 429.91 cm**-1 83: 431.37 cm**-1 84: 431.52 cm**-1 85: 444.84 cm**-1 86: 444.95 cm**-1 87: 446.49 cm**-1 88: 446.75 cm**-1 89: 456.45 cm**-1 90: 457.12 cm**-1 91: 458.12 cm**-1 92: 459.29 cm**-1 93: 465.74 cm**-1 94: 465.75 cm**-1 95: 465.79 cm**-1 96: 467.94 cm**-1 97: 468.02 cm**-1 98: 471.99 cm**-1 99: 472.40 cm**-1 100: 474.24 cm**-1 101: 475.18 cm**-1 102: 475.24 cm**-1 103: 475.46 cm**-1 104: 476.45 cm**-1 105: 476.48 cm**-1 106: 478.61 cm**-1 107: 478.68 cm**-1 108: 479.01 cm**-1 109: 479.05 cm**-1 110: 479.71 cm**-1 111: 479.79 cm**-1 112: 479.97 cm**-1 113: 480.07 cm**-1 114: 480.24 cm**-1 115: 480.27 cm**-1 116: 480.48 cm**-1 117: 480.54 cm**-1 118: 483.05 cm**-1 119: 483.14 cm**-1 120: 484.63 cm**-1 121: 485.48 cm**-1 122: 485.51 cm**-1 123: 487.14 cm**-1 124: 487.30 cm**-1 125: 488.78 cm**-1 126: 488.80 cm**-1 127: 489.46 cm**-1 128: 489.51 cm**-1 129: 490.03 cm**-1 130: 490.10 cm**-1 131: 546.71 cm**-1 132: 554.93 cm**-1 133: 554.93 cm**-1 134: 682.89 cm**-1 135: 682.98 cm**-1 136: 809.83 cm**-1 137: 809.84 cm**-1 138: 934.79 cm**-1 139: 934.80 cm**-1 140: 1057.07 cm**-1 141: 1057.25 cm**-1 142: 1176.39 cm**-1 143: 1176.39 cm**-1 144: 1291.88 cm**-1 145: 1292.03 cm**-1 146: 1403.30 cm**-1 147: 1403.34 cm**-1 148: 1509.83 cm**-1 149: 1509.87 cm**-1 150: 1551.04 cm**-1 151: 1551.11 cm**-1 152: 1610.66 cm**-1 153: 1610.68 cm**-1 154: 1703.89 cm**-1 155: 1703.91 cm**-1 156: 1780.61 cm**-1 157: 1780.83 cm**-1 158: 1859.31 cm**-1 159: 1859.84 cm**-1 160: 1914.16 cm**-1 161: 1914.20 cm**-1 162: 1977.33 cm**-1 163: 1977.39 cm**-1 164: 2028.16 cm**-1 165: 2028.25 cm**-1 166: 2043.20 cm**-1 167: 2043.25 cm**-1 168: 2102.72 cm**-1 169: 2102.80 cm**-1 170: 2131.09 cm**-1 171: 2131.26 cm**-1 172: 2153.76 cm**-1 173: 2153.80 cm**-1 174: 2194.40 cm**-1 175: 2194.59 cm**-1 176: 2194.89 cm**-1 177: 2195.06 cm**-1 178: 2224.87 cm**-1 179: 2224.87 cm**-1 180: 2230.26 cm**-1 181: 2230.31 cm**-1 182: 2241.97 cm**-1 183: 2242.34 cm**-1 184: 2244.83 cm**-1 185: 2244.86 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 0.000000 0.000000 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0.000000 -0.000000 0.000000 -0.000000 141 0.176249 0.030118 0.063025 -0.164322 -0.068908 -0.172209 142 0.008132 0.002295 0.004859 -0.006878 -0.004657 -0.007475 143 0.000000 -0.000000 -0.000000 -0.000001 0.000000 -0.000001 144 0.006328 0.174448 0.152899 -0.070317 -0.178375 -0.022198 145 -0.002505 -0.043748 -0.037393 0.019582 0.044534 0.007161 146 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 147 -0.143098 0.050373 0.144960 0.032022 -0.105513 0.115137 148 0.088573 -0.032327 -0.090675 -0.017474 0.066958 -0.070308 149 0.000000 -0.000001 -0.000001 0.000001 0.000001 0.000000 150 -0.059420 -0.101411 0.064678 0.097955 0.039811 0.113793 151 0.069065 0.115107 -0.076488 -0.109974 -0.043176 -0.130650 152 -0.000000 0.000001 0.000000 -0.000001 -0.000001 -0.000000 153 0.047964 -0.051547 -0.003909 0.069468 0.069064 0.019188 154 -0.110843 0.122462 0.003681 -0.163490 -0.160911 -0.048777 155 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 156 0.015721 0.010125 -0.014962 0.011213 0.012613 -0.014142 157 -0.155086 -0.089563 0.128283 -0.121930 -0.130640 0.124725 158 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 159 0.018857 0.050803 -0.033736 0.041961 0.027223 -0.046341 160 0.057360 0.163266 -0.113461 0.129575 0.082713 -0.150494 161 0.000000 -0.000000 0.000001 -0.000000 0.000000 0.000001 162 -0.082202 0.063029 -0.103081 0.023495 -0.042808 -0.091162 163 -0.117247 0.087855 -0.146464 0.029559 -0.062858 -0.127746 164 0.000001 -0.000001 0.000001 -0.000001 0.000000 0.000001 165 -0.105321 -0.093735 -0.123069 -0.077031 -0.136469 -0.003384 166 -0.080801 -0.073467 -0.093893 -0.061982 -0.105816 -0.000758 167 0.000000 0.000001 0.000000 0.000001 0.000000 -0.000001 168 0.070542 -0.154495 -0.060420 -0.160950 -0.097603 0.133326 169 0.026435 -0.055534 -0.019612 -0.058966 -0.034089 0.049189 170 0.000000 0.000001 0.000001 0.000000 0.000001 -0.000000 171 0.176386 0.037962 0.078349 -0.165086 0.072173 0.159335 172 0.009409 0.002927 0.006268 -0.008184 0.005207 0.008105 173 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 174 0.015635 0.172698 0.158819 -0.081621 0.163531 0.029923 175 -0.004989 -0.044711 -0.040224 0.023136 -0.042204 -0.009233 176 0.000000 0.000001 0.000000 -0.000001 0.000001 0.000000 177 -0.146774 0.042530 0.149202 0.047206 0.088217 -0.117151 178 0.089344 -0.027042 -0.091822 -0.026389 -0.055238 0.070463 179 0.000000 -0.000001 -0.000000 0.000001 -0.000001 -0.000000 180 0.001042 -0.001051 0.002277 0.001119 0.001169 0.001506 181 0.179734 -0.021618 0.013524 0.178938 0.181078 -0.002689 182 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 183 -0.000754 -0.000843 0.002254 -0.000628 0.000490 -0.001591 184 0.179506 -0.019457 -0.012978 0.178977 -0.179841 0.017496 185 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 5.01 0.000000 0.00 0.000000 ( 0.000000 -0.000004 -0.000009) 7: 5.27 0.000000 0.00 0.000000 (-0.000037 0.000032 0.000030) 8: 7.11 0.000000 0.00 0.000000 (-0.000011 -0.000013 0.000000) 9: 7.12 0.000000 0.00 0.000000 ( 0.000015 0.000038 -0.000000) 10: 15.12 0.000000 0.00 0.000000 ( 0.000024 0.000055 -0.000000) 11: 15.16 0.000000 0.00 0.000000 (-0.000014 -0.000009 -0.000010) 12: 15.19 0.000000 0.00 0.000000 (-0.000003 0.000010 0.000003) 13: 15.24 0.000000 0.00 0.000000 (-0.000104 -0.000005 0.000000) 14: 27.84 0.000000 0.00 0.000000 ( 0.000055 -0.000135 -0.000000) 15: 27.97 0.000000 0.00 0.000000 ( 0.000183 0.000006 0.000000) 16: 28.70 0.000000 0.00 0.000000 (-0.000013 0.000019 -0.000012) 17: 28.77 0.000000 0.00 0.000000 ( 0.000005 -0.000006 -0.000002) 18: 44.61 0.000000 0.00 0.000000 ( 0.000022 0.000008 -0.000000) 19: 44.67 0.000000 0.00 0.000000 (-0.000024 -0.000008 0.000000) 20: 45.83 0.000000 0.00 0.000000 (-0.000000 -0.000005 -0.000008) 21: 45.92 0.000000 0.00 0.000000 ( 0.000000 -0.000005 -0.000012) 22: 64.92 0.000000 0.00 0.000000 (-0.000033 -0.000025 0.000000) 23: 65.04 0.000000 0.00 0.000000 (-0.000038 0.000093 0.000000) 24: 66.42 0.000000 0.00 0.000000 (-0.000006 0.000003 0.000010) 25: 66.47 0.000000 0.00 0.000000 (-0.000005 0.000008 0.000013) 26: 88.58 0.000000 0.00 0.000000 (-0.000001 0.000097 -0.000000) 27: 88.60 0.000000 0.00 0.000000 (-0.000012 0.000082 -0.000000) 28: 90.17 0.000000 0.00 0.000000 (-0.000005 -0.000003 -0.000001) 29: 90.24 0.000000 0.00 0.000000 (-0.000002 -0.000006 0.000004) 30: 114.97 0.000000 0.00 0.000000 (-0.000045 0.000017 -0.000000) 31: 115.27 0.000000 0.00 0.000000 (-0.000004 0.000023 0.000000) 32: 116.40 0.000000 0.00 0.000000 (-0.000003 0.000003 0.000006) 33: 117.31 0.000000 0.00 0.000000 (-0.000002 0.000005 0.000014) 34: 133.26 0.000000 0.00 0.000000 (-0.000004 -0.000003 -0.000000) 35: 144.13 0.000000 0.00 0.000000 ( 0.000003 0.000131 -0.000000) 36: 144.17 0.000000 0.00 0.000000 ( 0.000039 0.000002 0.000000) 37: 145.93 0.000000 0.00 0.000000 (-0.000001 -0.000003 -0.000004) 38: 146.00 0.000000 0.00 0.000000 (-0.000000 0.000003 0.000004) 39: 174.90 0.000000 0.00 0.000000 ( 0.000030 -0.000024 0.000000) 40: 175.44 0.000000 0.00 0.000000 ( 0.000248 0.000056 -0.000000) 41: 176.56 0.000000 0.00 0.000000 (-0.000001 -0.000003 -0.000004) 42: 177.51 0.000000 0.00 0.000000 (-0.000001 0.000004 0.000001) 43: 191.28 0.006079 30.72 0.009917 ( 0.010989 -0.098976 0.000000) 44: 192.27 0.006187 31.27 0.010042 ( 0.099598 0.011057 -0.000000) 45: 207.51 0.000000 0.00 0.000000 ( 0.000615 0.000058 -0.000000) 46: 207.61 0.000000 0.00 0.000000 (-0.000033 -0.000330 0.000000) 47: 209.34 0.000000 0.00 0.000000 (-0.000004 -0.000003 -0.000002) 48: 209.56 0.000000 0.00 0.000000 (-0.000002 -0.000005 0.000004) 49: 240.53 0.000000 0.00 0.000000 (-0.000005 0.000013 -0.000000) 50: 240.67 0.000000 0.00 0.000000 (-0.000016 -0.000033 0.000000) 51: 242.42 0.000000 0.00 0.000000 (-0.000000 -0.000001 0.000008) 52: 242.54 0.000000 0.00 0.000000 (-0.000001 0.000002 0.000000) 53: 273.10 0.000000 0.00 0.000000 (-0.000024 0.000001 0.000000) 54: 273.92 0.000000 0.00 0.000000 (-0.000001 -0.000022 -0.000000) 55: 275.33 0.000000 0.00 0.000000 (-0.000001 -0.000002 0.000004) 56: 275.35 0.000000 0.00 0.000000 (-0.000002 -0.000004 -0.000001) 57: 302.80 0.000000 0.00 0.000000 (-0.000100 0.000015 -0.000000) 58: 302.90 0.000000 0.00 0.000000 ( 0.000055 0.000092 -0.000000) 59: 305.33 0.000000 0.00 0.000000 (-0.000079 0.000002 -0.000000) 60: 305.50 0.000000 0.00 0.000000 ( 0.000007 -0.000089 0.000000) 61: 307.16 0.000000 0.00 0.000000 ( 0.000003 0.000001 -0.000008) 62: 307.19 0.000000 0.00 0.000000 (-0.000000 0.000002 0.000000) 63: 334.94 0.000000 0.00 0.000000 ( 0.000071 -0.000001 0.000000) 64: 334.97 0.000000 0.00 0.000000 ( 0.000001 0.000035 -0.000000) 65: 336.48 0.000000 0.00 0.000000 ( 0.000001 -0.000001 0.000006) 66: 336.75 0.000000 0.00 0.000000 ( 0.000001 0.000002 0.000009) 67: 365.31 0.000000 0.00 0.000000 (-0.000101 -0.000011 0.000000) 68: 365.41 0.000000 0.00 0.000000 (-0.000007 -0.000085 -0.000000) 69: 366.91 0.000000 0.00 0.000000 ( 0.000001 -0.000000 0.000009) 70: 367.27 0.000000 0.00 0.000000 ( 0.000001 0.000001 -0.000016) 71: 389.59 0.000000 0.00 0.000000 (-0.000009 -0.000013 -0.000000) 72: 389.77 0.000000 0.00 0.000000 ( 0.000003 0.000003 0.000000) 73: 391.30 0.000000 0.00 0.000000 ( 0.000001 -0.000003 -0.000009) 74: 391.32 0.000000 0.00 0.000000 ( 0.000003 0.000002 0.000003) 75: 410.96 0.000000 0.00 0.000000 (-0.000014 0.000029 0.000000) 76: 411.84 0.000000 0.00 0.000000 ( 0.000023 0.000023 -0.000000) 77: 413.00 0.000000 0.00 0.000000 (-0.000004 0.000001 0.000003) 78: 413.00 0.000000 0.00 0.000000 (-0.000001 0.000002 -0.000001) 79: 427.20 0.000000 0.00 0.000000 ( 0.000338 0.000317 -0.000000) 80: 427.21 0.000000 0.00 0.000000 ( 0.000190 -0.000331 -0.000000) 81: 429.73 0.000000 0.00 0.000000 (-0.000022 -0.000100 0.000000) 82: 429.91 0.000000 0.00 0.000000 ( 0.000038 -0.000018 0.000000) 83: 431.37 0.000000 0.00 0.000000 (-0.000002 -0.000007 -0.000006) 84: 431.52 0.000000 0.00 0.000000 ( 0.000000 -0.000001 0.000001) 85: 444.84 0.000000 0.00 0.000000 ( 0.000078 0.000022 -0.000000) 86: 444.95 0.000000 0.00 0.000000 ( 0.000006 -0.000074 0.000000) 87: 446.49 0.000000 0.00 0.000000 (-0.000003 0.000002 0.000001) 88: 446.75 0.000000 0.00 0.000000 ( 0.000002 -0.000000 -0.000004) 89: 456.45 0.000000 0.00 0.000000 ( 0.000003 -0.000011 -0.000000) 90: 457.12 0.000000 0.00 0.000000 (-0.000065 -0.000024 0.000000) 91: 458.12 0.000000 0.00 0.000000 ( 0.000001 -0.000002 0.000002) 92: 459.29 0.000000 0.00 0.000000 ( 0.000001 -0.000002 -0.000002) 93: 465.74 0.000001 0.00 0.000000 ( 0.000585 -0.000032 0.000000) 94: 465.75 0.000000 0.00 0.000000 ( 0.000075 -0.000246 -0.000000) 95: 465.79 0.000000 0.00 0.000000 ( 0.000060 0.000016 0.000000) 96: 467.94 0.000000 0.00 0.000000 ( 0.000002 -0.000002 0.000002) 97: 468.02 0.000000 0.00 0.000000 (-0.000000 -0.000001 -0.000000) 98: 471.99 0.000000 0.00 0.000000 ( 0.000431 -0.000044 0.000000) 99: 472.40 0.000001 0.00 0.000000 (-0.000023 0.000630 0.000000) 100: 474.24 0.000000 0.00 0.000000 (-0.000005 0.000001 -0.000001) 101: 475.18 0.003338 16.87 0.002192 ( 0.029618 -0.036266 0.000000) 102: 475.24 0.003333 16.84 0.002188 (-0.036089 -0.029764 0.000000) 103: 475.46 0.000000 0.00 0.000000 ( 0.000001 0.000008 -0.000006) 104: 476.45 0.000011 0.06 0.000007 ( 0.001254 -0.002396 0.000000) 105: 476.48 0.000039 0.20 0.000025 ( 0.005041 0.000280 -0.000000) 106: 478.61 0.000001 0.00 0.000001 ( 0.000428 0.000594 0.000000) 107: 478.68 0.000002 0.01 0.000001 ( 0.001204 0.000129 -0.000000) 108: 479.01 0.000013 0.07 0.000009 ( 0.002681 0.001207 -0.000000) 109: 479.05 0.000017 0.09 0.000011 ( 0.000863 -0.003262 -0.000000) 110: 479.71 0.000000 0.00 0.000000 (-0.000003 0.000000 0.000001) 111: 479.79 0.000000 0.00 0.000000 ( 0.000001 -0.000002 0.000001) 112: 479.97 0.000002 0.01 0.000001 (-0.000265 0.000964 -0.000000) 113: 480.07 0.000000 0.00 0.000000 ( 0.000282 -0.000055 0.000000) 114: 480.24 0.000002 0.01 0.000001 (-0.000926 -0.000682 0.000000) 115: 480.27 0.000004 0.02 0.000002 (-0.000072 0.001515 -0.000000) 116: 480.48 0.000007 0.04 0.000005 (-0.000282 0.002161 -0.000000) 117: 480.54 0.000007 0.04 0.000005 ( 0.001992 0.000783 -0.000000) 118: 483.05 0.000000 0.00 0.000000 (-0.000002 0.000001 -0.000000) 119: 483.14 0.000000 0.00 0.000000 (-0.000000 -0.000001 -0.000001) 120: 484.63 0.000000 0.00 0.000000 ( 0.000000 -0.000000 -0.000002) 121: 485.48 0.000000 0.00 0.000000 (-0.000000 -0.000003 0.000001) 122: 485.51 0.000000 0.00 0.000000 (-0.000003 -0.000000 0.000001) 123: 487.14 0.000000 0.00 0.000000 ( 0.000001 -0.000001 0.000002) 124: 487.30 0.000000 0.00 0.000000 (-0.000001 -0.000004 -0.000012) 125: 488.78 0.000000 0.00 0.000000 (-0.000002 0.000008 0.000002) 126: 488.80 0.000000 0.00 0.000000 ( 0.000004 0.000004 0.000001) 127: 489.46 0.000000 0.00 0.000000 ( 0.000000 -0.000003 0.000002) 128: 489.51 0.000000 0.00 0.000000 (-0.000002 0.000007 -0.000001) 129: 490.03 0.000000 0.00 0.000000 (-0.000002 0.000002 0.000002) 130: 490.10 0.000000 0.00 0.000000 ( 0.000001 0.000002 -0.000005) 131: 546.71 0.000000 0.00 0.000000 (-0.000028 -0.000212 -0.000000) 132: 554.93 0.000000 0.00 0.000000 (-0.000195 0.000030 0.000000) 133: 554.93 0.000000 0.00 0.000000 ( 0.000014 0.000085 0.000000) 134: 682.89 0.000000 0.00 0.000000 (-0.000018 0.000065 0.000000) 135: 682.98 0.000000 0.00 0.000000 (-0.000063 -0.000036 0.000000) 136: 809.83 0.000000 0.00 0.000000 (-0.000022 0.000027 -0.000000) 137: 809.84 0.000000 0.00 0.000000 ( 0.000024 0.000023 -0.000000) 138: 934.79 0.000000 0.00 0.000000 ( 0.000066 0.000006 -0.000000) 139: 934.80 0.000000 0.00 0.000000 ( 0.000002 -0.000088 -0.000000) 140: 1057.07 0.000000 0.00 0.000000 (-0.000004 -0.000001 0.000000) 141: 1057.25 0.000000 0.00 0.000000 (-0.000003 -0.000001 0.000000) 142: 1176.39 0.000000 0.00 0.000000 (-0.000107 -0.000028 -0.000000) 143: 1176.39 0.000000 0.00 0.000000 ( 0.000041 -0.000070 0.000000) 144: 1291.88 0.000000 0.00 0.000000 (-0.000001 -0.000032 0.000000) 145: 1292.03 0.000000 0.00 0.000000 ( 0.000033 0.000003 0.000000) 146: 1403.30 0.000000 0.00 0.000000 (-0.000001 -0.000080 -0.000000) 147: 1403.34 0.000000 0.00 0.000000 (-0.000003 -0.000001 -0.000000) 148: 1509.83 0.000000 0.00 0.000000 ( 0.000122 0.000000 0.000000) 149: 1509.87 0.000000 0.00 0.000000 (-0.000001 0.000121 0.000000) 150: 1551.04 0.009357 47.29 0.001883 ( 0.006324 0.042926 -0.000000) 151: 1551.11 0.009326 47.13 0.001876 (-0.042848 0.006354 0.000000) 152: 1610.66 0.000000 0.00 0.000000 (-0.000021 -0.000072 0.000000) 153: 1610.68 0.000000 0.00 0.000000 (-0.000094 0.000013 0.000000) 154: 1703.89 0.000000 0.00 0.000000 (-0.000057 0.000003 0.000000) 155: 1703.91 0.000000 0.00 0.000000 (-0.000004 -0.000058 0.000000) 156: 1780.61 0.000000 0.00 0.000000 (-0.000004 -0.000016 0.000000) 157: 1780.83 0.000000 0.00 0.000000 ( 0.000029 -0.000002 0.000000) 158: 1859.31 0.000000 0.00 0.000000 ( 0.000002 -0.000036 -0.000001) 159: 1859.84 0.000000 0.00 0.000000 (-0.000005 -0.000053 0.000000) 160: 1914.16 0.000000 0.00 0.000000 ( 0.000002 -0.000001 -0.000000) 161: 1914.20 0.000000 0.00 0.000000 (-0.000007 0.000000 0.000000) 162: 1977.33 0.000000 0.00 0.000000 ( 0.000021 -0.000004 0.000000) 163: 1977.39 0.000000 0.00 0.000000 (-0.000006 -0.000019 0.000000) 164: 2028.16 0.000000 0.00 0.000000 (-0.000005 0.000027 0.000000) 165: 2028.25 0.000000 0.00 0.000000 (-0.000021 0.000005 0.000000) 166: 2043.20 0.000000 0.00 0.000000 (-0.000001 -0.000030 0.000000) 167: 2043.25 0.000000 0.00 0.000000 ( 0.000018 -0.000003 0.000000) 168: 2102.72 0.000000 0.00 0.000000 ( 0.000006 -0.000004 -0.000000) 169: 2102.80 0.000000 0.00 0.000000 ( 0.000001 0.000002 -0.000000) 170: 2131.09 0.000000 0.00 0.000000 ( 0.000004 0.000028 0.000000) 171: 2131.26 0.000000 0.00 0.000000 (-0.000001 -0.000028 -0.000000) 172: 2153.76 0.000000 0.00 0.000000 (-0.000011 0.000058 -0.000000) 173: 2153.80 0.000000 0.00 0.000000 (-0.000056 -0.000008 0.000000) 174: 2194.40 0.000000 0.00 0.000000 ( 0.000026 0.000098 0.000000) 175: 2194.59 0.000000 0.00 0.000000 ( 0.000040 -0.000000 -0.000000) 176: 2194.89 0.000000 0.00 0.000000 (-0.000011 -0.000047 -0.000000) 177: 2195.06 0.000000 0.00 0.000000 (-0.000010 -0.000002 -0.000000) 178: 2224.87 0.000000 0.00 0.000000 ( 0.000069 -0.000009 0.000000) 179: 2224.87 0.000000 0.00 0.000000 ( 0.000007 0.000086 0.000000) 180: 2230.26 0.000000 0.00 0.000000 ( 0.000016 -0.000003 0.000000) 181: 2230.31 0.000000 0.00 0.000000 ( 0.000027 0.000003 0.000000) 182: 2241.97 0.000000 0.00 0.000000 (-0.000012 -0.000004 0.000000) 183: 2242.34 0.000000 0.00 0.000000 ( 0.000011 -0.000005 0.000000) 184: 2244.83 0.000000 0.00 0.000000 (-0.000018 0.000005 -0.000000) 185: 2244.86 0.000000 0.00 0.000000 ( 0.000018 -0.000081 0.000000) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 6 The total number of vibrations considered is 180 -------------------------- 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. 5.01 E(vib) ... 0.59 freq. 5.27 E(vib) ... 0.58 freq. 7.11 E(vib) ... 0.58 freq. 7.12 E(vib) ... 0.58 freq. 15.12 E(vib) ... 0.57 freq. 15.16 E(vib) ... 0.57 freq. 15.19 E(vib) ... 0.57 freq. 15.24 E(vib) ... 0.57 freq. 27.84 E(vib) ... 0.55 freq. 27.97 E(vib) ... 0.55 freq. 28.70 E(vib) ... 0.55 freq. 28.77 E(vib) ... 0.55 freq. 44.61 E(vib) ... 0.53 freq. 44.67 E(vib) ... 0.53 freq. 45.83 E(vib) ... 0.53 freq. 45.92 E(vib) ... 0.53 freq. 64.92 E(vib) ... 0.50 freq. 65.04 E(vib) ... 0.50 freq. 66.42 E(vib) ... 0.50 freq. 66.47 E(vib) ... 0.50 freq. 88.58 E(vib) ... 0.47 freq. 88.60 E(vib) ... 0.47 freq. 90.17 E(vib) ... 0.47 freq. 90.24 E(vib) ... 0.47 freq. 114.97 E(vib) ... 0.44 freq. 115.27 E(vib) ... 0.44 freq. 116.40 E(vib) ... 0.44 freq. 117.31 E(vib) ... 0.44 freq. 133.26 E(vib) ... 0.42 freq. 144.13 E(vib) ... 0.41 freq. 144.17 E(vib) ... 0.41 freq. 145.93 E(vib) ... 0.41 freq. 146.00 E(vib) ... 0.41 freq. 174.90 E(vib) ... 0.38 freq. 175.44 E(vib) ... 0.38 freq. 176.56 E(vib) ... 0.38 freq. 177.51 E(vib) ... 0.37 freq. 191.28 E(vib) ... 0.36 freq. 192.27 E(vib) ... 0.36 freq. 207.51 E(vib) ... 0.34 freq. 207.61 E(vib) ... 0.34 freq. 209.34 E(vib) ... 0.34 freq. 209.56 E(vib) ... 0.34 freq. 240.53 E(vib) ... 0.31 freq. 240.67 E(vib) ... 0.31 freq. 242.42 E(vib) ... 0.31 freq. 242.54 E(vib) ... 0.31 freq. 273.10 E(vib) ... 0.29 freq. 273.92 E(vib) ... 0.28 freq. 275.33 E(vib) ... 0.28 freq. 275.35 E(vib) ... 0.28 freq. 302.80 E(vib) ... 0.26 freq. 302.90 E(vib) ... 0.26 freq. 305.33 E(vib) ... 0.26 freq. 305.50 E(vib) ... 0.26 freq. 307.16 E(vib) ... 0.26 freq. 307.19 E(vib) ... 0.26 freq. 334.94 E(vib) ... 0.24 freq. 334.97 E(vib) ... 0.24 freq. 336.48 E(vib) ... 0.24 freq. 336.75 E(vib) ... 0.24 freq. 365.31 E(vib) ... 0.22 freq. 365.41 E(vib) ... 0.22 freq. 366.91 E(vib) ... 0.22 freq. 367.27 E(vib) ... 0.21 freq. 389.59 E(vib) ... 0.20 freq. 389.77 E(vib) ... 0.20 freq. 391.30 E(vib) ... 0.20 freq. 391.32 E(vib) ... 0.20 freq. 410.96 E(vib) ... 0.19 freq. 411.84 E(vib) ... 0.19 freq. 413.00 E(vib) ... 0.19 freq. 413.00 E(vib) ... 0.19 freq. 427.20 E(vib) ... 0.18 freq. 427.21 E(vib) ... 0.18 freq. 429.73 E(vib) ... 0.18 freq. 429.91 E(vib) ... 0.18 freq. 431.37 E(vib) ... 0.18 freq. 431.52 E(vib) ... 0.18 freq. 444.84 E(vib) ... 0.17 freq. 444.95 E(vib) ... 0.17 freq. 446.49 E(vib) ... 0.17 freq. 446.75 E(vib) ... 0.17 freq. 456.45 E(vib) ... 0.16 freq. 457.12 E(vib) ... 0.16 freq. 458.12 E(vib) ... 0.16 freq. 459.29 E(vib) ... 0.16 freq. 465.74 E(vib) ... 0.16 freq. 465.75 E(vib) ... 0.16 freq. 465.79 E(vib) ... 0.16 freq. 467.94 E(vib) ... 0.16 freq. 468.02 E(vib) ... 0.16 freq. 471.99 E(vib) ... 0.15 freq. 472.40 E(vib) ... 0.15 freq. 474.24 E(vib) ... 0.15 freq. 475.18 E(vib) ... 0.15 freq. 475.24 E(vib) ... 0.15 freq. 475.46 E(vib) ... 0.15 freq. 476.45 E(vib) ... 0.15 freq. 476.48 E(vib) ... 0.15 freq. 478.61 E(vib) ... 0.15 freq. 478.68 E(vib) ... 0.15 freq. 479.01 E(vib) ... 0.15 freq. 479.05 E(vib) ... 0.15 freq. 479.71 E(vib) ... 0.15 freq. 479.79 E(vib) ... 0.15 freq. 479.97 E(vib) ... 0.15 freq. 480.07 E(vib) ... 0.15 freq. 480.24 E(vib) ... 0.15 freq. 480.27 E(vib) ... 0.15 freq. 480.48 E(vib) ... 0.15 freq. 480.54 E(vib) ... 0.15 freq. 483.05 E(vib) ... 0.15 freq. 483.14 E(vib) ... 0.15 freq. 484.63 E(vib) ... 0.15 freq. 485.48 E(vib) ... 0.15 freq. 485.51 E(vib) ... 0.15 freq. 487.14 E(vib) ... 0.15 freq. 487.30 E(vib) ... 0.15 freq. 488.78 E(vib) ... 0.15 freq. 488.80 E(vib) ... 0.15 freq. 489.46 E(vib) ... 0.15 freq. 489.51 E(vib) ... 0.15 freq. 490.03 E(vib) ... 0.15 freq. 490.10 E(vib) ... 0.15 freq. 546.71 E(vib) ... 0.12 freq. 554.93 E(vib) ... 0.12 freq. 554.93 E(vib) ... 0.12 freq. 682.89 E(vib) ... 0.08 freq. 682.98 E(vib) ... 0.08 freq. 809.83 E(vib) ... 0.05 freq. 809.84 E(vib) ... 0.05 freq. 934.79 E(vib) ... 0.03 freq. 934.80 E(vib) ... 0.03 freq. 1057.07 E(vib) ... 0.02 freq. 1057.25 E(vib) ... 0.02 freq. 1176.39 E(vib) ... 0.01 freq. 1176.39 E(vib) ... 0.01 freq. 1291.88 E(vib) ... 0.01 freq. 1292.03 E(vib) ... 0.01 freq. 1403.30 E(vib) ... 0.00 freq. 1403.34 E(vib) ... 0.00 freq. 1509.83 E(vib) ... 0.00 freq. 1509.87 E(vib) ... 0.00 freq. 1551.04 E(vib) ... 0.00 freq. 1551.11 E(vib) ... 0.00 freq. 1610.66 E(vib) ... 0.00 freq. 1610.68 E(vib) ... 0.00 freq. 1703.89 E(vib) ... 0.00 freq. 1703.91 E(vib) ... 0.00 freq. 1780.61 E(vib) ... 0.00 freq. 1780.83 E(vib) ... 0.00 freq. 1859.31 E(vib) ... 0.00 freq. 1859.84 E(vib) ... 0.00 freq. 1914.16 E(vib) ... 0.00 freq. 1914.20 E(vib) ... 0.00 freq. 1977.33 E(vib) ... 0.00 freq. 1977.39 E(vib) ... 0.00 freq. 2028.16 E(vib) ... 0.00 freq. 2028.25 E(vib) ... 0.00 freq. 2043.20 E(vib) ... 0.00 freq. 2043.25 E(vib) ... 0.00 freq. 2102.72 E(vib) ... 0.00 freq. 2102.80 E(vib) ... 0.00 freq. 2131.09 E(vib) ... 0.00 freq. 2131.26 E(vib) ... 0.00 freq. 2153.76 E(vib) ... 0.00 freq. 2153.80 E(vib) ... 0.00 freq. 2194.40 E(vib) ... 0.00 freq. 2194.59 E(vib) ... 0.00 freq. 2194.89 E(vib) ... 0.00 freq. 2195.06 E(vib) ... 0.00 freq. 2224.87 E(vib) ... 0.00 freq. 2224.87 E(vib) ... 0.00 freq. 2230.26 E(vib) ... 0.00 freq. 2230.31 E(vib) ... 0.00 freq. 2241.97 E(vib) ... 0.00 freq. 2242.34 E(vib) ... 0.00 freq. 2244.83 E(vib) ... 0.00 freq. 2244.86 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 ... -2360.42070045 Eh Zero point energy ... 0.29659344 Eh 186.11 kcal/mol Thermal vibrational correction ... 0.05809695 Eh 36.46 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 -2360.06317752 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.06092949 Eh 38.23 kcal/mol Non-thermal (ZPE) correction 0.29659344 Eh 186.11 kcal/mol ----------------------------------------------------------------------- Total correction 0.35752293 Eh 224.35 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -2360.06317752 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2360.06223331 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: Cs, Symmetry Number: 1 Rotational constants in cm-1: 0.000287 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 ... 0.10831223 Eh 67.97 kcal/mol Rotational entropy ... 0.02139667 Eh 13.43 kcal/mol Translational entropy ... 0.02171481 Eh 13.63 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.15142372 Eh 95.02 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)= 0.02139667 Eh 13.43 kcal/mol| | sn= 2 | S(rot)= 0.02074222 Eh 13.02 kcal/mol| | sn= 3 | S(rot)= 0.02035939 Eh 12.78 kcal/mol| | sn= 4 | S(rot)= 0.02008776 Eh 12.61 kcal/mol| | sn= 5 | S(rot)= 0.01987707 Eh 12.47 kcal/mol| | sn= 6 | S(rot)= 0.01970493 Eh 12.37 kcal/mol| | sn= 7 | S(rot)= 0.01955938 Eh 12.27 kcal/mol| | sn= 8 | S(rot)= 0.01943331 Eh 12.19 kcal/mol| | sn= 9 | S(rot)= 0.01932210 Eh 12.12 kcal/mol| | sn=10 | S(rot)= 0.01922262 Eh 12.06 kcal/mol| | sn=11 | S(rot)= 0.01913263 Eh 12.01 kcal/mol| | sn=12 | S(rot)= 0.01905047 Eh 11.95 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01368603 Eh 8.59 kcal/mol| | Cinfv | S(rot)= 0.01434048 Eh 9.00 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -2360.06223331 Eh Total entropy correction ... -0.15142372 Eh -95.02 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -2360.21365703 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.20704342 Eh 129.92 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 C62a.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 ... 2600.637 sec (= 43.344 min) Startup calculation ... 216.619 sec (= 3.610 min) 8.3 % SCF iterations ... 806.464 sec (= 13.441 min) 31.0 % Property integrals ... 282.233 sec (= 4.704 min) 10.9 % SCF Response ... 1063.176 sec (= 17.720 min) 40.9 % Property calculations ... 37.527 sec (= 0.625 min) 1.4 % SCF Gradient evaluation ... 194.356 sec (= 3.239 min) 7.5 % Geometry relaxation ... 0.262 sec (= 0.004 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 46 minutes 7 seconds 791 msec ORCA terminated with exit code 0.